iterations/neb1_max1_image04_iter9_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 03:54:39
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- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.80
2 0.415 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.80
19 2.80
3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.80
4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.80
5 0.915 0.415 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.915 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79
24 2.81
7 0.665 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.79
22 2.80
9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.81
11 0.665 0.915 1.000- 10 2.77 9 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.165 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
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 2.79 29 2.80
31 2.80
14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79
27 2.80
15 0.415 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.80
16 0.165 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.80
17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.80
18 0.748 0.499 0.079- 41 2.76 36 2.77 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.80 2 2.80
20 0.999 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 38 2.77 37 2.77 19 2.77 39 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77
35 2.78 16 2.80 8 2.80 15 2.80
23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 24 2.77 39 2.77 32 2.77 19 2.77 26 2.77
22 2.77 8 2.79 2 2.79 4 2.80
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.80 35 2.80 6 2.81
25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 41 2.77 19 2.77 31 2.77 18 2.77 27 2.77
26 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 34 2.77 26 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.998 0.748 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.80 13 2.80
30 0.748 0.999 0.079- 40 2.76 37 2.77 29 2.77 48 2.77 21 2.77 31 2.77 32 2.77 17 2.77
28 2.78 13 2.79 11 2.80 9 2.80
31 0.498 0.249 0.079- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.79 13 2.80
32 0.998 0.999 0.078- 47 2.75 29 2.77 48 2.77 23 2.77 46 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.79 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 36 2.77 40 2.78 43 2.78 53 2.78
47 2.78 28 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79
20 2.79 57 2.79 51 2.80 24 2.80
36 0.832 0.582 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 35 2.77 17 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77
33 2.78 50 2.80 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.081 0.157- 22 2.76 45 2.76 46 2.77 23 2.77 38 2.77 21 2.77 33 2.77 35 2.77
37 2.77 50 2.79 61 2.80 57 2.81
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 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.76 36 2.77 43 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.331 0.156- 24 2.75 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.78
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 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.81 61 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 23 2.77 47 2.77 45 2.77 48 2.77 32 2.77
35 2.78 57 2.80 63 2.80 59 2.81
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
53 2.78 34 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 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 33 2.80
51 2.81
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 49 2.80 50 2.81
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.74 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 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
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 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.81
58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.915 0.165 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 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- 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.165 0.915 0.235- 53 2.74 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 2.81
38 2.81
65 0.507 0.362 0.321- 69 0.98 66 1.56 49 2.68
66 0.417 0.523 0.315- 69 0.99 65 1.56 67 2.36 49 2.66
67 0.252 0.449 0.321- 70 1.00 68 1.57 66 2.36 51 2.71
68 0.090 0.551 0.319- 70 0.98 67 1.57 51 2.69
69 0.413 0.441 0.327- 65 0.98 66 0.99
70 0.161 0.452 0.317- 68 0.98 67 1.00
71 0.558 0.452 0.404-
72 0.300 0.583 0.418-
73 0.428 0.451 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899760 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)
0.664517170 0.665430960 0.999872900
0.414706940 0.915246150 0.999789150
0.414688440 0.665475330 0.999827300
0.164564250 0.915493970 0.999655750
0.914688410 0.415308120 0.000134080
0.914593340 0.165470520 0.999848030
0.664764400 0.415265110 0.999757470
0.164641800 0.165505520 0.000197570
0.914422600 0.915532870 0.999658640
0.914488440 0.665365050 0.999928990
0.664622120 0.915314500 0.999747600
0.164517000 0.665451890 0.999790640
0.664806460 0.165194560 0.999808500
0.414699570 0.415212310 0.999786020
0.414632140 0.165224400 0.000076210
0.164562000 0.415227460 0.000122740
0.748142670 0.748397690 0.078690320
0.748268470 0.498592250 0.078721870
0.498225370 0.748506760 0.078777780
0.998530050 0.498361540 0.079183400
0.498069200 0.998463400 0.078726860
0.248048540 0.249001630 0.079369520
0.248288460 0.998742320 0.078640130
0.998810150 0.249114540 0.079164600
0.498246210 0.498467670 0.078438650
0.248097600 0.748750660 0.078427860
0.248051890 0.498468390 0.078715450
0.998146960 0.748329790 0.078499620
0.748365790 0.248601270 0.078674370
0.747982750 0.998763970 0.078636770
0.497625190 0.248714590 0.078699350
0.998018460 0.999123100 0.078469970
0.330478900 0.332100320 0.156929860
0.081777800 0.581559120 0.156807370
0.082609560 0.332557700 0.158044950
0.831520240 0.581538160 0.156596900
0.581624350 0.081903220 0.156391510
0.581905440 0.831613960 0.156420950
0.331693680 0.081296000 0.156673660
0.831713470 0.832136040 0.156095450
0.582092500 0.581116470 0.156386280
0.582381190 0.330944270 0.155883420
0.331766080 0.582423490 0.155796340
0.832566690 0.331225840 0.156378580
0.331326770 0.832106910 0.156216950
0.081596280 0.082300160 0.156428930
0.080877240 0.832875710 0.155731820
0.831810500 0.081936580 0.156476340
0.415750620 0.414631230 0.233333390
0.416186150 0.162771550 0.235570960
0.162773780 0.415468990 0.237865480
0.665662500 0.164136280 0.235844160
0.164580070 0.667744470 0.234369590
0.914920460 0.915294290 0.235548320
0.912731740 0.666940580 0.235248100
0.665156250 0.914703000 0.235637560
0.165371170 0.163019910 0.236078150
0.913091340 0.414946550 0.236013900
0.915183560 0.164528020 0.235818510
0.665876140 0.414557810 0.235479250
0.415440870 0.914267100 0.235740900
0.415733170 0.665486790 0.235527340
0.165285320 0.914933160 0.235447950
0.664791850 0.664888650 0.235794850
0.506634110 0.362231880 0.320599880
0.416863130 0.523202620 0.314930110
0.251647800 0.449164550 0.321419080
0.089771540 0.550789120 0.319045430
0.413106160 0.441322930 0.326863670
0.161240540 0.451727260 0.316995810
0.557867580 0.452131890 0.404489910
0.299602850 0.582698390 0.418336830
0.428322000 0.450980170 0.412684790
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)
0.66451717 0.66543096 0.99987290
0.41470694 0.91524615 0.99978915
0.41468844 0.66547533 0.99982730
0.16456425 0.91549397 0.99965575
0.91468841 0.41530812 0.00013408
0.91459334 0.16547052 0.99984803
0.66476440 0.41526511 0.99975747
0.16464180 0.16550552 0.00019757
0.91442260 0.91553287 0.99965864
0.91448844 0.66536505 0.99992899
0.66462212 0.91531450 0.99974760
0.16451700 0.66545189 0.99979064
0.66480646 0.16519456 0.99980850
0.41469957 0.41521231 0.99978602
0.41463214 0.16522440 0.00007621
0.16456200 0.41522746 0.00012274
0.74814267 0.74839769 0.07869032
0.74826847 0.49859225 0.07872187
0.49822537 0.74850676 0.07877778
0.99853005 0.49836154 0.07918340
0.49806920 0.99846340 0.07872686
0.24804854 0.24900163 0.07936952
0.24828846 0.99874232 0.07864013
0.99881015 0.24911454 0.07916460
0.49824621 0.49846767 0.07843865
0.24809760 0.74875066 0.07842786
0.24805189 0.49846839 0.07871545
0.99814696 0.74832979 0.07849962
0.74836579 0.24860127 0.07867437
0.74798275 0.99876397 0.07863677
0.49762519 0.24871459 0.07869935
0.99801846 0.99912310 0.07846997
0.33047890 0.33210032 0.15692986
0.08177780 0.58155912 0.15680737
0.08260956 0.33255770 0.15804495
0.83152024 0.58153816 0.15659690
0.58162435 0.08190322 0.15639151
0.58190544 0.83161396 0.15642095
0.33169368 0.08129600 0.15667366
0.83171347 0.83213604 0.15609545
0.58209250 0.58111647 0.15638628
0.58238119 0.33094427 0.15588342
0.33176608 0.58242349 0.15579634
0.83256669 0.33122584 0.15637858
0.33132677 0.83210691 0.15621695
0.08159628 0.08230016 0.15642893
0.08087724 0.83287571 0.15573182
0.83181050 0.08193658 0.15647634
0.41575062 0.41463123 0.23333339
0.41618615 0.16277155 0.23557096
0.16277378 0.41546899 0.23786548
0.66566250 0.16413628 0.23584416
0.16458007 0.66774447 0.23436959
0.91492046 0.91529429 0.23554832
0.91273174 0.66694058 0.23524810
0.66515625 0.91470300 0.23563756
0.16537117 0.16301991 0.23607815
0.91309134 0.41494655 0.23601390
0.91518356 0.16452802 0.23581851
0.66587614 0.41455781 0.23547925
0.41544087 0.91426710 0.23574090
0.41573317 0.66548679 0.23552734
0.16528532 0.91493316 0.23544795
0.66479185 0.66488865 0.23579485
0.50663411 0.36223188 0.32059988
0.41686313 0.52320262 0.31493011
0.25164780 0.44916455 0.32141908
0.08977154 0.55078912 0.31904543
0.41310616 0.44132293 0.32686367
0.16124054 0.45172726 0.31699581
0.55786758 0.45213189 0.40448991
0.29960285 0.58269839 0.41833683
0.42832200 0.45098017 0.41268479
position of ions in cartesian coordinates (Angst):
11.05621837 6.38915991 29.04871792
9.67143536 8.78776967 29.04628478
8.28663825 6.38958593 29.04739313
6.89950221 8.79014913 29.04240919
12.44329843 3.98759623 0.00389535
11.05728220 1.58877130 29.04799539
9.67217756 3.98718327 29.04536440
2.74283867 1.58910736 0.00573988
15.21332221 8.79052263 29.04249315
13.82725942 6.38852707 29.05034747
12.44259880 8.78842594 29.04507765
5.51288263 6.38936087 29.04632807
8.28639033 1.58612166 29.04684694
6.89944116 3.98667631 29.04619385
5.51289814 1.58640817 0.00221408
4.12627498 3.98682177 0.00356589
12.44328781 7.18576803 2.28614348
11.05989863 4.78725188 2.28706008
9.67308438 7.18681527 2.28868440
13.83324475 4.78503671 2.30046864
11.05697503 9.58678317 2.28720505
4.13041733 2.39079834 2.30587587
8.28922718 9.58946123 2.28468534
12.45466196 2.39188245 2.29992245
8.28723629 4.78605572 2.27883186
6.90129492 7.18915708 2.27851838
5.51336094 4.78606264 2.28687356
15.21468392 7.18511608 2.28060318
9.67516516 2.38695426 2.28568009
13.82940770 9.58966910 2.28458772
6.89585744 2.38804231 2.28640582
16.60351937 9.59311730 2.27974178
5.50496789 3.18867347 4.55919071
4.13050606 5.58386134 4.55563208
2.75940083 3.19306502 4.59158676
12.44270915 5.58366010 4.54951742
6.90243725 0.78639679 4.54355034
11.06153752 7.98477212 4.54440565
4.12811488 0.78056654 4.55174748
13.83402824 7.98978489 4.53494909
9.67499118 5.57961122 4.54339840
8.29137482 3.17757362 4.52878910
6.90689265 5.59216062 4.52625922
11.06671725 3.18027712 4.54317470
8.28612957 7.98950519 4.53847896
1.36087658 0.79020802 4.54463749
5.51368254 7.99688685 4.52438476
9.67641095 0.78671710 4.54601486
6.90787286 3.98109705 6.77889742
5.51653004 1.56285704 6.84390423
4.10778807 3.98914083 6.91056556
8.29001464 1.57596055 6.85184135
5.52629069 6.41137316 6.80900153
15.21751938 8.78823189 6.84324648
13.81651693 6.40365458 6.83452437
12.44513083 8.78255460 6.84583912
2.73714627 1.56524168 6.85863932
12.42358753 3.98412461 6.85677270
11.05860121 1.57972185 6.85109615
9.68058243 3.98039211 6.84123983
9.67414505 8.77836929 6.84884139
8.29828460 6.38969596 6.84263696
6.90438782 8.78476449 6.84033049
11.05625746 6.38395290 6.85040877
7.62501584 3.47798276 9.31419931
7.52206720 5.02354926 9.14947883
5.27991507 4.31267000 9.33799905
4.04855990 5.28842205 9.26903879
7.02651809 4.23737839 9.49617751
4.29178509 4.33727595 9.20949239
8.69139237 4.34116102 11.75140690
6.55182604 5.59480009 12.15369330
7.24874901 4.33010274 11.98948792
--------------------------------------------------------------------------------------------------------
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 : 9000
total energy-change (2. order) : 0.4216333E+04 (-0.2538061E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14400.880272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010843 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136704
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400567.12296120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40480173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00125105
eigenvalues EBANDS = 2462.34007801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.33326083 eV
energy without entropy = 4216.33451188 energy(sigma->0) = 4216.33367785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4321926E+04 (-0.3928195E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14400.880272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010843 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136704
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400567.12296120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40480173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00426049
eigenvalues EBANDS = -1859.58300572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.59283234 eV
energy without entropy = -105.58857185 energy(sigma->0) = -105.59141217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3217510E+03 (-0.3007892E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14400.880272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010843 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136704
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400567.12296120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40480173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01371317
eigenvalues EBANDS = -2181.35193144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.34378439 eV
energy without entropy = -427.35749756 energy(sigma->0) = -427.34835545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8469154E+01 (-0.8371607E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14400.880272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010843 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136704
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400567.12296120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40480173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01388612
eigenvalues EBANDS = -2189.82125815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.81293817 eV
energy without entropy = -435.82682428 energy(sigma->0) = -435.81756687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2803715E+00 (-0.2796679E+00)
number of electron 674.0000008 magnetization 69.8757954
augmentation part 188.3472699 magnetization 53.6291000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14400.880272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99377E+01 rms(broyden)= 0.99373E+01
rms(prec ) = 0.10013E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136704
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400567.12296120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40480173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01389382
eigenvalues EBANDS = -2190.10163736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.09330967 eV
energy without entropy = -436.10720349 energy(sigma->0) = -436.09794094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4681330E+02 (-0.1088020E+02)
number of electron 674.0000009 magnetization 67.1235420
augmentation part 199.5075200 magnetization 50.9666876
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.850107 electrons x Angstroem
Tr[quadrupol] -14388.052373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021142 eV
added-field ion interaction 42.980126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72390E+01 rms(broyden)= 0.72383E+01
rms(prec ) = 0.77656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.61119361
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399706.37058246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99627998
PAW double counting = 52063.47527123 -50355.39268470
entropy T*S EENTRO = 0.01099077
eigenvalues EBANDS = -2961.82977998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.28000897 eV
energy without entropy = -389.29099973 energy(sigma->0) = -389.28367255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11381
total energy-change (2. order) :-0.4142507E+03 (-0.4325644E+02)
number of electron 674.0000007 magnetization 65.5842759
augmentation part 181.3017145 magnetization 47.1537421
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.610048 electrons x Angstroem
Tr[quadrupol] -14389.569431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.278240 eV
added-field ion interaction -472.247281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14904E+02 rms(broyden)= 0.14904E+02
rms(prec ) = 0.20071E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5994
1.0528 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 880.12668877
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400591.07056747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50901511
PAW double counting = 55909.50677322 -54233.77295601
entropy T*S EENTRO = -0.00202073
eigenvalues EBANDS = -1935.04694509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -803.53070961 eV
energy without entropy = -803.52868888 energy(sigma->0) = -803.53003603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) : 0.3086740E+03 (-0.1138375E+02)
number of electron 674.0000008 magnetization 62.7131286
augmentation part 195.9405547 magnetization 50.5764157
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.347546 electrons x Angstroem
Tr[quadrupol] -14404.654714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.161225 eV
added-field ion interaction 125.692558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90328E+01 rms(broyden)= 0.90324E+01
rms(prec ) = 0.10201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.3941 0.3319 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1479.18354339
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400299.03631852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35847444
PAW double counting = 57809.93027796 -56158.32858284
entropy T*S EENTRO = -0.01741908
eigenvalues EBANDS = -2493.16601714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.85673919 eV
energy without entropy = -494.83932011 energy(sigma->0) = -494.85093283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.8114177E+02 (-0.6725510E+01)
number of electron 674.0000008 magnetization 60.1420161
augmentation part 200.2135407 magnetization 48.7799761
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.287985 electrons x Angstroem
Tr[quadrupol] -14379.596565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002426 eV
added-field ion interaction -16.278560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56424E+01 rms(broyden)= 0.56420E+01
rms(prec ) = 0.75331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
1.7160 0.6334 0.3768 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.37122330
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399673.08728734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.99078263
PAW double counting = 60580.55613176 -58959.09406101
entropy T*S EENTRO = -0.02757192
eigenvalues EBANDS = -2870.64348859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71496857 eV
energy without entropy = -413.68739665 energy(sigma->0) = -413.70577793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.2740782E+02 (-0.3946329E+01)
number of electron 674.0000008 magnetization 58.3830104
augmentation part 200.2086070 magnetization 43.6190888
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.010322 electrons x Angstroem
Tr[quadrupol] -14404.739458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.118232 eV
added-field ion interaction -89.642723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39145E+01 rms(broyden)= 0.39143E+01
rms(prec ) = 0.54927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
1.8703 0.5611 0.5611 0.3778 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.89125448
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400254.24644247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79384779
PAW double counting = 61164.72191121 -59537.42671740
entropy T*S EENTRO = 0.00811144
eigenvalues EBANDS = -2196.26841658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.30714892 eV
energy without entropy = -386.31526036 energy(sigma->0) = -386.30985274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.8361490E+00 (-0.2169343E+01)
number of electron 674.0000008 magnetization 56.4825349
augmentation part 200.2367451 magnetization 40.3729076
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.430435 electrons x Angstroem
Tr[quadrupol] -14416.923914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005420 eV
added-field ion interaction -15.340866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43923E+01 rms(broyden)= 0.43916E+01
rms(prec ) = 0.56292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6833
2.1700 0.7077 0.4417 0.4417 0.1238 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.30592357
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400454.55105331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10159871
PAW double counting = 61666.89672289 -60041.60566595
entropy T*S EENTRO = -0.01868408
eigenvalues EBANDS = -2070.49144233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.14329790 eV
energy without entropy = -387.12461382 energy(sigma->0) = -387.13706988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9990
total energy-change (2. order) : 0.9971737E+01 (-0.6503759E+00)
number of electron 674.0000008 magnetization 55.6835913
augmentation part 200.4044349 magnetization 39.9400874
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.140500 electrons x Angstroem
Tr[quadrupol] -14410.540041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000578 eV
added-field ion interaction 5.426653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29216E+01 rms(broyden)= 0.29215E+01
rms(prec ) = 0.36974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6517
2.0411 0.6386 0.6386 0.4337 0.4337 0.1232 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.07828544
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400318.64325419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65070017
PAW double counting = 62447.97092792 -60831.59984147
entropy T*S EENTRO = 0.00473390
eigenvalues EBANDS = -2206.85241539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.17156101 eV
energy without entropy = -377.17629492 energy(sigma->0) = -377.17313898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.1824483E+01 (-0.3550872E+00)
number of electron 674.0000008 magnetization 54.9913746
augmentation part 201.0037621 magnetization 38.9260289
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.478250 electrons x Angstroem
Tr[quadrupol] -14403.072019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006691 eV
added-field ion interaction 17.045020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23223E+01 rms(broyden)= 0.23223E+01
rms(prec ) = 0.29989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
2.0562 0.5926 0.5926 0.4664 0.4664 0.1234 0.3495 0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.69053848
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400141.33313892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.88928668
PAW double counting = 62086.89598379 -60468.10506563
entropy T*S EENTRO = -0.00360947
eigenvalues EBANDS = -2395.60037573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.34707819 eV
energy without entropy = -375.34346872 energy(sigma->0) = -375.34587504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) : 0.4387438E+00 (-0.1528859E+00)
number of electron 674.0000008 magnetization 53.4960519
augmentation part 201.0723991 magnetization 37.9202548
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.565901 electrons x Angstroem
Tr[quadrupol] -14398.345397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009369 eV
added-field ion interaction 18.480471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14115E+01 rms(broyden)= 0.14114E+01
rms(prec ) = 0.16230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6250
2.1171 0.7614 0.7614 0.5930 0.4081 0.4081 0.1233 0.2507 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.12331231
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400050.19881514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.47469211
PAW double counting = 62092.97574465 -60474.38128830
entropy T*S EENTRO = -0.01408717
eigenvalues EBANDS = -2485.10719548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.90833441 eV
energy without entropy = -374.89424724 energy(sigma->0) = -374.90363869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10386
total energy-change (2. order) :-0.3905899E+01 (-0.1135050E+00)
number of electron 674.0000008 magnetization 51.3525748
augmentation part 201.1430232 magnetization 35.6568363
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.656644 electrons x Angstroem
Tr[quadrupol] -14393.449954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012614 eV
added-field ion interaction 21.443851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13180E+01 rms(broyden)= 0.13179E+01
rms(prec ) = 0.14990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
2.0843 0.7889 0.7889 0.6558 0.6558 0.3829 0.3829 0.1233 0.2425 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.08344671
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399965.96463760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.04171872
PAW double counting = 62285.06531563 -60668.13526700
entropy T*S EENTRO = -0.01070168
eigenvalues EBANDS = -2571.11341080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.81423341 eV
energy without entropy = -378.80353174 energy(sigma->0) = -378.81066619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10567
total energy-change (2. order) :-0.4481550E+01 (-0.1272966E+00)
number of electron 674.0000008 magnetization 49.0395258
augmentation part 200.7333025 magnetization 33.7302568
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.631937 electrons x Angstroem
Tr[quadrupol] -14394.264870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011683 eV
added-field ion interaction 20.637008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12745E+01 rms(broyden)= 0.12744E+01
rms(prec ) = 0.14959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6602
1.8290 1.0955 1.0955 0.7786 0.7786 0.3922 0.3922 0.1233 0.3352 0.2516
0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.27753502
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400011.60200081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.40809737
PAW double counting = 62307.37376388 -60688.69505781
entropy T*S EENTRO = -0.01485818
eigenvalues EBANDS = -2528.26256580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29578372 eV
energy without entropy = -383.28092555 energy(sigma->0) = -383.29083100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11019
total energy-change (2. order) :-0.4112332E+01 (-0.1677712E+00)
number of electron 674.0000008 magnetization 46.6006419
augmentation part 200.2830807 magnetization 31.4500748
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.504553 electrons x Angstroem
Tr[quadrupol] -14396.854778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007448 eV
added-field ion interaction 16.477058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87177E+00 rms(broyden)= 0.87174E+00
rms(prec ) = 0.92793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
1.8072 1.8072 0.9346 0.7323 0.7323 0.5852 0.3756 0.3756 0.1233 0.2543
0.2243 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.12181995
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400086.45127732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.50477597
PAW double counting = 62178.01932177 -60556.29285935
entropy T*S EENTRO = -0.00516231
eigenvalues EBANDS = -2453.52403670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.40811539 eV
energy without entropy = -387.40295308 energy(sigma->0) = -387.40639462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10530
total energy-change (2. order) :-0.3671741E+01 (-0.8637308E-01)
number of electron 674.0000008 magnetization 44.2299197
augmentation part 200.2424625 magnetization 29.5914196
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.568979 electrons x Angstroem
Tr[quadrupol] -14396.990636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009471 eV
added-field ion interaction 32.161959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63144E+00 rms(broyden)= 0.63143E+00
rms(prec ) = 0.66686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
1.9365 1.9365 1.0466 0.6945 0.6945 0.6848 0.3957 0.3957 0.4347 0.1233
0.2497 0.2376 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.80469730
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400086.29479782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.90631714
PAW double counting = 62154.05154680 -60531.98937550
entropy T*S EENTRO = -0.01020197
eigenvalues EBANDS = -2470.76734486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.07985630 eV
energy without entropy = -391.06965433 energy(sigma->0) = -391.07645565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.3520296E+01 (-0.8095848E-01)
number of electron 674.0000008 magnetization 41.4754569
augmentation part 200.3544745 magnetization 27.7687413
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.658133 electrons x Angstroem
Tr[quadrupol] -14395.244469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012672 eV
added-field ion interaction 41.128690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75638E+00 rms(broyden)= 0.75637E+00
rms(prec ) = 0.89734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
2.1302 2.1302 0.9460 0.9460 0.7506 0.7506 0.5644 0.3911 0.3911 0.1233
0.2889 0.2576 0.2290 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.76822826
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400043.71106571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.56901619
PAW double counting = 62129.18181016 -60507.61701692
entropy T*S EENTRO = -0.01135636
eigenvalues EBANDS = -2522.99907065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.60015244 eV
energy without entropy = -394.58879608 energy(sigma->0) = -394.59636699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11470
total energy-change (2. order) :-0.3308796E+01 (-0.1017326E+00)
number of electron 674.0000008 magnetization 39.5849154
augmentation part 200.4509140 magnetization 26.9211814
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.736901 electrons x Angstroem
Tr[quadrupol] -14393.886091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015886 eV
added-field ion interaction 48.249770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92709E+00 rms(broyden)= 0.92708E+00
rms(prec ) = 0.11494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
2.2180 2.2180 0.9914 0.9914 0.7725 0.7725 0.3866 0.3866 0.4623 0.1233
0.3474 0.3474 0.2402 0.2265 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.88609359
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400009.55758490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.62444823
PAW double counting = 62045.55467514 -60423.92406891
entropy T*S EENTRO = -0.01144780
eigenvalues EBANDS = -2565.70036662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.90894866 eV
energy without entropy = -397.89750086 energy(sigma->0) = -397.90513273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.1519113E+01 (-0.4671492E-01)
number of electron 674.0000008 magnetization 36.4406826
augmentation part 200.4300680 magnetization 24.4694810
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.765551 electrons x Angstroem
Tr[quadrupol] -14393.624195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017146 eV
added-field ion interaction 45.557440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92813E+00 rms(broyden)= 0.92813E+00
rms(prec ) = 0.11583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
2.4230 2.4230 1.1918 1.1918 0.7076 0.7076 0.6466 0.6466 0.3841 0.3841
0.3431 0.1233 0.2427 0.2394 0.1868 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.19250397
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400004.86622329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.78987498
PAW double counting = 61996.03903409 -60374.24061309
entropy T*S EENTRO = -0.01305605
eigenvalues EBANDS = -2568.54888523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.42806202 eV
energy without entropy = -399.41500597 energy(sigma->0) = -399.42371001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11830
total energy-change (2. order) :-0.2780749E+01 (-0.9337583E-01)
number of electron 674.0000008 magnetization 31.3723615
augmentation part 200.3325656 magnetization 20.6164100
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.717571 electrons x Angstroem
Tr[quadrupol] -14394.324910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015064 eV
added-field ion interaction 40.561198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87808E+00 rms(broyden)= 0.87807E+00
rms(prec ) = 0.10948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8115
3.3205 2.4162 1.3972 1.3972 0.7037 0.7037 0.6731 0.6731 0.3875 0.3875
0.4549 0.1233 0.2910 0.2517 0.2292 0.1869 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.19834446
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400020.44893981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.87581774
PAW double counting = 61925.97637085 -60303.82306318
entropy T*S EENTRO = -0.01771599
eigenvalues EBANDS = -2549.18892733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20881067 eV
energy without entropy = -402.19109468 energy(sigma->0) = -402.20290534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12652
total energy-change (2. order) :-0.3612184E+01 (-0.1624880E+00)
number of electron 674.0000008 magnetization 29.1958663
augmentation part 200.1340114 magnetization 20.8452714
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.561429 electrons x Angstroem
Tr[quadrupol] -14396.102633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009221 eV
added-field ion interaction 28.385000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81201E+00 rms(broyden)= 0.81199E+00
rms(prec ) = 0.99054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
3.4583 2.4779 1.4396 1.4396 0.7052 0.7052 0.6635 0.6635 0.4782 0.3874
0.3874 0.1233 0.2888 0.2538 0.2283 0.1868 0.2021 0.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.02798807
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400056.76661992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.23237810
PAW double counting = 61830.63964706 -60208.03406865
entropy T*S EENTRO = -0.02843938
eigenvalues EBANDS = -2502.11118227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.82099439 eV
energy without entropy = -405.79255501 energy(sigma->0) = -405.81151460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.1220655E+01 (-0.2629409E-01)
number of electron 674.0000008 magnetization 28.2563191
augmentation part 200.0796234 magnetization 20.8883999
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.473395 electrons x Angstroem
Tr[quadrupol] -14397.071028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006556 eV
added-field ion interaction 22.521711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72371E+00 rms(broyden)= 0.72371E+00
rms(prec ) = 0.86874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7637
3.5038 2.4773 1.4469 1.4469 0.7040 0.7040 0.6606 0.6606 0.4627 0.3879
0.3879 0.1233 0.2868 0.2523 0.2289 0.1869 0.1973 0.1959 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.16736441
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400072.14400317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.21096332
PAW double counting = 61777.26510379 -60154.43515607
entropy T*S EENTRO = -0.02555618
eigenvalues EBANDS = -2481.29966857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.04164987 eV
energy without entropy = -407.01609370 energy(sigma->0) = -407.03313115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10556
total energy-change (2. order) :-0.5945125E+00 (-0.6375344E-02)
number of electron 674.0000008 magnetization 26.4706360
augmentation part 200.0712976 magnetization 19.5233363
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.438702 electrons x Angstroem
Tr[quadrupol] -14397.361072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005630 eV
added-field ion interaction 19.562252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70442E+00 rms(broyden)= 0.70442E+00
rms(prec ) = 0.83925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7669
3.6113 2.4589 1.4580 1.4580 0.6991 0.6991 0.6632 0.6632 0.4714 0.4714
0.4439 0.3870 0.3870 0.1233 0.2902 0.2516 0.2290 0.2027 0.1866 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.20883167
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400076.67703384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.70357597
PAW double counting = 61758.46514260 -60135.59989164
entropy T*S EENTRO = -0.02503981
eigenvalues EBANDS = -2473.93104990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.63616234 eV
energy without entropy = -407.61112253 energy(sigma->0) = -407.62781574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11423
total energy-change (2. order) :-0.9864942E+00 (-0.1314241E-01)
number of electron 674.0000008 magnetization 26.1318724
augmentation part 200.0486586 magnetization 20.0571958
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.384054 electrons x Angstroem
Tr[quadrupol] -14398.098606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004315 eV
added-field ion interaction 17.125447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69628E+00 rms(broyden)= 0.69627E+00
rms(prec ) = 0.81978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7472
3.6177 2.4366 1.4494 1.4494 0.6989 0.6989 0.4468 0.6582 0.6582 0.4541
0.4541 0.3871 0.3871 0.4299 0.1233 0.2885 0.2509 0.2293 0.2004 0.1865
0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.77334174
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400084.89608139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85967653
PAW double counting = 61734.77487827 -60111.92048734
entropy T*S EENTRO = -0.02122548
eigenvalues EBANDS = -2463.41206146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62265652 eV
energy without entropy = -408.60143104 energy(sigma->0) = -408.61558136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10675
total energy-change (2. order) :-0.1021815E+00 (-0.1104035E-02)
number of electron 674.0000008 magnetization 28.6044891
augmentation part 200.0468557 magnetization 22.6968956
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.371067 electrons x Angstroem
Tr[quadrupol] -14398.249326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004028 eV
added-field ion interaction 16.546326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69499E+00 rms(broyden)= 0.69499E+00
rms(prec ) = 0.81865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
3.8084 2.0163 2.2453 1.4168 1.4168 0.7242 0.7242 0.6910 0.6910 0.6717
0.6717 0.3858 0.3858 0.4071 0.1233 0.2951 0.2534 0.2385 0.2313 0.1869
0.1938 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.19450797
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400086.61223698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78004528
PAW double counting = 61730.66678459 -60107.81309335
entropy T*S EENTRO = -0.02023411
eigenvalues EBANDS = -2461.13991406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.72483806 eV
energy without entropy = -408.70460395 energy(sigma->0) = -408.71809336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12600
total energy-change (2. order) : 0.1162359E+01 (-0.1282430E-01)
number of electron 674.0000008 magnetization 32.5920929
augmentation part 200.1202531 magnetization 25.2687429
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.492071 electrons x Angstroem
Tr[quadrupol] -14396.841547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007084 eV
added-field ion interaction 21.942032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70054E+00 rms(broyden)= 0.70054E+00
rms(prec ) = 0.82922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
5.0394 4.1906 2.1020 1.3730 1.3730 0.9390 0.9390 0.7271 0.7271 0.7027
0.7027 0.5171 0.3853 0.3853 0.1233 0.3440 0.2963 0.2518 0.2518 0.2297
0.1869 0.1947 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.58715827
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400066.05909161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.84392552
PAW double counting = 61782.24766515 -60159.76936909
entropy T*S EENTRO = -0.02463929
eigenvalues EBANDS = -2486.60743087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.56247931 eV
energy without entropy = -407.53784003 energy(sigma->0) = -407.55426622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14680
total energy-change (2. order) : 0.8264663E+00 (-0.2241400E-01)
number of electron 674.0000008 magnetization 35.9536917
augmentation part 200.1840113 magnetization 26.4824622
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.621156 electrons x Angstroem
Tr[quadrupol] -14395.295625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011288 eV
added-field ion interaction 27.698125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67075E+00 rms(broyden)= 0.67074E+00
rms(prec ) = 0.77174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9892
6.3593 4.1723 2.1217 1.3642 1.3642 0.9839 0.9839 0.7245 0.7245 0.7043
0.7043 0.5126 0.3851 0.3851 0.1233 0.3346 0.3024 0.2586 0.2510 0.2295
0.1869 0.1941 0.2003 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.33904738
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400048.19353083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.84903900
PAW double counting = 61845.37670412 -60223.21115379
entropy T*S EENTRO = -0.01179525
eigenvalues EBANDS = -2510.10362625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.73601301 eV
energy without entropy = -406.72421776 energy(sigma->0) = -406.73208126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13567
total energy-change (2. order) : 0.3164174E+00 (-0.1061858E-01)
number of electron 674.0000008 magnetization 30.5219049
augmentation part 200.1736697 magnetization 20.0680167
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.697956 electrons x Angstroem
Tr[quadrupol] -14394.306114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014251 eV
added-field ion interaction 31.122712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67507E+00 rms(broyden)= 0.67506E+00
rms(prec ) = 0.73932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
4.8763 1.8544 1.8544 2.0260 1.3622 1.3622 0.9417 0.9417 0.7253 0.7253
0.7817 0.6093 0.6093 0.3851 0.3851 0.3536 0.1233 0.2960 0.2513 0.2513
0.2321 0.2322 0.1869 0.1946 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.76067037
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400039.00747073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.37525560
PAW double counting = 61871.41536037 -60249.21347056
entropy T*S EENTRO = -0.00782014
eigenvalues EBANDS = -2522.96142312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.41959560 eV
energy without entropy = -406.41177546 energy(sigma->0) = -406.41698889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14007
total energy-change (2. order) :-0.2214642E+01 (-0.2574540E-01)
number of electron 674.0000008 magnetization 18.9029044
augmentation part 200.1405418 magnetization 10.1591127
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.547481 electrons x Angstroem
Tr[quadrupol] -14396.488940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008769 eV
added-field ion interaction 24.412856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61682E+00 rms(broyden)= 0.61681E+00
rms(prec ) = 0.69058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9793
7.2133 2.2195 2.2195 2.0268 1.4753 1.4753 0.9483 0.9483 0.7223 0.7223
0.7632 0.6033 0.6033 0.4911 0.3850 0.3850 0.3595 0.1233 0.2965 0.2520
0.2500 0.2299 0.1869 0.1943 0.1976 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.05629660
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400065.59552784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.04391242
PAW double counting = 61832.36427606 -60210.18626028
entropy T*S EENTRO = -0.01626031
eigenvalues EBANDS = -2489.51997729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.63423803 eV
energy without entropy = -408.61797772 energy(sigma->0) = -408.62881793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16639
total energy-change (2. order) :-0.3711861E+01 (-0.1666256E+00)
number of electron 674.0000008 magnetization 7.6733279
augmentation part 199.9920485 magnetization 4.2066870
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.095993 electrons x Angstroem
Tr[quadrupol] -14402.400487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 2.561992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61195E+00 rms(broyden)= 0.61190E+00
rms(prec ) = 0.62458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
9.6932 2.4946 2.4946 1.9810 1.5664 1.5664 1.0263 1.0263 0.7212 0.7212
0.6930 0.6930 0.5418 0.5418 0.3852 0.3852 0.3618 0.1233 0.3013 0.2826
0.2529 0.2478 0.2299 0.1707 0.1869 0.1947 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21393180
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400145.07531510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65190070
PAW double counting = 61700.59541131 -60078.00006527
entropy T*S EENTRO = -0.00518457
eigenvalues EBANDS = -2388.94608042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34609895 eV
energy without entropy = -412.34091438 energy(sigma->0) = -412.34437076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15995
total energy-change (2. order) :-0.2107352E+01 (-0.6960287E-01)
number of electron 674.0000008 magnetization 3.5819836
augmentation part 199.9606654 magnetization 2.2778725
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.314968 electrons x Angstroem
Tr[quadrupol] -14408.000517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002902 eV
added-field ion interaction -19.683315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42069E+00 rms(broyden)= 0.42067E+00
rms(prec ) = 0.44767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
11.6863 2.4566 2.4566 1.9140 1.6213 1.6213 0.9418 0.9418 0.7200 0.7200
0.6776 0.6776 0.6611 0.6611 0.3851 0.3851 0.1233 0.3733 0.3498 0.3498
0.2910 0.2490 0.2490 0.2298 0.1709 0.1947 0.1870 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.96599276
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400213.58139281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82949274
PAW double counting = 61592.16565119 -59969.30942378
entropy T*S EENTRO = 0.01112039
eigenvalues EBANDS = -2298.75419439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45345129 eV
energy without entropy = -414.46457168 energy(sigma->0) = -414.45715809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13886
total energy-change (2. order) :-0.4521298E+00 (-0.1418570E-01)
number of electron 674.0000008 magnetization 2.2839589
augmentation part 199.9681937 magnetization 1.8724108
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.448225 electrons x Angstroem
Tr[quadrupol] -14409.778533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005878 eV
added-field ion interaction -36.034903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45223E+00 rms(broyden)= 0.45222E+00
rms(prec ) = 0.51303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
12.7566 2.4075 2.4075 1.8652 1.6777 1.6777 0.9216 0.8065 0.8065 0.7231
0.7231 0.7803 0.7803 0.5991 0.3850 0.3850 0.4145 0.4145 0.3543 0.1233
0.2949 0.2530 0.2530 0.2303 0.2372 0.1708 0.1946 0.1869 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.61142940
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400237.87369044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47897077
PAW double counting = 61576.27801028 -59953.55963512
entropy T*S EENTRO = 0.00496255
eigenvalues EBANDS = -2258.06493113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90558109 eV
energy without entropy = -414.91054364 energy(sigma->0) = -414.90723528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11965
total energy-change (2. order) : 0.4225314E-01 (-0.4285980E-02)
number of electron 674.0000008 magnetization 2.3585423
augmentation part 199.9720608 magnetization 2.3359513
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.505134 electrons x Angstroem
Tr[quadrupol] -14410.427470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007465 eV
added-field ion interaction -42.117264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44809E+00 rms(broyden)= 0.44809E+00
rms(prec ) = 0.53353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
14.0366 2.4916 2.4916 1.8070 1.7538 1.7538 1.0057 1.0057 0.8790 0.8790
0.7227 0.7227 0.6923 0.5984 0.5984 0.5179 0.3852 0.3852 0.3565 0.1233
0.3111 0.2900 0.2512 0.2477 0.2299 0.1947 0.1869 0.1902 0.1710 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.52748124
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400245.37325386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54796545
PAW double counting = 61584.18872933 -59961.62880119
entropy T*S EENTRO = 0.00987754
eigenvalues EBANDS = -2244.35462908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86332796 eV
energy without entropy = -414.87320550 energy(sigma->0) = -414.86662047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12268
total energy-change (2. order) :-0.5582010E+00 (-0.5917920E-02)
number of electron 674.0000008 magnetization 2.5982154
augmentation part 199.9776768 magnetization 2.6838230
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.525490 electrons x Angstroem
Tr[quadrupol] -14410.441856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008079 eV
added-field ion interaction -43.814480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41371E+00 rms(broyden)= 0.41370E+00
rms(prec ) = 0.51286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
15.6761 2.6193 2.6193 1.8879 1.8879 1.6638 1.1170 1.1170 0.9537 0.9537
0.7213 0.7213 0.6710 0.6710 0.5520 0.5520 0.3852 0.3852 0.3718 0.3718
0.1233 0.3012 0.2836 0.2498 0.2478 0.2299 0.1947 0.1870 0.1886 0.1708
0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.82965168
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400240.56126158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95882013
PAW double counting = 61604.97928771 -59982.60661244
entropy T*S EENTRO = 0.00646740
eigenvalues EBANDS = -2247.24718442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42152892 eV
energy without entropy = -415.42799633 energy(sigma->0) = -415.42368473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12212
total energy-change (2. order) :-0.5131632E+00 (-0.6106494E-02)
number of electron 674.0000008 magnetization 1.8796648
augmentation part 199.9768549 magnetization 1.8400109
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.516116 electrons x Angstroem
Tr[quadrupol] -14409.826801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007793 eV
added-field ion interaction -44.572764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28705E+00 rms(broyden)= 0.28704E+00
rms(prec ) = 0.34100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
18.1126 2.5122 2.5122 2.0097 2.0097 1.6021 1.2935 1.2935 0.9385 0.9385
0.7209 0.7209 0.7056 0.7056 0.5558 0.5558 0.5147 0.3851 0.3851 0.3589
0.1233 0.3244 0.2933 0.2605 0.2506 0.2457 0.2299 0.1946 0.1869 0.1887
0.1708 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.07165314
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400224.94506190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26327487
PAW double counting = 61633.50070538 -60011.39993109
entropy T*S EENTRO = 0.00689237
eigenvalues EBANDS = -2261.65152748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93469212 eV
energy without entropy = -415.94158448 energy(sigma->0) = -415.93698957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11488
total energy-change (2. order) :-0.5716829E+00 (-0.3362474E-02)
number of electron 674.0000008 magnetization 0.7789199
augmentation part 200.0079826 magnetization 0.8083945
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.520016 electrons x Angstroem
Tr[quadrupol] -14409.509463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007911 eV
added-field ion interaction -44.909633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21606E+00 rms(broyden)= 0.21606E+00
rms(prec ) = 0.23996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
19.7756 2.3140 2.3140 2.0556 2.0556 1.6335 1.4147 1.4147 0.9322 0.9322
0.7212 0.7212 0.7444 0.7444 0.5646 0.5646 0.3851 0.3851 0.4549 0.4448
0.1233 0.3474 0.3100 0.2933 0.2538 0.2476 0.2297 0.2337 0.1946 0.1869
0.1887 0.1709 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.73466514
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400209.16357269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51419786
PAW double counting = 61641.74890172 -60019.86935866
entropy T*S EENTRO = 0.00375220
eigenvalues EBANDS = -2276.69426318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50637501 eV
energy without entropy = -416.51012721 energy(sigma->0) = -416.50762575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.1554218E+00 (-0.1282991E-02)
number of electron 674.0000008 magnetization 0.4487617
augmentation part 200.0308997 magnetization 0.6803170
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.531941 electrons x Angstroem
Tr[quadrupol] -14409.694135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008278 eV
added-field ion interaction -44.352346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19501E+00 rms(broyden)= 0.19501E+00
rms(prec ) = 0.22128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
20.8074 2.2143 2.2143 2.1708 2.1708 1.6470 1.4429 1.4429 0.9423 0.9423
0.7219 0.7219 0.7793 0.7793 0.5802 0.5802 0.5010 0.5010 0.3852 0.3852
0.3472 0.3472 0.1233 0.2969 0.2713 0.2478 0.2478 0.2297 0.2089 0.1946
0.1869 0.1890 0.1708 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.29158564
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400202.34578793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25455579
PAW double counting = 61637.79738724 -60016.01737871
entropy T*S EENTRO = 0.00485952
eigenvalues EBANDS = -2283.86632095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66179680 eV
energy without entropy = -416.66665632 energy(sigma->0) = -416.66341664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) :-0.5750783E-01 (-0.5565336E-03)
number of electron 674.0000008 magnetization 0.3587446
augmentation part 200.0482180 magnetization 0.6497733
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.522496 electrons x Angstroem
Tr[quadrupol] -14409.639558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007987 eV
added-field ion interaction -42.005919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18838E+00 rms(broyden)= 0.18838E+00
rms(prec ) = 0.21879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
21.4609 2.3649 2.3649 2.2056 2.2056 1.5465 1.3951 1.3951 0.9474 0.9474
0.8534 0.8534 0.7223 0.7223 0.5954 0.5954 0.5629 0.5629 0.3851 0.3851
0.3975 0.3688 0.1233 0.3036 0.2882 0.2504 0.2504 0.2300 0.2385 0.1946
0.1869 0.1889 0.1709 0.1741 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.63830390
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400194.99271364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13538424
PAW double counting = 61638.20509598 -60016.48128776
entropy T*S EENTRO = 0.00476045
eigenvalues EBANDS = -2293.44815040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71930463 eV
energy without entropy = -416.72406508 energy(sigma->0) = -416.72089145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10567
total energy-change (2. order) :-0.8896351E-01 (-0.5092357E-03)
number of electron 674.0000008 magnetization 0.8030203
augmentation part 200.0728454 magnetization 1.1011692
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.483844 electrons x Angstroem
Tr[quadrupol] -14409.214213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006849 eV
added-field ion interaction -37.454896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17948E+00 rms(broyden)= 0.17948E+00
rms(prec ) = 0.21633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
21.5866 2.5002 2.5002 2.2542 2.2542 1.4275 1.3623 1.3623 0.9855 0.9855
1.0059 1.0059 0.7214 0.7214 0.6944 0.6944 0.5608 0.5411 0.5411 0.3851
0.3851 0.3562 0.3498 0.1233 0.2994 0.2855 0.2518 0.2480 0.2299 0.2347
0.1946 0.1869 0.1889 0.1709 0.1691 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.19046449
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400178.74818454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94977440
PAW double counting = 61645.06430798 -60023.44872018
entropy T*S EENTRO = 0.00448881
eigenvalues EBANDS = -2314.03970171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80826814 eV
energy without entropy = -416.81275695 energy(sigma->0) = -416.80976441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11285
total energy-change (2. order) :-0.7240221E-01 (-0.7616424E-03)
number of electron 674.0000008 magnetization 1.2021002
augmentation part 200.0917365 magnetization 1.3885975
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.413828 electrons x Angstroem
Tr[quadrupol] -14408.231284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005010 eV
added-field ion interaction -32.034858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15489E+00 rms(broyden)= 0.15489E+00
rms(prec ) = 0.18994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
21.6787 2.5255 2.5255 2.2745 2.2745 1.3872 1.3872 1.4462 1.0421 1.0421
1.0670 1.0670 0.7211 0.7211 0.7144 0.7144 0.6087 0.5271 0.5271 0.3851
0.3851 0.4030 0.1233 0.3422 0.3422 0.2968 0.2830 0.2512 0.2482 0.2300
0.2348 0.1946 0.1869 0.1889 0.1709 0.1689 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.61234190
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400152.94613003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75993935
PAW double counting = 61656.82178270 -60035.29675776
entropy T*S EENTRO = 0.00352191
eigenvalues EBANDS = -2345.05467102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88067035 eV
energy without entropy = -416.88419226 energy(sigma->0) = -416.88184432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11322
total energy-change (2. order) :-0.7515959E-01 (-0.7451770E-03)
number of electron 674.0000008 magnetization 1.5362055
augmentation part 200.1129852 magnetization 1.6057327
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.341178 electrons x Angstroem
Tr[quadrupol] -14407.128598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003405 eV
added-field ion interaction -25.392995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12749E+00 rms(broyden)= 0.12749E+00
rms(prec ) = 0.15415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
21.6289 2.5221 2.5221 2.2757 2.2757 1.7531 1.4278 1.4278 1.0975 1.0975
1.0062 1.0062 0.7210 0.7210 0.7626 0.7626 0.5930 0.5930 0.5506 0.5506
0.3851 0.3851 0.3602 0.3602 0.1233 0.3033 0.2918 0.2730 0.2513 0.2480
0.2300 0.2331 0.1946 0.1869 0.1889 0.1709 0.1689 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.25580935
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400123.63455571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56454604
PAW double counting = 61662.81258366 -60041.32922289
entropy T*S EENTRO = 0.00250206
eigenvalues EBANDS = -2380.84679504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95582994 eV
energy without entropy = -416.95833200 energy(sigma->0) = -416.95666396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.1326429E+00 (-0.8690360E-03)
number of electron 674.0000008 magnetization 1.8415871
augmentation part 200.1384019 magnetization 1.7712995
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.253452 electrons x Angstroem
Tr[quadrupol] -14405.835949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001879 eV
added-field ion interaction -18.107563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91865E-01 rms(broyden)= 0.91863E-01
rms(prec ) = 0.10706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
21.5821 2.6722 2.6722 2.2795 2.2795 2.1944 1.4904 1.4904 1.1684 1.1684
0.8734 0.8734 0.8543 0.8543 0.7213 0.7213 0.6644 0.6644 0.5427 0.5427
0.3851 0.3851 0.4371 0.1233 0.3510 0.3510 0.3010 0.2869 0.2651 0.2513
0.2479 0.2300 0.2332 0.1946 0.1869 0.1889 0.1709 0.1688 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.54276748
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400091.18024954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31853324
PAW double counting = 61664.00517262 -60042.54068131
entropy T*S EENTRO = 0.00210220
eigenvalues EBANDS = -2420.45542013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08847283 eV
energy without entropy = -417.09057503 energy(sigma->0) = -417.08917356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12547
total energy-change (2. order) :-0.1974025E+00 (-0.1564841E-02)
number of electron 674.0000008 magnetization 1.5555716
augmentation part 200.1738016 magnetization 1.3098708
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.120028 electrons x Angstroem
Tr[quadrupol] -14403.918839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -7.142798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63018E-01 rms(broyden)= 0.63012E-01
rms(prec ) = 0.65976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
21.7245 2.9117 2.9117 2.3026 2.3026 2.3736 1.6276 1.6276 1.1829 1.1829
0.8844 0.8844 0.7213 0.7213 0.8047 0.8047 0.7713 0.7713 0.5631 0.5503
0.5503 0.3851 0.3851 0.3632 0.3632 0.1233 0.3248 0.2991 0.2852 0.2557
0.2505 0.2486 0.2300 0.2327 0.1946 0.1869 0.1889 0.1709 0.1689 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50898978
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400044.17082444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97939322
PAW double counting = 61664.84987834 -60043.40197464
entropy T*S EENTRO = 0.00192742
eigenvalues EBANDS = -2478.27256761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28587532 eV
energy without entropy = -417.28780275 energy(sigma->0) = -417.28651780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11877
total energy-change (2. order) :-0.1004009E+00 (-0.9671656E-03)
number of electron 674.0000008 magnetization 1.0490864
augmentation part 200.1936297 magnetization 0.7862037
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.025259 electrons x Angstroem
Tr[quadrupol] -14402.481876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -0.975590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57884E-01 rms(broyden)= 0.57881E-01
rms(prec ) = 0.59500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
21.8175 4.1377 2.3091 2.3091 2.3786 2.3786 1.7955 1.7955 1.2433 1.2433
0.8698 0.8698 0.7213 0.7213 0.8349 0.8349 0.8070 0.8070 0.6272 0.5524
0.5524 0.3851 0.3851 0.4567 0.1233 0.3657 0.3518 0.3149 0.2951 0.2835
0.2511 0.2511 0.2472 0.2300 0.2327 0.1946 0.1869 0.1889 0.1709 0.1689
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67660120
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -400009.93207967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78345925
PAW double counting = 61668.70699422 -60047.29989620
entropy T*S EENTRO = 0.00186897
eigenvalues EBANDS = -2518.54252660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38627622 eV
energy without entropy = -417.38814519 energy(sigma->0) = -417.38689921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11637
total energy-change (2. order) :-0.3701182E-01 (-0.8871780E-03)
number of electron 674.0000008 magnetization 0.9907338
augmentation part 200.2078195 magnetization 0.7932747
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.033735 electrons x Angstroem
Tr[quadrupol] -14401.239540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.101666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59911E-01 rms(broyden)= 0.59909E-01
rms(prec ) = 0.66967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
21.6840 6.2135 2.3018 2.3018 2.2690 2.2690 1.9381 1.3070 1.3070 1.2235
1.2235 0.9684 0.8685 0.8685 0.7213 0.7213 0.7649 0.7649 0.7150 0.6700
0.5353 0.5353 0.3851 0.3851 0.1233 0.3947 0.3502 0.3502 0.3012 0.2910
0.2745 0.2511 0.2481 0.2462 0.2300 0.2327 0.1946 0.1869 0.1889 0.1709
0.1689 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75384239
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399982.50415341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67560921
PAW double counting = 61676.60542833 -60055.27796749
entropy T*S EENTRO = 0.00117620
eigenvalues EBANDS = -2547.89652588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42328804 eV
energy without entropy = -417.42446425 energy(sigma->0) = -417.42368011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11732
total energy-change (2. order) :-0.4871930E-01 (-0.8726529E-03)
number of electron 674.0000008 magnetization 0.8452640
augmentation part 200.2210433 magnetization 0.6509293
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.091820 electrons x Angstroem
Tr[quadrupol] -14400.013910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction 2.724585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58748E-01 rms(broyden)= 0.58746E-01
rms(prec ) = 0.66732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
21.8596 7.3978 2.3072 2.3072 2.4162 2.2288 2.2288 1.3646 1.3646 1.3185
1.3185 0.8901 0.8901 0.7213 0.7213 0.8367 0.8367 0.7533 0.7533 0.6590
0.5400 0.5400 0.5063 0.3851 0.3851 0.1233 0.3650 0.3482 0.3482 0.3002
0.2887 0.2736 0.2512 0.2480 0.2453 0.2300 0.2327 0.1946 0.1869 0.1889
0.1709 0.1689 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.37654813
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399957.72278653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57986301
PAW double counting = 61689.11958687 -60067.89140486
entropy T*S EENTRO = 0.00101718
eigenvalues EBANDS = -2574.15413375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47200735 eV
energy without entropy = -417.47302453 energy(sigma->0) = -417.47234641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11147
total energy-change (2. order) :-0.7141639E-01 (-0.3835544E-03)
number of electron 674.0000008 magnetization 0.4189162
augmentation part 200.2220672 magnetization 0.2579931
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.118785 electrons x Angstroem
Tr[quadrupol] -14399.618547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction 8.486422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47976E-01 rms(broyden)= 0.47975E-01
rms(prec ) = 0.51705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
22.2014 7.9540 2.6077 2.3095 2.3095 2.2376 2.2376 1.4194 1.4194 1.3554
1.3554 0.8932 0.8932 0.9187 0.9187 0.7213 0.7213 0.7552 0.7552 0.6050
0.6050 0.5437 0.5437 0.3851 0.3851 0.4050 0.1233 0.3579 0.3579 0.3276
0.2996 0.2873 0.2715 0.2508 0.2485 0.2447 0.2300 0.2327 0.1946 0.1869
0.1889 0.1709 0.1689 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.13821861
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399947.85965059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49687385
PAW double counting = 61696.71136076 -60075.53788704
entropy T*S EENTRO = 0.00088206
eigenvalues EBANDS = -2589.71252400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54342373 eV
energy without entropy = -417.54430579 energy(sigma->0) = -417.54371775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11470
total energy-change (2. order) :-0.9853293E-01 (-0.4355283E-03)
number of electron 674.0000008 magnetization -0.2060875
augmentation part 200.2142979 magnetization -0.2729674
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.118199 electrons x Angstroem
Tr[quadrupol] -14399.367565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000409 eV
added-field ion interaction 5.975969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31996E-01 rms(broyden)= 0.31995E-01
rms(prec ) = 0.34622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
23.1534 6.0872 2.3312 2.3312 2.7775 1.9255 1.7462 1.7462 1.2608 1.2608
0.8796 0.8796 0.6928 0.6928 0.7880 0.7880 0.6671 0.6671 0.5264 0.5264
0.4676 0.1158 0.3692 0.3692 0.3349 0.3282 0.1650 0.1709 0.1689 0.1941
0.1903 0.1885 0.2990 0.2967 0.2853 0.2702 0.2495 0.2447 0.2321 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.62777009
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399945.98373915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40810440
PAW double counting = 61698.65556933 -60077.49223179
entropy T*S EENTRO = 0.00078119
eigenvalues EBANDS = -2589.07751333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64195666 eV
energy without entropy = -417.64273784 energy(sigma->0) = -417.64221705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12169
total energy-change (2. order) :-0.1690862E-01 (-0.6079014E-03)
number of electron 674.0000008 magnetization 0.0421027
augmentation part 200.1959504 magnetization 0.1267937
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.038359 electrons x Angstroem
Tr[quadrupol] -14400.125258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 1.596018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28354E-01 rms(broyden)= 0.28350E-01
rms(prec ) = 0.30095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
22.8666 7.3060 2.8409 2.3428 2.3428 1.9052 1.9052 1.8342 1.2767 1.2767
0.8759 0.8759 0.7328 0.7328 0.8040 0.8040 0.6764 0.6764 0.5207 0.5207
0.4570 0.1181 0.3824 0.3824 0.3452 0.3452 0.1650 0.1709 0.1689 0.1940
0.1906 0.1885 0.3009 0.3009 0.2856 0.2856 0.2657 0.2497 0.2446 0.2321
0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24818452
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399966.13652507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46351787
PAW double counting = 61685.49530355 -60064.23306833
entropy T*S EENTRO = 0.00109598
eigenvalues EBANDS = -2564.71667641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65886528 eV
energy without entropy = -417.65996126 energy(sigma->0) = -417.65923061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) :-0.4970892E-01 (-0.2114039E-03)
number of electron 674.0000008 magnetization 0.1564273
augmentation part 200.1873428 magnetization 0.1764355
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.048062 electrons x Angstroem
Tr[quadrupol] -14399.792313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 3.720559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15376E-01 rms(broyden)= 0.15375E-01
rms(prec ) = 0.16506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
22.6764 8.4900 2.8500 2.3521 2.3521 1.9717 1.9717 1.8590 1.2898 1.2898
0.8552 0.8552 0.8620 0.8620 0.8233 0.8233 0.6966 0.6966 0.5408 0.5408
0.4877 0.4281 0.1259 0.3966 0.3505 0.3505 0.1650 0.1709 0.1689 0.1933
0.1924 0.1884 0.3104 0.3104 0.2889 0.2889 0.2701 0.2300 0.2352 0.2554
0.2496 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37270067
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399961.30522053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42265847
PAW double counting = 61686.38669084 -60065.08861591
entropy T*S EENTRO = 0.00105368
eigenvalues EBANDS = -2571.71714402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70857420 eV
energy without entropy = -417.70962788 energy(sigma->0) = -417.70892543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.3015625E-01 (-0.8886587E-04)
number of electron 674.0000008 magnetization 0.1128424
augmentation part 200.1813408 magnetization 0.1014047
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.045829 electrons x Angstroem
Tr[quadrupol] -14399.647397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 2.590533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12096E-01 rms(broyden)= 0.12095E-01
rms(prec ) = 0.13611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
22.8139 9.2497 2.8607 2.3578 2.3578 2.0034 2.0034 1.8097 1.2979 1.2979
0.8519 0.8519 0.9526 0.9526 0.8477 0.8477 0.7186 0.7186 0.5307 0.5307
0.4790 0.4790 0.4389 0.1263 0.3563 0.3563 0.3356 0.3356 0.1650 0.1710
0.1689 0.1931 0.1926 0.1884 0.3032 0.2881 0.2881 0.2731 0.2300 0.2349
0.2496 0.2490 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.24268126
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399960.46120774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39800000
PAW double counting = 61686.23030743 -60064.90741958
entropy T*S EENTRO = 0.00099896
eigenvalues EBANDS = -2571.46139339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73873045 eV
energy without entropy = -417.73972942 energy(sigma->0) = -417.73906344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) :-0.2759489E-01 (-0.3447387E-04)
number of electron 674.0000008 magnetization 0.0159250
augmentation part 200.1806904 magnetization 0.0054649
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.035596 electrons x Angstroem
Tr[quadrupol] -14399.617369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.587277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11516E-01 rms(broyden)= 0.11516E-01
rms(prec ) = 0.14958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
22.9357 10.1077 2.8593 2.3570 2.3570 2.0669 2.0669 1.6146 1.2785 1.2785
1.1520 1.1520 0.8601 0.8601 0.7901 0.7901 0.7936 0.7936 0.5863 0.5863
0.5610 0.5610 0.4238 0.1223 0.3732 0.3732 0.3451 0.3451 0.3239 0.3012
0.2900 0.2900 0.1650 0.1710 0.1689 0.1928 0.1928 0.1885 0.2700 0.2496
0.2312 0.2331 0.2386 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23944991
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399960.44090118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36812286
PAW double counting = 61684.11631477 -60062.77889722
entropy T*S EENTRO = 0.00102352
eigenvalues EBANDS = -2570.49074060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76632535 eV
energy without entropy = -417.76734886 energy(sigma->0) = -417.76666652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.3899670E-01 (-0.3960694E-04)
number of electron 674.0000008 magnetization -0.0212207
augmentation part 200.1832196 magnetization -0.0179052
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.023541 electrons x Angstroem
Tr[quadrupol] -14399.621753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.909255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11900E-01 rms(broyden)= 0.11900E-01
rms(prec ) = 0.16210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
20.2918 7.3879 2.5498 2.5498 2.5160 1.9322 1.9322 1.7983 1.1897 1.1897
0.8743 0.8743 0.6302 0.6302 0.6347 0.6347 0.5819 0.5819 0.5704 0.5704
0.4454 0.3873 0.3698 0.3543 0.3250 0.1603 0.1654 0.1718 0.1700 0.1886
0.1939 0.2181 0.3001 0.2917 0.2825 0.2298 0.2503 0.2387 0.2452 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56144839
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399960.56946394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32428151
PAW double counting = 61681.26827727 -60059.92559303
entropy T*S EENTRO = 0.00104694
eigenvalues EBANDS = -2569.68462179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80532205 eV
energy without entropy = -417.80636898 energy(sigma->0) = -417.80567103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.1910951E-01 (-0.1847008E-04)
number of electron 674.0000008 magnetization 0.0508514
augmentation part 200.1851911 magnetization 0.0629999
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.013706 electrons x Angstroem
Tr[quadrupol] -14399.702727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.488484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67105E-02 rms(broyden)= 0.67100E-02
rms(prec ) = 0.83711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
20.1241 8.2901 2.5462 2.5462 2.4661 2.1491 2.1491 1.8546 1.2240 1.2240
0.8639 0.8639 0.8307 0.6335 0.6335 0.6483 0.6483 0.5599 0.5599 0.5436
0.4560 0.4348 0.3811 0.3613 0.3527 0.1501 0.1652 0.1710 0.1693 0.1886
0.1940 0.3127 0.2149 0.2970 0.2836 0.2809 0.2693 0.2306 0.2503 0.2450
0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14068800
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399962.27057762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30809762
PAW double counting = 61680.49174359 -60059.15570945
entropy T*S EENTRO = 0.00116925
eigenvalues EBANDS = -2567.55914555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82443155 eV
energy without entropy = -417.82560081 energy(sigma->0) = -417.82482131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.2510681E-01 (-0.2220285E-04)
number of electron 674.0000008 magnetization 0.0281880
augmentation part 200.1830012 magnetization 0.0222873
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.009229 electrons x Angstroem
Tr[quadrupol] -14399.726030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.631797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43887E-02 rms(broyden)= 0.43882E-02
rms(prec ) = 0.48212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
20.1352 8.8999 2.5347 2.5347 2.3758 2.3758 2.2731 1.8680 1.1920 1.1920
0.9993 0.9993 0.6245 0.6245 0.7525 0.6365 0.6365 0.6250 0.5730 0.5730
0.4976 0.4976 0.1377 0.3904 0.3617 0.3617 0.3426 0.1652 0.1689 0.1707
0.1887 0.1940 0.2140 0.3074 0.2954 0.2830 0.2310 0.2381 0.2503 0.2450
0.2732 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28400424
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399963.49894282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28848916
PAW double counting = 61680.93152687 -60059.59371157
entropy T*S EENTRO = 0.00117221
eigenvalues EBANDS = -2566.48137907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84953837 eV
energy without entropy = -417.85071058 energy(sigma->0) = -417.84992911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9416
total energy-change (2. order) :-0.8816053E-02 (-0.9621223E-05)
number of electron 674.0000008 magnetization -0.0143195
augmentation part 200.1819096 magnetization -0.0173385
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.003007 electrons x Angstroem
Tr[quadrupol] -14399.795371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.250717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45680E-02 rms(broyden)= 0.45676E-02
rms(prec ) = 0.64073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
20.1887 9.5297 2.5422 2.5422 2.6750 2.6750 2.1050 1.8781 1.2979 1.1807
1.1807 0.9452 0.8788 0.6196 0.6196 0.6562 0.6562 0.6676 0.6458 0.5496
0.5496 0.4887 0.4426 0.3875 0.1378 0.3635 0.3545 0.3286 0.1652 0.1689
0.1707 0.1887 0.1941 0.2139 0.3058 0.2929 0.2826 0.2310 0.2380 0.2504
0.2450 0.2711 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40149290
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399965.65683314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28470850
PAW double counting = 61680.43372552 -60059.09555129
entropy T*S EENTRO = 0.00114159
eigenvalues EBANDS = -2563.44634109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85835442 eV
energy without entropy = -417.85949601 energy(sigma->0) = -417.85873495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9331
total energy-change (2. order) :-0.4366259E-02 (-0.9756808E-05)
number of electron 674.0000008 magnetization -0.0090264
augmentation part 200.1816639 magnetization -0.0037543
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.015367 electrons x Angstroem
Tr[quadrupol] -14399.883966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.372935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45534E-02 rms(broyden)= 0.45530E-02
rms(prec ) = 0.65300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
20.1852 10.2262 3.1658 2.5357 2.5357 2.5780 2.0732 1.8698 1.6438 1.1972
1.1972 0.9396 0.9396 0.6153 0.6153 0.6531 0.6531 0.6768 0.6768 0.5689
0.5689 0.4833 0.4833 0.3936 0.1380 0.3635 0.3604 0.3506 0.1652 0.1689
0.1707 0.1887 0.1941 0.2138 0.3154 0.2998 0.2916 0.2829 0.2311 0.2380
0.2448 0.2504 0.2698 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.27926750
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399968.05969716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28439068
PAW double counting = 61679.71228616 -60058.37597933
entropy T*S EENTRO = 0.00116150
eigenvalues EBANDS = -2559.92345264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86272068 eV
energy without entropy = -417.86388218 energy(sigma->0) = -417.86310785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8211
total energy-change (2. order) :-0.1584291E-02 (-0.4164984E-05)
number of electron 674.0000008 magnetization 0.0095092
augmentation part 200.1816107 magnetization 0.0132743
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.020509 electrons x Angstroem
Tr[quadrupol] -14399.939635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.710032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19801E-02 rms(broyden)= 0.19796E-02
rms(prec ) = 0.26598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
12.9497 9.2578 3.1089 2.4395 2.1221 2.1221 1.7774 1.5110 1.5110 0.9919
0.9919 0.7744 0.7744 0.7308 0.5810 0.5810 0.6770 0.5977 0.0854 0.4788
0.4086 0.4086 0.4011 0.3700 0.3382 0.3382 0.1963 0.1887 0.1651 0.1683
0.1708 0.3117 0.2943 0.2896 0.2309 0.2694 0.2415 0.2456 0.2533 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94216493
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399969.29618316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28536439
PAW double counting = 61679.72592406 -60058.39160515
entropy T*S EENTRO = 0.00116580
eigenvalues EBANDS = -2558.35043843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86430497 eV
energy without entropy = -417.86547077 energy(sigma->0) = -417.86469357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7262
total energy-change (2. order) :-0.4075307E-03 (-0.2008791E-05)
number of electron 674.0000008 magnetization 0.0002730
augmentation part 200.1815528 magnetization -0.0001267
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.022266 electrons x Angstroem
Tr[quadrupol] -14399.974447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.723669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17673E-02 rms(broyden)= 0.17669E-02
rms(prec ) = 0.19256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
12.9345 9.6191 3.4163 2.1013 2.1013 2.4500 1.6745 1.6745 1.6784 1.0059
1.0059 0.8570 0.7100 0.7100 0.7194 0.6099 0.6099 0.5990 0.5183 0.0702
0.4150 0.4150 0.4103 0.3741 0.1651 0.1683 0.1708 0.1887 0.1970 0.3543
0.3375 0.3326 0.3072 0.2942 0.2772 0.2694 0.2309 0.2532 0.2401 0.2481
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92852601
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399969.97615016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28679290
PAW double counting = 61679.99603375 -60058.66293937
entropy T*S EENTRO = 0.00116962
eigenvalues EBANDS = -2557.65744785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86471250 eV
energy without entropy = -417.86588212 energy(sigma->0) = -417.86510237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6503
total energy-change (2. order) :-0.3125626E-03 (-0.8913131E-06)
number of electron 674.0000008 magnetization 0.0019674
augmentation part 200.1815702 magnetization 0.0031662
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.025505 electrons x Angstroem
Tr[quadrupol] -14400.023834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.822186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10523E-02 rms(broyden)= 0.10518E-02
rms(prec ) = 0.12568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
12.8692 10.5117 3.4258 2.5384 2.1621 2.1621 1.7958 1.7958 1.3308 1.3308
1.0652 0.9480 0.7103 0.7103 0.6631 0.6631 0.7309 0.6485 0.5533 0.5533
0.0513 0.4122 0.4122 0.4003 0.3752 0.1651 0.1683 0.1708 0.1887 0.1965
0.3540 0.3397 0.3244 0.3063 0.2936 0.2769 0.2694 0.2309 0.2534 0.2403
0.2464 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83000510
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399970.83119210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28769485
PAW double counting = 61679.85867611 -60058.52509233
entropy T*S EENTRO = 0.00116813
eigenvalues EBANDS = -2556.70558743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86502506 eV
energy without entropy = -417.86619320 energy(sigma->0) = -417.86541444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6587
total energy-change (2. order) :-0.3100808E-03 (-0.7477204E-06)
number of electron 674.0000008 magnetization 0.0019261
augmentation part 200.1818924 magnetization 0.0019203
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.026460 electrons x Angstroem
Tr[quadrupol] -14400.041672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.811439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72527E-03 rms(broyden)= 0.72465E-03
rms(prec ) = 0.87603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
12.8878 10.8186 3.4694 2.6828 2.0967 2.0967 1.9304 1.8050 1.4901 1.4901
1.0963 0.9403 0.7269 0.7269 0.7728 0.6542 0.6542 0.7103 0.5682 0.5638
0.0518 0.4318 0.4318 0.3998 0.1651 0.1683 0.1708 0.1954 0.1887 0.3710
0.3598 0.3452 0.3321 0.3110 0.3110 0.2935 0.2769 0.2694 0.2307 0.2530
0.2402 0.2463 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84075058
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399971.06582143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28748058
PAW double counting = 61679.69465355 -60058.35931075
entropy T*S EENTRO = 0.00117872
eigenvalues EBANDS = -2556.48356900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86533514 eV
energy without entropy = -417.86651387 energy(sigma->0) = -417.86572805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5309
total energy-change (2. order) :-0.2105535E-03 (-0.4138987E-06)
number of electron 674.0000008 magnetization 0.0045168
augmentation part 200.1820347 magnetization 0.0040350
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.027325 electrons x Angstroem
Tr[quadrupol] -14400.055182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.789169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53236E-03 rms(broyden)= 0.53154E-03
rms(prec ) = 0.64174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
12.9529 10.9037 3.5092 2.7094 2.0670 2.0670 2.0540 1.7845 1.6225 1.6225
1.1086 0.9414 0.7354 0.7354 0.8347 0.6603 0.6603 0.7113 0.6000 0.6000
0.0466 0.5162 0.4639 0.3931 0.1651 0.1682 0.1707 0.1884 0.1942 0.3588
0.3588 0.3566 0.3468 0.3282 0.3082 0.2934 0.2862 0.2724 0.2691 0.2307
0.2530 0.2402 0.2458 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86301890
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399971.24814743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28721633
PAW double counting = 61679.58136648 -60058.24506086
entropy T*S EENTRO = 0.00117072
eigenvalues EBANDS = -2556.32441244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86554570 eV
energy without entropy = -417.86671642 energy(sigma->0) = -417.86593594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4354
total energy-change (2. order) :-0.1520561E-03 (-0.2471913E-06)
number of electron 674.0000008 magnetization 0.0026410
augmentation part 200.1819856 magnetization 0.0016571
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.027977 electrons x Angstroem
Tr[quadrupol] -14400.067947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.748337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40035E-03 rms(broyden)= 0.39931E-03
rms(prec ) = 0.51164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
11.9565 6.7688 3.2330 1.7551 1.7551 2.3416 2.1883 2.1883 1.7043 1.1642
1.0254 0.9557 0.6028 0.6028 0.8112 0.7181 0.7181 0.0398 0.6054 0.5427
0.5427 0.1650 0.1679 0.1863 0.1863 0.4003 0.4003 0.3858 0.3597 0.3506
0.3246 0.3030 0.2305 0.2843 0.2797 0.2698 0.2669 0.2413 0.2432 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90385016
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399971.43615867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28738015
PAW double counting = 61679.55708970 -60058.22009280
entropy T*S EENTRO = 0.00117470
eigenvalues EBANDS = -2556.17824359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86569775 eV
energy without entropy = -417.86687245 energy(sigma->0) = -417.86608932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.1026309E-03 (-0.2026469E-06)
number of electron 674.0000008 magnetization 0.0009242
augmentation part 200.1818599 magnetization 0.0004572
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.028910 electrons x Angstroem
Tr[quadrupol] -14400.082149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.806689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44275E-03 rms(broyden)= 0.44182E-03
rms(prec ) = 0.56628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
11.9865 6.7635 3.2754 2.5027 2.2353 2.2353 1.7599 1.7599 1.7379 1.3238
1.0445 0.9662 0.8124 0.6023 0.6023 0.7274 0.7274 0.0400 0.6072 0.5556
0.5440 0.4059 0.4059 0.1650 0.1679 0.1863 0.1863 0.3826 0.3826 0.3530
0.3417 0.3247 0.3029 0.2837 0.2275 0.2765 0.2683 0.2541 0.2400 0.2423
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84549620
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399971.73414532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28780169
PAW double counting = 61679.60570260 -60058.26875668
entropy T*S EENTRO = 0.00116595
eigenvalues EBANDS = -2555.82236744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86580039 eV
energy without entropy = -417.86696633 energy(sigma->0) = -417.86618904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3838
total energy-change (2. order) :-0.6623827E-04 (-0.1279435E-06)
number of electron 674.0000008 magnetization -0.0013195
augmentation part 200.1818539 magnetization -0.0014656
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.029456 electrons x Angstroem
Tr[quadrupol] -14400.090951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.840780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34890E-03 rms(broyden)= 0.34772E-03
rms(prec ) = 0.46177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
12.0232 6.7515 3.4860 2.7796 2.2969 2.2969 1.7495 1.7495 1.7345 1.4835
1.0316 1.0316 0.8322 0.8322 0.6038 0.6038 0.7133 0.0406 0.6337 0.5709
0.5185 0.5185 0.4163 0.3846 0.3846 0.1650 0.1679 0.1863 0.1863 0.1929
0.3530 0.3467 0.3249 0.3028 0.2352 0.2464 0.2432 0.2432 0.2671 0.2849
0.2747 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81140446
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399971.90362873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28795913
PAW double counting = 61679.58246850 -60058.24543811
entropy T*S EENTRO = 0.00117560
eigenvalues EBANDS = -2555.61911007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86586662 eV
energy without entropy = -417.86704223 energy(sigma->0) = -417.86625849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.6306883E-04 (-0.1319460E-06)
number of electron 674.0000008 magnetization -0.0015437
augmentation part 200.1818496 magnetization -0.0012303
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.029947 electrons x Angstroem
Tr[quadrupol] -14400.099634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.871489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18184E-03 rms(broyden)= 0.17956E-03
rms(prec ) = 0.23480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
12.0582 6.7421 3.7380 2.8787 2.3938 2.2643 1.7329 1.7329 1.7459 1.6038
1.0943 1.0943 0.8503 0.8503 0.6064 0.6064 0.6667 0.6613 0.6613 0.0390
0.5661 0.5204 0.5046 0.1649 0.1679 0.1796 0.1809 0.1875 0.3920 0.3873
0.3873 0.3527 0.3476 0.3247 0.3029 0.2347 0.2433 0.2433 0.2463 0.2660
0.2734 0.2832 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.78069438
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399972.06683736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28810986
PAW double counting = 61679.54064385 -60058.20349931
entropy T*S EENTRO = 0.00117190
eigenvalues EBANDS = -2555.42551562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86592969 eV
energy without entropy = -417.86710159 energy(sigma->0) = -417.86632032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3020
total energy-change (2. order) :-0.3158075E-04 (-0.5253080E-07)
number of electron 674.0000008 magnetization -0.0010953
augmentation part 200.1818399 magnetization -0.0007344
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.030288 electrons x Angstroem
Tr[quadrupol] -14400.100262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.983183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17127E-03 rms(broyden)= 0.16886E-03
rms(prec ) = 0.22056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
12.1529 6.7484 3.9199 3.0573 2.4784 1.7346 1.7346 2.2040 1.8145 1.7544
1.2459 1.0237 0.6066 0.6066 0.8556 0.8556 0.7620 0.7620 0.0372 0.6480
0.5816 0.5218 0.5218 0.4139 0.3879 0.3869 0.1650 0.1679 0.1767 0.1822
0.1875 0.3554 0.3497 0.3244 0.3241 0.3029 0.2348 0.2463 0.2432 0.2432
0.2664 0.2743 0.2833 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66900009
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399972.16331627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28820717
PAW double counting = 61679.51338311 -60058.17625011
entropy T*S EENTRO = 0.00117389
eigenvalues EBANDS = -2555.21746176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86596127 eV
energy without entropy = -417.86713517 energy(sigma->0) = -417.86635257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.2248933E-04 (-0.3849020E-07)
number of electron 674.0000008 magnetization -0.0009096
augmentation part 200.1818441 magnetization -0.0006526
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.030435 electrons x Angstroem
Tr[quadrupol] -14400.103393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.992781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12484E-03 rms(broyden)= 0.12151E-03
rms(prec ) = 0.15900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
10.7358 7.7435 3.9727 2.8758 2.7251 1.9057 1.9057 1.6257 1.3559 1.0695
1.0695 0.8895 0.0060 0.8032 0.6829 0.6485 0.6485 0.5438 0.5438 0.5731
0.5731 0.4630 0.4044 0.1649 0.1678 0.1737 0.3765 0.3559 0.3491 0.3245
0.2234 0.2308 0.2493 0.2422 0.2451 0.2707 0.2732 0.2853 0.2926 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65940168
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399972.21870527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28823398
PAW double counting = 61679.49758876 -60058.16053684
entropy T*S EENTRO = 0.00117313
eigenvalues EBANDS = -2555.15244181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86598376 eV
energy without entropy = -417.86715689 energy(sigma->0) = -417.86637481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) :-0.6859424E-05 (-0.1938037E-07)
number of electron 674.0000008 magnetization -0.0009096
augmentation part 200.1818441 magnetization -0.0006526
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.030632 electrons x Angstroem
Tr[quadrupol] -14400.101623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -2.097101 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55508094
Ewald energy TEWEN = 350080.26866929
-Hartree energ DENC = -399972.26800256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28827730
PAW double counting = 61679.48215691 -60058.14512018
entropy T*S EENTRO = 0.00117365
eigenvalues EBANDS = -2554.99885928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86599062 eV
energy without entropy = -417.86716427 energy(sigma->0) = -417.86638184
--------------------------------------------------------------------------------------------------------
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 -73.8864 2 -73.8821 3 -73.8895 4 -73.8755 5 -73.8903
6 -73.8641 7 -73.8826 8 -73.8894 9 -73.8617 10 -73.8794
11 -73.8771 12 -73.8783 13 -73.8657 14 -73.8719 15 -73.8822
16 -73.8721 17 -74.3962 18 -74.3946 19 -74.4034 20 -74.3899
21 -74.3917 22 -74.3941 23 -74.3936 24 -74.3738 25 -74.4005
26 -74.4061 27 -74.3882 28 -74.3738 29 -74.4107 30 -74.3985
31 -74.3683 32 -74.4050 33 -74.3951 34 -74.3702 35 -74.4115
36 -74.3867 37 -74.3758 38 -74.3862 39 -74.3861 40 -74.3799
41 -74.3915 42 -74.4019 43 -74.4023 44 -74.3871 45 -74.3873
46 -74.3918 47 -74.3904 48 -74.3777 49 -73.9853 50 -73.8462
51 -74.1034 52 -73.8588 53 -73.8759 54 -73.8905 55 -73.8717
56 -73.8984 57 -73.8522 58 -73.8663 59 -73.8824 60 -73.8915
61 -73.9009 62 -73.8793 63 -73.9082 64 -73.8961 65 -40.8866
66 -40.6970 67 -39.9517 68 -40.4389 69 -77.4996 70 -77.0118
71 -76.2971 72 -76.3984 73 -94.6521
E-fermi : -0.2247 XC(G=0): -5.1757 alpha+bet : -5.3869
Fermi energy: -0.2247427846
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0982 1.00000
2 -21.9960 1.00000
3 -21.3712 1.00000
4 -20.6770 1.00000
5 -10.3845 1.00000
6 -9.8238 1.00000
7 -9.6064 1.00000
8 -9.2684 1.00000
9 -8.4690 1.00000
10 -7.9923 1.00000
11 -7.9877 1.00000
12 -7.9844 1.00000
13 -7.9824 1.00000
14 -7.9775 1.00000
15 -7.9753 1.00000
16 -7.3699 1.00000
17 -7.3046 1.00000
18 -7.1959 1.00000
19 -7.0568 1.00000
20 -7.0519 1.00000
21 -7.0500 1.00000
22 -6.9226 1.00000
23 -6.9111 1.00000
24 -6.9091 1.00000
25 -6.9080 1.00000
26 -6.8990 1.00000
27 -6.8950 1.00000
28 -6.8928 1.00000
29 -6.8902 1.00000
30 -6.8886 1.00000
31 -6.5461 1.00000
32 -6.4499 1.00000
33 -6.4464 1.00000
34 -6.4389 1.00000
35 -6.4178 1.00000
36 -6.3443 1.00000
37 -6.1636 1.00000
38 -6.1525 1.00000
39 -6.1504 1.00000
40 -6.1481 1.00000
41 -6.1456 1.00000
42 -6.1435 1.00000
43 -6.1405 1.00000
44 -6.1399 1.00000
45 -6.1380 1.00000
46 -6.1350 1.00000
47 -6.1329 1.00000
48 -6.1313 1.00000
49 -6.1304 1.00000
50 -6.1289 1.00000
51 -6.1278 1.00000
52 -6.0530 1.00000
53 -6.0472 1.00000
54 -6.0468 1.00000
55 -5.9913 1.00000
56 -5.9892 1.00000
57 -5.9798 1.00000
58 -5.9751 1.00000
59 -5.9741 1.00000
60 -5.9700 1.00000
61 -5.8368 1.00000
62 -5.7977 1.00000
63 -5.7910 1.00000
64 -5.7886 1.00000
65 -5.7828 1.00000
66 -5.7814 1.00000
67 -5.6838 1.00000
68 -5.6632 1.00000
69 -5.6587 1.00000
70 -5.6567 1.00000
71 -5.6538 1.00000
72 -5.6526 1.00000
73 -5.5878 1.00000
74 -5.3165 1.00000
75 -5.3111 1.00000
76 -5.3100 1.00000
77 -5.3073 1.00000
78 -5.3059 1.00000
79 -5.3030 1.00000
80 -5.2326 1.00000
81 -5.2196 1.00000
82 -5.2163 1.00000
83 -5.1729 1.00000
84 -5.1505 1.00000
85 -5.1489 1.00000
86 -5.1470 1.00000
87 -5.1430 1.00000
88 -5.1197 1.00000
89 -5.1135 1.00000
90 -5.1133 1.00000
91 -5.1089 1.00000
92 -5.1074 1.00000
93 -5.1009 1.00000
94 -5.0969 1.00000
95 -4.8257 1.00000
96 -4.7259 1.00000
97 -4.7047 1.00000
98 -4.7019 1.00000
99 -4.6954 1.00000
100 -4.6905 1.00000
101 -4.6725 1.00000
102 -4.6512 1.00000
103 -4.6497 1.00000
104 -4.6480 1.00000
105 -4.6448 1.00000
106 -4.6416 1.00000
107 -4.6366 1.00000
108 -4.6340 1.00000
109 -4.6330 1.00000
110 -4.6306 1.00000
111 -4.6248 1.00000
112 -4.6173 1.00000
113 -4.5686 1.00000
114 -4.5136 1.00000
115 -4.5054 1.00000
116 -4.5038 1.00000
117 -4.4982 1.00000
118 -4.4966 1.00000
119 -4.4266 1.00000
120 -4.2821 1.00000
121 -4.2275 1.00000
122 -4.2233 1.00000
123 -4.2184 1.00000
124 -4.2136 1.00000
125 -4.2063 1.00000
126 -4.2045 1.00000
127 -4.2002 1.00000
128 -4.1965 1.00000
129 -4.1477 1.00000
130 -4.1291 1.00000
131 -4.1254 1.00000
132 -4.1145 1.00000
133 -4.0820 1.00000
134 -4.0636 1.00000
135 -4.0566 1.00000
136 -4.0504 1.00000
137 -4.0459 1.00000
138 -4.0430 1.00000
139 -3.9997 1.00000
140 -3.9239 1.00000
141 -3.9149 1.00000
142 -3.9082 1.00000
143 -3.9073 1.00000
144 -3.9038 1.00000
145 -3.8899 1.00000
146 -3.8869 1.00000
147 -3.8854 1.00000
148 -3.8763 1.00000
149 -3.7765 1.00000
150 -3.7753 1.00000
151 -3.6845 1.00000
152 -3.6784 1.00000
153 -3.6760 1.00000
154 -3.6738 1.00000
155 -3.6696 1.00000
156 -3.6581 1.00000
157 -3.5946 1.00000
158 -3.5835 1.00000
159 -3.5765 1.00000
160 -3.5723 1.00000
161 -3.4417 1.00000
162 -3.4286 1.00000
163 -3.4265 1.00000
164 -3.4232 1.00000
165 -3.4225 1.00000
166 -3.4115 1.00000
167 -3.3534 1.00000
168 -3.3428 1.00000
169 -3.3265 1.00000
170 -3.3246 1.00000
171 -3.3156 1.00000
172 -3.3097 1.00000
173 -3.3067 1.00000
174 -3.3032 1.00000
175 -3.2661 1.00000
176 -3.2544 1.00000
177 -3.2470 1.00000
178 -3.2380 1.00000
179 -3.2325 1.00000
180 -3.2305 1.00000
181 -3.2293 1.00000
182 -3.2260 1.00000
183 -3.2256 1.00000
184 -3.2220 1.00000
185 -3.2199 1.00000
186 -3.2190 1.00000
187 -3.2149 1.00000
188 -3.2097 1.00000
189 -3.2068 1.00000
190 -3.2042 1.00000
191 -3.2007 1.00000
192 -3.1944 1.00000
193 -3.1915 1.00000
194 -3.1816 1.00000
195 -3.0963 1.00000
196 -3.0931 1.00000
197 -3.0892 1.00000
198 -3.0849 1.00000
199 -3.0821 1.00000
200 -3.0768 1.00000
201 -3.0451 1.00000
202 -3.0365 1.00000
203 -3.0323 1.00000
204 -3.0276 1.00000
205 -3.0130 1.00000
206 -3.0048 1.00000
207 -2.9920 1.00000
208 -2.9660 1.00000
209 -2.9314 1.00000
210 -2.9301 1.00000
211 -2.9180 1.00000
212 -2.9080 1.00000
213 -2.9024 1.00000
214 -2.8920 1.00000
215 -2.8904 1.00000
216 -2.8815 1.00000
217 -2.7918 1.00000
218 -2.5223 1.00000
219 -2.5184 1.00000
220 -2.5168 1.00000
221 -2.5126 1.00000
222 -2.5073 1.00000
223 -2.5042 1.00000
224 -2.4572 1.00000
225 -2.4548 1.00000
226 -2.4536 1.00000
227 -2.4492 1.00000
228 -2.4474 1.00000
229 -2.4462 1.00000
230 -2.4001 1.00000
231 -2.3976 1.00000
232 -2.3926 1.00000
233 -2.3812 1.00000
234 -2.3350 1.00000
235 -2.3174 1.00000
236 -2.3091 1.00000
237 -2.2532 1.00000
238 -2.2509 1.00000
239 -2.2477 1.00000
240 -2.2414 1.00000
241 -2.2397 1.00000
242 -2.2274 1.00000
243 -2.1653 1.00000
244 -2.1630 1.00000
245 -2.1593 1.00000
246 -2.1556 1.00000
247 -2.1241 1.00000
248 -2.0563 1.00000
249 -1.8835 1.00000
250 -1.8742 1.00000
251 -1.8718 1.00000
252 -1.8530 1.00000
253 -1.8513 1.00000
254 -1.8484 1.00000
255 -1.8063 1.00000
256 -1.8001 1.00000
257 -1.7991 1.00000
258 -1.7827 1.00000
259 -1.7775 1.00000
260 -1.7744 1.00000
261 -1.7710 1.00000
262 -1.7657 1.00000
263 -1.7421 1.00000
264 -1.7411 1.00000
265 -1.7375 1.00000
266 -1.7360 1.00000
267 -1.7318 1.00000
268 -1.7245 1.00000
269 -1.5814 1.00000
270 -1.5747 1.00000
271 -1.5725 1.00000
272 -1.5573 1.00000
273 -1.5498 1.00000
274 -1.5455 1.00000
275 -1.5166 1.00000
276 -1.5119 1.00000
277 -1.4976 1.00000
278 -1.4918 1.00000
279 -1.4818 1.00000
280 -1.4638 1.00000
281 -1.4486 1.00000
282 -1.4412 1.00000
283 -1.4386 1.00000
284 -1.4343 1.00000
285 -1.4171 1.00000
286 -1.4110 1.00000
287 -1.4032 1.00000
288 -1.3008 1.00000
289 -1.2942 1.00000
290 -1.2855 1.00000
291 -1.2792 1.00000
292 -1.2775 1.00000
293 -1.2732 1.00000
294 -1.2624 1.00000
295 -1.1798 1.00000
296 -1.1743 1.00000
297 -1.1667 1.00000
298 -0.9935 1.00000
299 -0.9895 1.00000
300 -0.9546 1.00000
301 -0.7868 1.00000
302 -0.7779 1.00000
303 -0.7643 1.00000
304 -0.7579 1.00000
305 -0.7539 1.00000
306 -0.7511 1.00000
307 -0.7013 1.00000
308 -0.6989 1.00000
309 -0.6640 1.00000
310 -0.5704 1.00000
311 -0.5631 1.00000
312 -0.5609 1.00000
313 -0.5523 1.00000
314 -0.5389 1.00000
315 -0.4940 1.00000
316 -0.4498 1.00000
317 -0.4387 1.00000
318 -0.3919 1.00001
319 -0.3620 1.00036
320 -0.3597 1.00045
321 -0.3540 1.00078
322 -0.2518 0.89144
323 -0.2498 0.87117
324 -0.2051 0.19370
325 -0.1991 0.12313
326 -0.1918 0.05495
327 -0.1865 0.01971
328 -0.1832 0.00231
329 -0.1793 -0.01305
330 -0.1787 -0.01479
331 -0.1757 -0.02294
332 -0.1737 -0.02708
333 -0.1726 -0.02899
334 -0.1666 -0.03481
335 -0.1525 -0.03000
336 -0.1227 -0.00700
337 -0.1212 -0.00632
338 -0.1200 -0.00582
339 0.0151 -0.00000
340 0.0299 -0.00000
341 0.0330 -0.00000
342 0.0391 -0.00000
343 0.0536 -0.00000
344 0.0563 -0.00000
345 0.0573 -0.00000
346 0.0649 -0.00000
347 0.0746 -0.00000
348 0.0750 -0.00000
349 0.0762 -0.00000
350 0.0809 -0.00000
351 0.0841 -0.00000
352 0.0962 -0.00000
353 0.1943 -0.00000
354 0.3467 -0.00000
355 0.3531 -0.00000
356 0.3601 -0.00000
357 0.3835 -0.00000
358 0.3843 -0.00000
359 0.3864 -0.00000
360 0.4671 -0.00000
361 0.7181 -0.00000
362 0.7257 -0.00000
363 0.7612 -0.00000
364 1.2534 0.00000
365 1.8383 0.00000
366 1.8401 0.00000
367 1.8430 0.00000
368 1.8447 0.00000
369 1.8454 0.00000
370 1.8464 0.00000
371 2.1008 0.00000
372 2.1136 0.00000
373 2.1381 0.00000
374 2.1464 0.00000
375 2.1578 0.00000
376 2.1701 0.00000
377 2.1741 0.00000
378 2.1811 0.00000
379 2.3144 0.00000
380 2.3616 0.00000
381 2.3657 0.00000
382 2.3749 0.00000
383 2.3781 0.00000
384 2.3906 0.00000
385 2.4154 0.00000
386 2.5092 0.00000
387 2.5139 0.00000
388 2.5358 0.00000
389 2.8494 0.00000
390 2.8541 0.00000
391 2.8613 0.00000
392 3.4460 0.00000
393 3.4722 0.00000
394 3.4825 0.00000
395 3.4890 0.00000
396 3.5208 0.00000
397 3.5741 0.00000
398 4.2197 0.00000
399 4.2999 0.00000
400 4.3578 0.00000
401 4.4546 0.00000
402 4.4676 0.00000
403 4.5620 0.00000
404 4.7669 0.00000
405 5.1026 0.00000
406 5.2366 0.00000
407 5.2619 0.00000
408 5.3028 0.00000
409 5.3233 0.00000
410 5.3537 0.00000
411 5.4050 0.00000
412 5.4224 0.00000
413 5.4829 0.00000
414 5.5207 0.00000
415 5.6656 0.00000
416 5.7885 0.00000
417 5.8356 0.00000
418 5.8668 0.00000
419 5.8800 0.00000
420 5.9485 0.00000
421 5.9856 0.00000
422 5.9989 0.00000
423 6.1360 0.00000
424 6.2599 0.00000
425 6.3246 0.00000
426 6.3670 0.00000
427 6.4026 0.00000
428 6.4159 0.00000
429 6.4554 0.00000
430 6.5458 0.00000
431 6.6741 0.00000
432 6.7945 0.00000
433 6.8170 0.00000
434 6.8592 0.00000
435 6.8953 0.00000
436 6.9970 0.00000
437 7.0438 0.00000
438 7.0726 0.00000
439 7.0906 0.00000
440 7.1485 0.00000
441 7.1583 0.00000
442 7.2041 0.00000
443 7.2299 0.00000
444 7.2854 0.00000
445 7.3230 0.00000
446 7.3862 0.00000
447 7.4145 0.00000
448 7.4548 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0981 1.00000
2 -21.9958 1.00000
3 -21.3711 1.00000
4 -20.6769 1.00000
5 -10.3844 1.00000
6 -9.6077 1.00000
7 -9.5789 1.00000
8 -9.2683 1.00000
9 -8.9000 1.00000
10 -8.2909 1.00000
11 -8.2881 1.00000
12 -8.2290 1.00000
13 -7.5947 1.00000
14 -7.4014 1.00000
15 -7.3985 1.00000
16 -7.2729 1.00000
17 -7.2203 1.00000
18 -7.0978 1.00000
19 -7.0735 1.00000
20 -7.0651 1.00000
21 -7.0594 1.00000
22 -7.0408 1.00000
23 -6.8852 1.00000
24 -6.8818 1.00000
25 -6.8269 1.00000
26 -6.7260 1.00000
27 -6.7232 1.00000
28 -6.6932 1.00000
29 -6.6601 1.00000
30 -6.6574 1.00000
31 -6.5892 1.00000
32 -6.5576 1.00000
33 -6.5309 1.00000
34 -6.5095 1.00000
35 -6.4427 1.00000
36 -6.4390 1.00000
37 -6.4314 1.00000
38 -6.4176 1.00000
39 -6.3529 1.00000
40 -6.3310 1.00000
41 -6.3236 1.00000
42 -6.3164 1.00000
43 -6.2961 1.00000
44 -6.2913 1.00000
45 -6.1905 1.00000
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spin component 2
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k-point 2 : 0.3333 -0.0000 0.0000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.63862
E6 (eV) : -19.8925
E8 (eV) : -17.7461
% 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 385769.56096385004.52081************ -266.60598 184.40894 156.95960
Hartree395951.33188395332.24288************ -132.54800 139.98251 174.15621
E(xc) -2990.25323 -2990.80013 -3010.11670 -0.52950 0.15936 -0.17718
Local ************************799814.83169 374.36124 -319.66316 -335.96652
n-local 307.32953 307.87885 242.43512 -0.50192 -0.32251 -0.39101
augment 3336.11865 3336.24920 3451.52250 0.99571 -0.52608 0.12687
Kinetic 9848.01854 9852.40892 10178.95987 24.80635 -4.51612 5.87667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61460 -39.54975 -26.57690 0.00596 -0.01489 -0.03599
-------------------------------------------------------------------------------------
Total -68.00697 -67.18419 -0.50602 -0.01615 -0.49195 0.54863
in kB -35.23149 -34.80524 -0.26215 -0.00837 -0.25486 0.28422
external pressure = -23.43 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
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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
-----------------------------------------------------------------------------------------------
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0.147E+01 0.978E+00 0.286E+04 -.148E+01 -.974E+00 -.286E+04 0.688E-02 -.415E-02 -.992E+00 -.137E-03 0.474E-03 -.242E-02
0.483E+00 -.111E+01 0.105E+04 -.484E+00 0.109E+01 -.105E+04 0.164E-02 0.135E-01 -.349E+00 -.271E-04 -.176E-02 -.756E-02
-.185E+01 -.603E-02 0.106E+04 0.188E+01 0.125E-01 -.106E+04 -.215E-01 -.281E-02 -.351E+00 0.768E-03 -.246E-03 -.786E-02
-.225E+01 -.214E+01 0.105E+04 0.226E+01 0.215E+01 -.105E+04 -.666E-02 -.524E-02 -.363E+00 0.346E-03 -.129E-02 -.784E-02
0.402E+01 0.145E+00 0.105E+04 -.401E+01 -.158E+00 -.105E+04 0.321E-02 0.580E-02 -.333E+00 -.106E-02 -.214E-03 -.773E-02
-.220E-01 0.189E+01 0.105E+04 0.503E-02 -.187E+01 -.105E+04 0.122E-01 -.987E-02 -.340E+00 -.232E-03 -.438E-03 -.777E-02
0.386E+01 0.400E+01 0.105E+04 -.383E+01 -.397E+01 -.104E+04 -.402E-01 -.224E-01 -.395E+00 -.121E-02 0.963E-03 -.795E-02
0.371E+00 -.862E+00 0.106E+04 -.345E+00 0.902E+00 -.106E+04 -.201E-01 -.371E-01 -.329E+00 -.556E-03 0.478E-03 -.731E-02
0.362E+00 0.104E+01 0.105E+04 -.245E+00 -.982E+00 -.104E+04 -.979E-01 -.475E-01 -.436E+00 -.128E-03 0.131E-02 -.748E-02
-.360E+01 -.522E+00 0.107E+04 0.360E+01 0.533E+00 -.107E+04 0.746E-02 -.455E-02 -.328E+00 0.757E-03 0.242E-03 -.895E-02
-.695E+00 -.463E+01 0.107E+04 0.698E+00 0.459E+01 -.107E+04 0.229E-02 0.404E-01 -.380E+00 0.493E-04 -.489E-03 -.829E-02
0.160E+01 -.783E+00 0.106E+04 -.163E+01 0.766E+00 -.106E+04 0.119E-01 0.140E-01 -.280E+00 -.472E-03 0.294E-03 -.888E-02
0.228E+01 -.282E+01 0.106E+04 -.230E+01 0.277E+01 -.106E+04 0.242E-01 0.386E-01 -.332E+00 -.367E-03 -.988E-03 -.788E-02
-.327E+01 0.239E+01 0.106E+04 0.324E+01 -.237E+01 -.106E+04 0.302E-01 -.162E-01 -.416E+00 0.119E-02 0.113E-02 -.822E-02
-.116E+00 0.128E+01 0.106E+04 0.982E-01 -.127E+01 -.106E+04 0.228E-01 -.901E-02 -.361E+00 0.346E-03 -.431E-03 -.790E-02
-.627E+00 0.430E+01 0.106E+04 0.555E+00 -.430E+01 -.106E+04 0.595E-01 0.271E-03 -.338E+00 0.119E-03 0.913E-03 -.890E-02
-.303E+00 -.177E+01 0.106E+04 0.314E+00 0.179E+01 -.106E+04 -.865E-02 -.178E-01 -.331E+00 0.442E-03 0.526E-03 -.752E-02
0.525E+01 0.145E+02 -.758E+03 -.541E+01 -.145E+02 0.758E+03 0.148E+00 -.812E-01 0.987E-01 -.118E-02 0.147E-03 -.828E-02
0.121E+02 -.107E+02 -.763E+03 -.121E+02 0.106E+02 0.763E+03 0.996E-02 0.923E-01 0.242E+00 -.144E-02 -.452E-04 -.842E-02
0.156E+02 0.957E+01 -.799E+03 -.153E+02 -.941E+01 0.800E+03 -.293E+00 -.158E+00 -.412E-01 -.135E-02 0.421E-03 -.847E-02
0.564E+01 -.523E+01 -.778E+03 -.564E+01 0.522E+01 0.778E+03 -.412E-02 0.128E-01 0.401E+00 -.166E-03 -.693E-03 -.832E-02
-.141E+01 0.148E+02 -.774E+03 0.145E+01 -.148E+02 0.774E+03 -.347E-01 -.124E-01 0.444E+00 -.191E-03 -.624E-03 -.761E-02
-.124E+01 -.156E+01 -.785E+03 0.127E+01 0.157E+01 0.785E+03 -.207E-01 0.122E-03 0.439E+00 0.264E-04 -.124E-02 -.768E-02
0.391E+01 0.107E+02 -.782E+03 -.393E+01 -.107E+02 0.782E+03 0.123E-01 0.269E-01 0.397E+00 -.104E-02 0.419E-04 -.762E-02
0.565E+01 -.587E+01 -.774E+03 -.561E+01 0.588E+01 0.773E+03 -.411E-01 -.895E-02 0.499E+00 -.311E-03 -.128E-02 -.790E-02
-.119E+02 -.809E+01 -.769E+03 0.119E+02 0.807E+01 0.768E+03 -.292E-03 0.279E-01 0.400E+00 0.135E-02 -.119E-03 -.815E-02
-.139E+02 0.107E+02 -.745E+03 0.139E+02 -.108E+02 0.745E+03 -.253E-02 0.910E-01 0.450E+00 0.130E-02 0.555E-03 -.823E-02
-.604E+01 -.133E+02 -.733E+03 0.605E+01 0.133E+02 0.733E+03 -.617E-02 -.307E-01 0.349E+00 0.269E-03 0.608E-03 -.845E-02
-.459E+01 0.436E+01 -.776E+03 0.464E+01 -.442E+01 0.775E+03 -.477E-01 0.689E-01 0.493E+00 0.119E-02 0.770E-03 -.834E-02
-.591E+01 -.991E+01 -.774E+03 0.590E+01 0.993E+01 0.774E+03 0.107E-01 -.145E-01 0.455E+00 0.213E-03 0.196E-03 -.775E-02
0.119E+01 0.113E+01 -.784E+03 -.121E+01 -.109E+01 0.784E+03 0.198E-01 -.385E-01 0.446E+00 0.187E-03 0.856E-03 -.799E-02
0.142E+01 -.147E+02 -.759E+03 -.149E+01 0.148E+02 0.759E+03 0.607E-01 -.531E-01 0.549E+00 0.769E-04 0.201E-03 -.801E-02
-.355E+01 0.486E+01 -.783E+03 0.356E+01 -.486E+01 0.783E+03 -.834E-02 0.606E-02 0.372E+00 0.105E-02 0.186E-03 -.789E-02
-.260E+02 0.270E+02 -.239E+04 0.263E+02 -.272E+02 0.239E+04 -.232E+00 0.229E+00 0.198E+01 0.357E-03 0.168E-03 -.244E-02
0.113E+02 0.753E+02 -.258E+04 -.112E+02 -.757E+02 0.257E+04 -.845E-01 0.357E+00 0.994E+00 -.549E-03 -.490E-03 -.231E-02
0.630E+02 0.371E+02 -.247E+04 -.635E+02 -.375E+02 0.247E+04 0.438E+00 0.341E+00 0.229E+01 -.116E-02 0.124E-03 -.264E-02
-.289E+02 0.589E+02 -.259E+04 0.289E+02 -.590E+02 0.259E+04 -.235E-01 0.836E-01 0.624E+00 0.533E-03 -.887E-04 -.216E-02
0.115E+02 -.847E+02 -.251E+04 -.114E+02 0.852E+02 0.250E+04 -.127E+00 -.496E+00 0.850E+00 -.364E-03 0.433E-03 -.270E-02
0.513E+01 -.214E+02 -.262E+04 -.515E+01 0.214E+02 0.262E+04 0.200E-01 -.168E-01 0.892E+00 0.141E-04 -.202E-03 -.258E-02
0.445E+02 -.472E+02 -.258E+04 -.446E+02 0.475E+02 0.258E+04 0.150E+00 -.261E+00 0.727E+00 -.822E-03 -.375E-03 -.307E-02
0.279E+01 0.998E+01 -.263E+04 -.280E+01 -.100E+02 0.263E+04 0.248E-02 0.399E-01 0.945E+00 -.186E-03 -.854E-03 -.243E-02
0.275E+02 0.373E+02 -.262E+04 -.276E+02 -.375E+02 0.262E+04 0.116E+00 0.272E+00 0.110E+01 -.460E-03 0.165E-03 -.308E-02
0.296E+02 0.918E+01 -.261E+04 -.299E+02 -.919E+01 0.261E+04 0.292E+00 0.116E-01 0.106E+01 -.335E-03 0.394E-03 -.343E-02
-.103E+02 0.189E+02 -.263E+04 0.103E+02 -.189E+02 0.263E+04 -.343E-02 0.128E-01 0.934E+00 0.482E-03 0.561E-03 -.295E-02
-.587E+02 0.121E+02 -.256E+04 0.589E+02 -.121E+02 0.256E+04 -.188E+00 0.843E-02 0.706E+00 0.117E-02 0.375E-03 -.281E-02
-.629E+01 -.199E+01 -.263E+04 0.631E+01 0.198E+01 0.263E+04 -.170E-01 0.152E-01 0.957E+00 -.150E-04 -.231E-03 -.279E-02
-.434E+02 -.640E+02 -.255E+04 0.435E+02 0.640E+02 0.255E+04 -.961E-01 -.230E-01 0.374E+00 0.769E-03 0.247E-03 -.273E-02
-.144E+01 -.339E+02 -.262E+04 0.149E+01 0.340E+02 0.262E+04 -.523E-01 -.119E-01 0.930E+00 0.190E-03 0.326E-03 -.284E-02
-.142E+02 -.240E+02 -.262E+04 0.141E+02 0.240E+02 0.262E+04 0.186E-01 0.264E-02 0.956E+00 0.434E-03 -.561E-03 -.311E-02
-.571E+02 0.797E+02 -.281E+03 0.619E+02 -.860E+02 0.279E+03 -.481E+01 0.635E+01 0.144E+01 0.404E-04 -.342E-04 0.168E-03
-.485E+02 -.739E+02 -.269E+03 0.522E+02 0.801E+02 0.267E+03 -.377E+01 -.629E+01 0.270E+01 0.395E-04 0.349E-04 0.152E-03
-.430E+02 0.620E+01 -.311E+03 0.505E+02 -.668E+01 0.312E+03 -.756E+01 0.428E+00 -.999E+00 0.351E-05 -.133E-05 0.195E-03
0.387E+02 -.866E+02 -.316E+03 -.410E+02 0.941E+02 0.317E+03 0.222E+01 -.776E+01 -.497E+00 -.762E-04 0.704E-04 0.184E-03
0.536E+00 0.331E+02 -.174E+04 -.364E+02 -.330E+02 0.175E+04 0.360E+02 -.312E-01 -.180E+02 0.497E-04 -.677E-05 0.987E-03
0.146E+03 0.478E+02 -.187E+04 -.172E+03 -.826E+02 0.187E+04 0.257E+02 0.348E+02 -.211E+01 -.399E-03 0.180E-04 0.129E-02
-.309E+03 0.325E+02 -.145E+04 0.357E+03 -.335E+02 0.144E+04 -.482E+02 0.106E+01 0.790E+01 0.295E-03 -.533E-04 0.180E-02
0.147E+03 -.246E+03 -.145E+04 -.172E+03 0.288E+03 0.146E+04 0.251E+02 -.423E+02 -.616E+01 -.159E-03 0.252E-03 0.195E-02
0.874E+02 0.203E+03 -.149E+04 -.913E+02 -.210E+03 0.150E+04 0.444E+01 0.722E+01 -.192E+01 0.128E-04 -.980E-04 0.187E-02
-----------------------------------------------------------------------------------------------
-.291E+02 0.610E+01 0.183E+02 0.568E-13 0.142E-12 0.130E-10 0.291E+02 -.610E+01 -.180E+02 -.190E-03 0.154E-03 -.333E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05622 6.38916 29.04872 -0.000246 0.000713 -0.040795
9.67144 8.78777 29.04628 0.000982 -0.002484 -0.036516
8.28664 6.38959 29.04739 0.000449 0.000242 -0.048489
6.89950 8.79015 29.04241 -0.000235 -0.000205 -0.050438
12.44330 3.98760 0.00390 -0.000444 -0.001248 -0.033578
11.05728 1.58877 29.04800 -0.004221 -0.001447 -0.048561
9.67218 3.98718 29.04536 -0.000216 -0.002802 -0.050317
2.74284 1.58911 0.00574 -0.001741 -0.000645 -0.035540
15.21332 8.79052 29.04249 0.000849 0.004132 -0.045357
13.82726 6.38853 29.05035 -0.000141 0.003443 -0.036618
12.44260 8.78843 29.04508 0.000770 0.000211 -0.045984
5.51288 6.38936 29.04633 0.002452 0.000983 -0.041752
8.28639 1.58612 29.04685 0.004679 -0.000612 -0.049559
6.89944 3.98668 29.04619 0.002902 0.000031 -0.036384
5.51290 1.58641 0.00221 0.003322 -0.002558 -0.037760
4.12627 3.98682 0.00357 0.000998 0.000188 -0.045176
12.44329 7.18577 2.28614 0.000651 -0.004053 0.031664
11.05990 4.78725 2.28706 0.005270 0.003348 0.023772
9.67308 7.18682 2.28868 0.001280 0.001439 0.033605
13.83324 4.78504 2.30047 0.011136 -0.007226 0.057090
11.05698 9.58678 2.28721 -0.004872 0.001005 0.030572
4.13042 2.39080 2.30588 -0.007850 0.010854 0.045201
8.28923 9.58946 2.28469 0.005298 0.003179 0.026450
12.45466 2.39188 2.29992 0.018892 0.011332 0.043956
8.28724 4.78606 2.27883 0.004338 0.007410 0.019445
6.90129 7.18916 2.27852 0.005148 0.002466 0.024544
5.51336 4.78606 2.28687 -0.012275 -0.003160 0.043129
15.21468 7.18512 2.28060 0.002206 -0.013026 0.032956
9.67517 2.38695 2.28568 0.006734 -0.002957 0.026305
13.82941 9.58967 2.28459 0.005315 0.004981 0.022703
6.89586 2.38804 2.28641 -0.012093 0.006050 0.028532
16.60352 9.59312 2.27974 0.003094 0.004539 0.021777
5.50497 3.18867 4.55919 -0.012357 -0.003132 -0.009051
4.13051 5.58386 4.55563 0.001288 0.008283 0.006828
2.75940 3.19307 4.59159 0.004535 0.008487 0.021419
12.44271 5.58366 4.54952 0.000184 0.003888 0.014800
6.90244 0.78640 4.54355 0.004145 0.006860 0.005889
11.06154 7.98477 4.54441 0.003938 0.007940 0.006428
4.12811 0.78057 4.55175 -0.000287 0.005294 0.013328
13.83403 7.98978 4.53495 0.001227 0.004142 0.009862
9.67499 5.57961 4.54340 0.001481 0.005218 0.000933
8.29137 3.17757 4.52879 -0.000881 0.008397 0.006800
6.90689 5.59216 4.52626 -0.002539 0.003129 0.011750
11.06672 3.18028 4.54317 -0.005709 0.008296 0.012956
8.28613 7.98951 4.53848 0.000405 0.002726 0.008477
1.36088 0.79021 4.54464 -0.004126 0.002691 0.006102
5.51368 7.99689 4.52438 -0.001714 -0.001054 0.011107
9.67641 0.78672 4.54601 -0.001235 0.004689 0.005909
6.90787 3.98110 6.77890 0.010404 0.000320 -0.048544
5.51653 1.56286 6.84390 0.000951 0.015682 -0.008560
4.10779 3.98914 6.91057 0.013720 -0.004649 -0.004991
8.29001 1.57596 6.85184 -0.004546 0.019569 -0.003835
5.52629 6.41137 6.80900 -0.002220 -0.007208 0.009528
15.21752 8.78823 6.84325 -0.002228 0.007950 -0.014304
13.81652 6.40365 6.83452 0.001038 0.001824 -0.001850
12.44513 8.78255 6.84584 0.000534 0.009150 -0.011875
2.73715 1.56524 6.85864 -0.004476 0.004072 -0.008282
12.42359 3.98412 6.85677 -0.003675 0.004369 -0.012662
11.05860 1.57972 6.85110 -0.010569 0.008146 -0.012708
9.68058 3.98039 6.84124 -0.027609 0.013648 0.009143
9.67415 8.77837 6.84884 -0.004703 0.002945 -0.016007
8.29828 6.38970 6.84264 -0.021878 -0.018686 0.020644
6.90439 8.78476 6.84033 -0.004027 -0.000636 -0.015258
11.05626 6.38395 6.85041 -0.007274 0.007350 -0.016339
7.62502 3.47798 9.31420 -0.072206 0.008898 -0.066612
7.52207 5.02355 9.14948 -0.084846 -0.099862 0.041275
5.27992 4.31267 9.33800 -0.087124 -0.052717 -0.030759
4.04856 5.28842 9.26904 -0.009865 -0.178048 -0.010269
7.02652 4.23738 9.49618 0.120778 0.041990 -0.139300
4.29179 4.33728 9.20949 -0.007127 0.049140 -0.062176
8.69139 4.34116 11.75141 -0.517519 0.075073 0.323033
6.55183 5.59480 12.15369 0.163347 -0.134406 -0.030558
7.24875 4.33010 11.98949 0.530335 0.126110 0.148854
-----------------------------------------------------------------------------------
total drift: 0.000143 0.000265 -0.002622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5046110834 eV
energy without entropy= -455.5057847355 energy(sigma->0) = -455.50500230
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.215 7.202 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.204 7.792
5 0.376 0.215 7.202 7.792
6 0.376 0.214 7.204 7.794
7 0.375 0.214 7.203 7.792
8 0.376 0.215 7.202 7.793
9 0.375 0.214 7.205 7.793
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.204 7.793
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.376 0.214 7.202 7.793
17 0.366 0.274 7.197 7.836
18 0.366 0.274 7.198 7.837
19 0.366 0.274 7.197 7.837
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.366 0.274 7.198 7.837
24 0.365 0.273 7.200 7.838
25 0.366 0.274 7.197 7.838
26 0.366 0.275 7.197 7.838
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.274 7.195 7.836
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.835
33 0.366 0.275 7.196 7.836
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.838
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.372 0.225 7.214 7.811
50 0.374 0.212 7.210 7.797
51 0.353 0.229 7.178 7.760
52 0.376 0.215 7.206 7.796
53 0.377 0.216 7.215 7.807
54 0.376 0.216 7.201 7.792
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.213 7.207 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.206 7.802
63 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.152 0.622 0.348 2.122
66 1.141 0.620 0.342 2.102
67 1.142 0.679 0.338 2.159
68 1.162 0.618 0.345 2.125
69 0.147 0.641 0.000 0.789
70 0.148 0.637 0.000 0.785
71 0.155 0.622 0.000 0.777
72 0.155 0.623 0.000 0.778
73 0.522 0.692 0.109 1.324
--------------------------------------------------
tot 29.41 21.40 462.31 513.12
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): 6284.909
User time (sec): 4917.274
System time (sec): 1367.635
Elapsed time (sec): 6297.867
Maximum memory used (kb): 220476.
Average memory used (kb): N/A
Minor page faults: 211643
Major page faults: 0
Voluntary context switches: 3745