./iterations/neb1_max1_image05_iter6_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 2024.09.24 17:39:32
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79
19 2.80
4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79
23 2.80
5 0.914 0.415 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.79
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.80 30 2.80
32 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.80
31 2.80
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.80
17 0.748 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78
36 2.78 10 2.79 1 2.79 11 2.80
18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 29 2.77 19 2.77 24 2.77 44 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 34 2.76 36 2.76 22 2.77 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 30 2.77 31 2.77 17 2.77 39 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.77 27 2.77 23 2.77 21 2.78
35 2.79 16 2.80 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 46 2.77 32 2.77 26 2.77 19 2.77 22 2.77
39 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.80 35 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77
26 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.748 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77
27 2.78 3 2.79 12 2.79 4 2.79
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 26 2.78 34 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 44 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.78 17 2.78
28 2.78 13 2.79 11 2.80 9 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.78 24 2.78 46 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 2.78 37 2.78 27 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78
47 2.78 28 2.78 55 2.80 51 2.84
35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79
57 2.79 20 2.79 51 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.082 0.157- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78
33 2.78 50 2.80 52 2.80 56 2.81
38 0.581 0.831 0.157- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 37 2.77 35 2.77 23 2.77 21 2.77
33 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 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 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 46 2.77 26 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78
35 2.78 63 2.80 57 2.80 59 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78
43 2.78 34 2.78 54 2.82 63 2.82
48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77
37 2.78 54 2.80 59 2.80 52 2.80
49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79
50 2.79 53 2.80 51 2.80
50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.81
51 0.161 0.416 0.238- 67 2.72 68 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 53 2.81
50 2.81 34 2.84 33 2.85
52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.82
55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.915 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80
39 2.81
58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.666 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
45 2.80 43 2.82
63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80
47 2.82
64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81
41 2.81
65 0.514 0.365 0.318- 69 0.98 66 1.55 49 2.64
66 0.422 0.526 0.314- 69 0.99 65 1.55 67 2.40 49 2.67 62 2.74
67 0.251 0.454 0.321- 70 0.99 68 1.56 66 2.40 51 2.72
68 0.091 0.560 0.319- 70 0.98 67 1.56 51 2.72
69 0.419 0.442 0.324- 65 0.98 66 0.99
70 0.159 0.460 0.318- 68 0.98 67 0.99
71 0.563 0.448 0.404-
72 0.305 0.578 0.415-
73 0.435 0.447 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663976510 0.665110560 0.999921150
0.414198890 0.914894710 0.999811310
0.414182380 0.665168880 0.999870360
0.164029040 0.915194250 0.999661640
0.914190340 0.414967200 0.000242670
0.914084710 0.165173780 0.999901860
0.664277990 0.414915670 0.999789510
0.164132970 0.165213340 0.000323080
0.913865180 0.915215330 0.999659750
0.913946790 0.665012860 0.999988650
0.664101770 0.914967220 0.999773210
0.163966690 0.665131440 0.999819520
0.664307320 0.164825820 0.999852800
0.414183140 0.414843590 0.999807470
0.414095120 0.164867210 0.000173830
0.164023160 0.414861210 0.000243440
0.747662930 0.748016810 0.078813780
0.747822830 0.498214230 0.078862230
0.497770510 0.748129300 0.078913640
0.998068840 0.497996060 0.079383780
0.497601310 0.998076170 0.078861270
0.247619040 0.248676170 0.079633950
0.247830050 0.998418450 0.078758090
0.998445160 0.248832530 0.079386480
0.497799670 0.498040310 0.078513910
0.247594460 0.748425220 0.078493980
0.247611500 0.498111040 0.078817260
0.997628030 0.747989300 0.078567650
0.747907010 0.248279430 0.078800920
0.747456280 0.998422810 0.078757550
0.497100210 0.248361370 0.078824600
0.997525600 0.998876380 0.078550430
0.329986640 0.331872390 0.157162790
0.081177830 0.581414200 0.156945370
0.082131880 0.332290510 0.158398450
0.830993690 0.581182590 0.156820560
0.580999640 0.081618950 0.156627900
0.581372520 0.831293680 0.156627600
0.331131290 0.081002260 0.156939730
0.831126250 0.831932240 0.156259830
0.581634970 0.580744850 0.156562400
0.581858180 0.330608750 0.156034370
0.331259740 0.582211830 0.155867500
0.832184460 0.330863920 0.156606480
0.330733490 0.831927510 0.156358430
0.081132980 0.082105310 0.156681450
0.080276990 0.832797060 0.155822240
0.831297540 0.081720050 0.156641850
0.414614800 0.414513710 0.233400020
0.415325740 0.162649610 0.235845250
0.161427770 0.415700530 0.238089490
0.665078920 0.163825390 0.236005270
0.163770130 0.667847670 0.234338670
0.914267330 0.915195720 0.235705970
0.911959060 0.666899610 0.235377090
0.664461670 0.914546680 0.235839120
0.164733760 0.162978650 0.236456250
0.912475560 0.414760810 0.236345900
0.914620920 0.164307030 0.236045700
0.665464270 0.414320000 0.235573630
0.414796140 0.914150680 0.235961850
0.415204980 0.665541700 0.235549910
0.164687540 0.914845770 0.235610500
0.664204050 0.664685260 0.236007240
0.514224570 0.365161160 0.318154950
0.422076240 0.525844090 0.314167340
0.251166430 0.453815670 0.320957980
0.091244890 0.560279220 0.318562460
0.419292720 0.441886460 0.323757370
0.159140770 0.460227620 0.317941470
0.563476250 0.448199870 0.404474600
0.304705240 0.578067020 0.415231950
0.435440930 0.447254800 0.413244680
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065514 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66397651 0.66511056 0.99992115
0.41419889 0.91489471 0.99981131
0.41418238 0.66516888 0.99987036
0.16402904 0.91519425 0.99966164
0.91419034 0.41496720 0.00024267
0.91408471 0.16517378 0.99990186
0.66427799 0.41491567 0.99978951
0.16413297 0.16521334 0.00032308
0.91386518 0.91521533 0.99965975
0.91394679 0.66501286 0.99998865
0.66410177 0.91496722 0.99977321
0.16396669 0.66513144 0.99981952
0.66430732 0.16482582 0.99985280
0.41418314 0.41484359 0.99980747
0.41409512 0.16486721 0.00017383
0.16402316 0.41486121 0.00024344
0.74766293 0.74801681 0.07881378
0.74782283 0.49821423 0.07886223
0.49777051 0.74812930 0.07891364
0.99806884 0.49799606 0.07938378
0.49760131 0.99807617 0.07886127
0.24761904 0.24867617 0.07963395
0.24783005 0.99841845 0.07875809
0.99844516 0.24883253 0.07938648
0.49779967 0.49804031 0.07851391
0.24759446 0.74842522 0.07849398
0.24761150 0.49811104 0.07881726
0.99762803 0.74798930 0.07856765
0.74790701 0.24827943 0.07880092
0.74745628 0.99842281 0.07875755
0.49710021 0.24836137 0.07882460
0.99752560 0.99887638 0.07855043
0.32998664 0.33187239 0.15716279
0.08117783 0.58141420 0.15694537
0.08213188 0.33229051 0.15839845
0.83099369 0.58118259 0.15682056
0.58099964 0.08161895 0.15662790
0.58137252 0.83129368 0.15662760
0.33113129 0.08100226 0.15693973
0.83112625 0.83193224 0.15625983
0.58163497 0.58074485 0.15656240
0.58185818 0.33060875 0.15603437
0.33125974 0.58221183 0.15586750
0.83218446 0.33086392 0.15660648
0.33073349 0.83192751 0.15635843
0.08113298 0.08210531 0.15668145
0.08027699 0.83279706 0.15582224
0.83129754 0.08172005 0.15664185
0.41461480 0.41451371 0.23340002
0.41532574 0.16264961 0.23584525
0.16142777 0.41570053 0.23808949
0.66507892 0.16382539 0.23600527
0.16377013 0.66784767 0.23433867
0.91426733 0.91519572 0.23570597
0.91195906 0.66689961 0.23537709
0.66446167 0.91454668 0.23583912
0.16473376 0.16297865 0.23645625
0.91247556 0.41476081 0.23634590
0.91462092 0.16430703 0.23604570
0.66546427 0.41432000 0.23557363
0.41479614 0.91415068 0.23596185
0.41520498 0.66554170 0.23554991
0.16468754 0.91484577 0.23561050
0.66420405 0.66468526 0.23600724
0.51422457 0.36516116 0.31815495
0.42207624 0.52584409 0.31416734
0.25116643 0.45381567 0.32095798
0.09124489 0.56027922 0.31856246
0.41929272 0.44188646 0.32375737
0.15914077 0.46022762 0.31794147
0.56347625 0.44819987 0.40447460
0.30470524 0.57806702 0.41523195
0.43544093 0.44725480 0.41324468
position of ions in cartesian coordinates (Angst):
11.04844794 6.38608355 29.05011983
9.66385440 8.78439527 29.04692871
8.27932877 6.38664351 29.04864426
6.89190685 8.78727132 29.04258044
12.43588643 3.98432286 0.00705015
11.04999805 1.58592214 29.04955941
9.66484762 3.98382810 29.04629537
2.73557762 1.58630197 0.00938625
15.20538178 8.78747372 29.04252553
13.81930176 6.38514548 29.05208087
12.43490452 8.78509148 29.04582181
5.50500496 6.38628403 29.04716723
8.27881228 1.58258118 29.04813410
6.89167153 3.98313602 29.04681715
5.50496416 1.58297859 0.00505018
4.11827059 3.98330520 0.00707252
12.43585751 7.18211097 2.28973030
11.05286226 4.78362229 2.29113789
9.66594890 7.18319104 2.29263147
13.82610526 4.78152752 2.30629017
11.04964091 9.58306513 2.29111000
4.12385131 2.38767341 2.31355821
8.28234941 9.58635154 2.28811237
12.44905197 2.38917471 2.30636861
8.27991644 4.78195239 2.28101835
6.89391254 7.18603233 2.28043934
5.50649739 4.78263151 2.28983140
15.20704300 7.18184683 2.28257963
9.66829455 2.38386410 2.28935668
13.82167948 9.58639340 2.28809668
6.88807894 2.38465085 2.29004465
16.59668729 9.59074837 2.28207935
5.49824670 3.18648498 4.56595791
4.12305086 5.58246987 4.55964133
2.75262366 3.19049958 4.60185681
12.43490018 5.58024605 4.55601530
6.89393528 0.78366736 4.55041806
11.05385356 7.98169690 4.55040935
4.12025136 0.77774618 4.55947748
13.82638794 7.98782806 4.53972474
9.66785847 5.57604308 4.54851513
8.28371627 3.17435210 4.53317459
6.90010554 5.59012834 4.52832661
11.06047315 3.17680212 4.54979576
8.27855738 7.98778264 4.54258931
1.35465987 0.78833716 4.55197382
5.50659159 7.99613166 4.52701170
9.66952344 0.78463807 4.55082334
6.89462862 3.97996866 6.78083322
5.50631476 1.56168622 6.85187304
4.09414849 3.99136396 6.91707363
8.28182110 1.57297552 6.85652201
5.51788300 6.41236401 6.80810326
15.20973167 8.78728543 6.84782662
13.80772311 6.40326118 6.83827187
12.43656345 8.78105365 6.85169495
2.72985063 1.56484551 6.86962407
12.41573072 3.98234120 6.86641813
11.05113817 1.57760000 6.85769660
9.67469772 3.97810875 6.84398183
9.66635156 8.77725144 6.85526055
8.29273294 6.39022316 6.84329270
6.89727579 8.78392537 6.84505299
11.04861302 6.38200002 6.85657924
7.72540877 3.50610833 9.24316825
7.59450723 5.04891141 9.12731856
5.30036138 4.35732788 9.32460302
4.11750265 5.37954158 9.25500739
7.09823172 4.24278913 9.40593205
4.31562644 4.41889245 9.23696614
8.73177812 4.30340757 11.75096216
6.58272191 5.55033179 12.06348911
7.30702443 4.29433344 12.00575413
--------------------------------------------------------------------------------------------------------
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 4687 (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) : 0.4216705E+04 (-0.2538109E+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 -0.000144 electrons x Angstroem
Tr[quadrupol] -14403.313695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010703 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151407
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400662.96367818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35214146
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00238565
eigenvalues EBANDS = 2461.97067709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.70455829 eV
energy without entropy = 4216.70694394 energy(sigma->0) = 4216.70535351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4322966E+04 (-0.3928021E+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 -0.000144 electrons x Angstroem
Tr[quadrupol] -14403.313695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010703 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151407
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400662.96367818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35214146
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00249725
eigenvalues EBANDS = -1860.99508622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.26131661 eV
energy without entropy = -106.25881936 energy(sigma->0) = -106.26048420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3211720E+03 (-0.3002432E+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 -0.000144 electrons x Angstroem
Tr[quadrupol] -14403.313695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010703 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151407
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400662.96367818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35214146
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01185961
eigenvalues EBANDS = -2182.18143352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.43330706 eV
energy without entropy = -427.44516666 energy(sigma->0) = -427.43726026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8447024E+01 (-0.8353336E+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 -0.000144 electrons x Angstroem
Tr[quadrupol] -14403.313695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010703 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151407
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400662.96367818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35214146
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01291528
eigenvalues EBANDS = -2190.62951320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.88033107 eV
energy without entropy = -435.89324635 energy(sigma->0) = -435.88463616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2722244E+00 (-0.2715705E+00)
number of electron 674.0000008 magnetization 69.8746409
augmentation part 188.3536484 magnetization 53.6298773
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14403.313695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99530E+01 rms(broyden)= 0.99526E+01
rms(prec ) = 0.10028E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151407
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400662.96367818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35214146
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01293442
eigenvalues EBANDS = -2190.90175679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.15255551 eV
energy without entropy = -436.16548993 energy(sigma->0) = -436.15686698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4691112E+02 (-0.1101228E+02)
number of electron 674.0000009 magnetization 67.0814880
augmentation part 199.4515422 magnetization 50.8826520
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.833930 electrons x Angstroem
Tr[quadrupol] -14390.582197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020345 eV
added-field ion interaction 42.082689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72066E+01 rms(broyden)= 0.72059E+01
rms(prec ) = 0.77193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.71456045
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -399804.22580109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86554514
PAW double counting = 52076.72783378 -50368.58959828
entropy T*S EENTRO = 0.01748422
eigenvalues EBANDS = -2959.60582665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.24143662 eV
energy without entropy = -389.25892084 energy(sigma->0) = -389.24726470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.4087213E+03 (-0.4301255E+02)
number of electron 674.0000008 magnetization 65.5367175
augmentation part 181.3391921 magnetization 46.9402488
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.504405 electrons x Angstroem
Tr[quadrupol] -14391.722874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.237724 eV
added-field ion interaction -464.079704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14867E+02 rms(broyden)= 0.14866E+02
rms(prec ) = 0.20016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6086
1.0691 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 888.33478901
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400673.59022874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.88779786
PAW double counting = 56003.37812065 -54328.27800288
entropy T*S EENTRO = 0.00202390
eigenvalues EBANDS = -1951.55162300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -797.96275740 eV
energy without entropy = -797.96478130 energy(sigma->0) = -797.96343203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10042
total energy-change (2. order) : 0.3015296E+03 (-0.1153620E+02)
number of electron 674.0000008 magnetization 62.7254436
augmentation part 196.0117630 magnetization 50.4189728
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.537689 electrons x Angstroem
Tr[quadrupol] -14406.267609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.188402 eV
added-field ion interaction 135.631126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90887E+01 rms(broyden)= 0.90884E+01
rms(prec ) = 0.10275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6292
1.4011 0.3296 0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1489.09494067
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400368.64310219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71522035
PAW double counting = 57922.78299592 -56271.97958765
entropy T*S EENTRO = -0.02395493
eigenvalues EBANDS = -2531.23403382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.43315587 eV
energy without entropy = -496.40920093 energy(sigma->0) = -496.42517089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.8358136E+02 (-0.6682271E+01)
number of electron 674.0000009 magnetization 60.2263146
augmentation part 200.5395110 magnetization 49.0972492
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.109075 electrons x Angstroem
Tr[quadrupol] -14381.042023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction -6.155115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55700E+01 rms(broyden)= 0.55697E+01
rms(prec ) = 0.73588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
1.7008 0.6327 0.3805 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.49675332
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -399741.46185252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.95603613
PAW double counting = 60653.87938328 -59032.63019628
entropy T*S EENTRO = -0.01368917
eigenvalues EBANDS = -2907.93259350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.85179293 eV
energy without entropy = -412.83810376 energy(sigma->0) = -412.84722988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10290
total energy-change (2. order) : 0.1937571E+02 (-0.4152517E+01)
number of electron 674.0000009 magnetization 58.5955566
augmentation part 200.0210343 magnetization 43.6385588
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.297774 electrons x Angstroem
Tr[quadrupol] -14407.357059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.154462 eV
added-field ion interaction -102.241271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44211E+01 rms(broyden)= 0.44208E+01
rms(prec ) = 0.63082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
1.8369 0.6363 0.4448 0.3818 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1251.25648329
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400370.61394527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35070875
PAW double counting = 61183.90358146 -59555.93282240
entropy T*S EENTRO = -0.02201880
eigenvalues EBANDS = -2172.27243692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47608408 eV
energy without entropy = -393.45406528 energy(sigma->0) = -393.46874448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) : 0.7927081E+01 (-0.2295706E+01)
number of electron 674.0000009 magnetization 56.8642201
augmentation part 199.4676839 magnetization 40.5062474
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.826572 electrons x Angstroem
Tr[quadrupol] -14421.410542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019988 eV
added-field ion interaction -41.711348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43253E+01 rms(broyden)= 0.43251E+01
rms(prec ) = 0.54269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
2.1162 0.7104 0.4209 0.4209 0.1251 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.92088040
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400619.47117100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.85641228
PAW double counting = 61646.12382204 -60019.56547682
entropy T*S EENTRO = -0.01395274
eigenvalues EBANDS = -1976.25388299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54900303 eV
energy without entropy = -385.53505029 energy(sigma->0) = -385.54435212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10013
total energy-change (2. order) : 0.9359223E+01 (-0.7845153E+00)
number of electron 674.0000009 magnetization 55.8188897
augmentation part 200.5163227 magnetization 39.6519114
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.052312 electrons x Angstroem
Tr[quadrupol] -14413.099138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 2.171564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28558E+01 rms(broyden)= 0.28549E+01
rms(prec ) = 0.36268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
2.0669 0.5839 0.5839 0.4296 0.4296 0.1244 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82370030
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400410.91936026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76276115
PAW double counting = 62378.47192282 -60760.96601215
entropy T*S EENTRO = 0.01187478
eigenvalues EBANDS = -2208.22903214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.18977969 eV
energy without entropy = -376.20165447 energy(sigma->0) = -376.19373795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.6894567E+00 (-0.3273258E+00)
number of electron 674.0000009 magnetization 55.1840973
augmentation part 200.8802993 magnetization 39.2229730
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.344239 electrons x Angstroem
Tr[quadrupol] -14407.015587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003467 eV
added-field ion interaction 10.181777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23240E+01 rms(broyden)= 0.23240E+01
rms(prec ) = 0.29708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6009
2.0780 0.5291 0.5291 0.5533 0.1246 0.3822 0.3822 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.83052635
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400281.55876488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.57790192
PAW double counting = 62224.15260469 -60605.78112606
entropy T*S EENTRO = -0.00213923
eigenvalues EBANDS = -2344.57369163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.50032304 eV
energy without entropy = -375.49818381 energy(sigma->0) = -375.49960996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10126
total energy-change (2. order) : 0.1116072E+01 (-0.1288204E+00)
number of electron 674.0000009 magnetization 53.7688031
augmentation part 200.9439995 magnetization 38.0109988
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.397064 electrons x Angstroem
Tr[quadrupol] -14403.642773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004612 eV
added-field ion interaction 11.744211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15188E+01 rms(broyden)= 0.15188E+01
rms(prec ) = 0.17989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6253
2.1161 0.7600 0.7600 0.5762 0.4261 0.4261 0.1246 0.2470 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.39181561
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400214.94281852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.00189676
PAW double counting = 62224.80455772 -60606.49722054
entropy T*S EENTRO = -0.01398751
eigenvalues EBANDS = -2409.98286021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.38425089 eV
energy without entropy = -374.37026337 energy(sigma->0) = -374.37958838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.3386026E+01 (-0.1193017E+00)
number of electron 674.0000009 magnetization 51.7492523
augmentation part 201.0935616 magnetization 35.9959371
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.527773 electrons x Angstroem
Tr[quadrupol] -14397.842697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008149 eV
added-field ion interaction 15.610260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12131E+01 rms(broyden)= 0.12130E+01
rms(prec ) = 0.13209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
2.0845 0.9344 0.9344 0.5410 0.5410 0.3638 0.3638 0.1246 0.2355 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.25432791
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400102.46416661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.69836332
PAW double counting = 62301.25889052 -60683.78537353
entropy T*S EENTRO = -0.00890671
eigenvalues EBANDS = -2525.57777774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.77027703 eV
energy without entropy = -377.76137031 energy(sigma->0) = -377.76730812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.5400382E+01 (-0.1198271E+00)
number of electron 674.0000009 magnetization 48.7739025
augmentation part 201.0087364 magnetization 33.4449330
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.745408 electrons x Angstroem
Tr[quadrupol] -14396.241606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016255 eV
added-field ion interaction 44.287640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12632E+01 rms(broyden)= 0.12631E+01
rms(prec ) = 0.14856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6586
1.8469 1.1913 1.1913 0.6750 0.6750 0.3892 0.3892 0.1246 0.3225 0.2510
0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.92360100
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400067.44803008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.41305219
PAW double counting = 62275.78027030 -60656.97091100
entropy T*S EENTRO = -0.01108349
eigenvalues EBANDS = -2592.71192409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17065936 eV
energy without entropy = -383.15957587 energy(sigma->0) = -383.16696487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.5753627E+01 (-0.2130994E+00)
number of electron 674.0000009 magnetization 46.6602957
augmentation part 200.5584494 magnetization 31.9648361
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.844140 electrons x Angstroem
Tr[quadrupol] -14397.171254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020847 eV
added-field ion interaction 60.228104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92823E+00 rms(broyden)= 0.92820E+00
rms(prec ) = 0.99622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6706
1.8296 1.8296 0.9100 0.6861 0.6861 0.5733 0.3712 0.3712 0.1246 0.2532
0.2263 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.85947425
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400095.17761284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.80537386
PAW double counting = 62161.82104705 -60539.80311671
entropy T*S EENTRO = -0.00392319
eigenvalues EBANDS = -2586.27989459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92428636 eV
energy without entropy = -388.92036317 energy(sigma->0) = -388.92297863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.3075463E+01 (-0.7377370E-01)
number of electron 674.0000009 magnetization 44.6463353
augmentation part 200.4485422 magnetization 30.3209599
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.928810 electrons x Angstroem
Tr[quadrupol] -14397.171932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025238 eV
added-field ion interaction 71.811646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62834E+00 rms(broyden)= 0.62833E+00
rms(prec ) = 0.64601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6713
1.9182 1.9182 0.6613 0.6613 0.8639 0.7410 0.3965 0.3965 0.3737 0.1246
0.2480 0.2378 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.43862381
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400093.74907730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.58722059
PAW double counting = 62143.08977049 -60520.33904093
entropy T*S EENTRO = -0.01060406
eigenvalues EBANDS = -2600.87100758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.99974919 eV
energy without entropy = -391.98914513 energy(sigma->0) = -391.99621450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.2660637E+01 (-0.4538244E-01)
number of electron 674.0000009 magnetization 41.6101268
augmentation part 200.4785102 magnetization 27.9261415
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.987156 electrons x Angstroem
Tr[quadrupol] -14396.079662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028509 eV
added-field ion interaction 76.322769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65251E+00 rms(broyden)= 0.65250E+00
rms(prec ) = 0.71776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
2.1064 2.1064 0.8937 0.8937 0.7070 0.7070 0.6354 0.3924 0.3924 0.1246
0.3093 0.2489 0.2301 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.94647666
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400070.26519444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.64700535
PAW double counting = 62162.37499684 -60540.07381389
entropy T*S EENTRO = -0.01327321
eigenvalues EBANDS = -2629.13094961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.66038649 eV
energy without entropy = -394.64711329 energy(sigma->0) = -394.65596209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) :-0.3195774E+01 (-0.9539626E-01)
number of electron 674.0000009 magnetization 38.3636670
augmentation part 200.5013385 magnetization 25.7529242
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.018760 electrons x Angstroem
Tr[quadrupol] -14395.013355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030364 eV
added-field ion interaction 72.687016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75655E+00 rms(broyden)= 0.75654E+00
rms(prec ) = 0.88083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
2.3066 2.3066 1.0676 1.0676 0.6879 0.6879 0.6259 0.3856 0.3856 0.1246
0.3479 0.2941 0.2422 0.2247 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.30886899
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400054.53942289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.56057282
PAW double counting = 62144.07951765 -60522.01756425
entropy T*S EENTRO = -0.01392156
eigenvalues EBANDS = -2642.08857718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.85616061 eV
energy without entropy = -397.84223905 energy(sigma->0) = -397.85152009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) :-0.2760175E+01 (-0.9820297E-01)
number of electron 674.0000009 magnetization 34.7989217
augmentation part 200.4398665 magnetization 23.3523911
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.992671 electrons x Angstroem
Tr[quadrupol] -14394.628824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028828 eV
added-field ion interaction 56.016744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74348E+00 rms(broyden)= 0.74347E+00
rms(prec ) = 0.87830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
2.5641 2.5641 1.2325 1.2325 0.6624 0.6624 0.5918 0.5918 0.3852 0.3852
0.3339 0.1246 0.2418 0.2349 0.1861 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.64013225
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400060.15980274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.74366089
PAW double counting = 62096.72780393 -60474.52149625
entropy T*S EENTRO = -0.01492276
eigenvalues EBANDS = -2620.88607715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.61633602 eV
energy without entropy = -400.60141327 energy(sigma->0) = -400.61136177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12113
total energy-change (2. order) :-0.3004483E+01 (-0.1032920E+00)
number of electron 674.0000009 magnetization 28.8976391
augmentation part 200.2987229 magnetization 18.8130587
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.872572 electrons x Angstroem
Tr[quadrupol] -14395.871885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022275 eV
added-field ion interaction 49.239531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66075E+00 rms(broyden)= 0.66074E+00
rms(prec ) = 0.78061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8445
4.0213 2.4311 1.3846 1.3846 0.6712 0.6712 0.6636 0.6636 0.3875 0.3875
0.4143 0.1246 0.2910 0.2494 0.2289 0.1862 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.86947318
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400088.22390995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.56670442
PAW double counting = 62011.45998681 -60388.70223276
entropy T*S EENTRO = -0.01829254
eigenvalues EBANDS = -2587.42691427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.62081932 eV
energy without entropy = -403.60252677 energy(sigma->0) = -403.61472180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13003
total energy-change (2. order) :-0.4399451E+01 (-0.2013083E+00)
number of electron 674.0000009 magnetization 26.1983612
augmentation part 200.0625468 magnetization 18.6151464
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.569983 electrons x Angstroem
Tr[quadrupol] -14398.417604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009505 eV
added-field ion interaction 28.763081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66484E+00 rms(broyden)= 0.66483E+00
rms(prec ) = 0.80141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
4.4612 2.4946 1.4184 1.4184 0.6759 0.6759 0.6486 0.6486 0.4708 0.3867
0.3867 0.1246 0.2833 0.2639 0.2242 0.2242 0.1859 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.40579335
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400143.31066307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.27497670
PAW double counting = 61861.75852535 -60238.13700078
entropy T*S EENTRO = -0.02495152
eigenvalues EBANDS = -2513.84131662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.02027079 eV
energy without entropy = -407.99531927 energy(sigma->0) = -408.01195361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11503
total energy-change (2. order) :-0.1524734E+01 (-0.4154330E-01)
number of electron 674.0000009 magnetization 25.4250994
augmentation part 199.9727435 magnetization 19.1006298
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.471278 electrons x Angstroem
Tr[quadrupol] -14400.747845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006498 eV
added-field ion interaction 40.655597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59165E+00 rms(broyden)= 0.59165E+00
rms(prec ) = 0.69329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8037
4.4369 2.4825 1.4139 1.4139 0.6755 0.6755 0.6529 0.6529 0.4766 0.3868
0.3868 0.1246 0.2880 0.2668 0.2311 0.2311 0.1860 0.1952 0.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.30131578
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400172.82590401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.01845666
PAW double counting = 61796.38719484 -60172.48464374
entropy T*S EENTRO = -0.02389250
eigenvalues EBANDS = -2496.77189719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54500436 eV
energy without entropy = -409.52111186 energy(sigma->0) = -409.53704020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.5343827E+00 (-0.5078873E-02)
number of electron 674.0000009 magnetization 25.3746257
augmentation part 199.9604691 magnetization 19.4192683
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.459501 electrons x Angstroem
Tr[quadrupol] -14401.677422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006177 eV
added-field ion interaction 47.865509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55955E+00 rms(broyden)= 0.55955E+00
rms(prec ) = 0.64316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
4.4308 2.4652 1.4054 1.4054 0.5890 0.6769 0.6769 0.6545 0.6545 0.5219
0.3869 0.3869 0.1246 0.2917 0.2917 0.2352 0.2352 0.2047 0.1867 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.51154901
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400181.11157711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52419397
PAW double counting = 61779.88436985 -60155.95185032
entropy T*S EENTRO = -0.02501373
eigenvalues EBANDS = -2495.76542455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07938707 eV
energy without entropy = -410.05437334 energy(sigma->0) = -410.07104916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11135
total energy-change (2. order) :-0.1289040E+00 (-0.1026839E-02)
number of electron 674.0000009 magnetization 25.1918993
augmentation part 199.9580542 magnetization 19.2666633
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.474488 electrons x Angstroem
Tr[quadrupol] -14401.884082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006587 eV
added-field ion interaction 53.673832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55029E+00 rms(broyden)= 0.55029E+00
rms(prec ) = 0.62759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7615
4.4367 2.4653 1.4050 1.4050 0.5207 0.6766 0.6766 0.6577 0.6577 0.5160
0.3870 0.3870 0.1246 0.2922 0.2922 0.2355 0.2355 0.2027 0.1859 0.1859
0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.31946208
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400181.56838423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38968210
PAW double counting = 61778.96880592 -60155.03804921
entropy T*S EENTRO = -0.02537056
eigenvalues EBANDS = -2501.10880294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20829104 eV
energy without entropy = -410.18292048 energy(sigma->0) = -410.19983419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.1338790E+00 (-0.3282816E-03)
number of electron 674.0000009 magnetization 28.0509364
augmentation part 199.9599611 magnetization 22.2330323
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.468420 electrons x Angstroem
Tr[quadrupol] -14401.950776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006419 eV
added-field ion interaction 54.384991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57260E+00 rms(broyden)= 0.57260E+00
rms(prec ) = 0.66207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
4.4210 2.3876 2.3191 1.3529 1.3529 0.6829 0.6829 0.6891 0.6891 0.5866
0.5866 0.3839 0.3839 0.3720 0.1246 0.3155 0.2589 0.2491 0.2299 0.1861
0.1952 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.03078806
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400181.05301819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27119022
PAW double counting = 61775.11526881 -60151.18976823
entropy T*S EENTRO = -0.02418238
eigenvalues EBANDS = -2502.34681412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34217002 eV
energy without entropy = -410.31798765 energy(sigma->0) = -410.33410923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16781
total energy-change (2. order) : 0.1163435E+01 (-0.2899242E-01)
number of electron 674.0000009 magnetization 31.3782872
augmentation part 199.9528294 magnetization 23.7455656
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.589792 electrons x Angstroem
Tr[quadrupol] -14401.414563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010177 eV
added-field ion interaction 47.359993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43548E+00 rms(broyden)= 0.43546E+00
rms(prec ) = 0.45540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
4.7367 4.1540 2.3043 1.3346 1.3346 0.6800 0.6800 0.7461 0.7461 0.6024
0.6024 0.5375 0.3847 0.3847 0.1246 0.3322 0.3322 0.2523 0.2523 0.2293
0.1861 0.1946 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.00203329
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400188.01634763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42313339
PAW double counting = 61847.00715804 -60223.27401867
entropy T*S EENTRO = -0.02360146
eigenvalues EBANDS = -2488.15145748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17873472 eV
energy without entropy = -409.15513326 energy(sigma->0) = -409.17086757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17153
total energy-change (2. order) :-0.4677788E-02 (-0.3393534E-01)
number of electron 674.0000009 magnetization 35.2501249
augmentation part 199.9579191 magnetization 25.9549448
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.798966 electrons x Angstroem
Tr[quadrupol] -14402.191961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018675 eV
added-field ion interaction 83.227062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66840E+00 rms(broyden)= 0.66838E+00
rms(prec ) = 0.84000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9693
5.7347 4.7048 2.3416 1.3484 1.3484 0.7953 0.7953 0.6751 0.6751 0.6199
0.6199 0.5340 0.3853 0.3853 0.3404 0.3404 0.1246 0.2656 0.2487 0.2300
0.1861 0.2142 0.1943 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.86060378
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400189.24431974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85162998
PAW double counting = 61905.77243789 -60282.16604393
entropy T*S EENTRO = -0.01198473
eigenvalues EBANDS = -2523.10010156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.18341251 eV
energy without entropy = -409.17142778 energy(sigma->0) = -409.17941760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16651
total energy-change (2. order) : 0.9722490E+00 (-0.2589317E-01)
number of electron 674.0000009 magnetization 29.8942919
augmentation part 199.9239273 magnetization 19.2475992
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.972887 electrons x Angstroem
Tr[quadrupol] -14402.523927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027691 eV
added-field ion interaction 112.955124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93915E+00 rms(broyden)= 0.93914E+00
rms(prec ) = 0.12240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8863
5.1747 3.6975 2.3229 1.3492 1.3492 0.8033 0.8033 0.6773 0.6773 0.6261
0.6261 0.4038 0.5685 0.3849 0.3849 0.3359 0.3359 0.1246 0.2660 0.2474
0.2344 0.2280 0.1861 0.1944 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1466.57965018
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400188.19389573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.41375473
PAW double counting = 61963.99980233 -60340.55364618
entropy T*S EENTRO = -0.00646869
eigenvalues EBANDS = -2554.30472596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.21116351 eV
energy without entropy = -408.20469482 energy(sigma->0) = -408.20900728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16764
total energy-change (2. order) :-0.6446520E+00 (-0.5535036E-01)
number of electron 674.0000009 magnetization 22.9955931
augmentation part 199.9255858 magnetization 14.2165811
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.739469 electrons x Angstroem
Tr[quadrupol] -14403.460810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015997 eV
added-field ion interaction 88.060864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69360E+00 rms(broyden)= 0.69360E+00
rms(prec ) = 0.87359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
6.1533 2.3064 1.7573 1.7573 1.3855 1.3855 0.8432 0.8432 0.6778 0.6778
0.6533 0.6533 0.5485 0.3855 0.3855 0.4007 0.1246 0.3406 0.3170 0.2520
0.2520 0.2291 0.2221 0.1861 0.1943 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.69708364
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400204.05038331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.38275756
PAW double counting = 61878.86970998 -60255.17572297
entropy T*S EENTRO = -0.01565400
eigenvalues EBANDS = -2513.41797218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85581548 eV
energy without entropy = -408.84016148 energy(sigma->0) = -408.85059748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17625
total energy-change (2. order) :-0.2178486E+01 (-0.1147277E+00)
number of electron 674.0000009 magnetization 13.9032543
augmentation part 199.8732648 magnetization 8.2221903
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.215667 electrons x Angstroem
Tr[quadrupol] -14404.498416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001361 eV
added-field ion interaction 12.813612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57000E+00 rms(broyden)= 0.56996E+00
rms(prec ) = 0.61153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
9.8389 2.2154 1.9673 1.9673 1.4995 1.4995 1.0511 1.0511 0.6812 0.6812
0.6218 0.6218 0.5654 0.5654 0.3848 0.3848 0.1246 0.3357 0.3357 0.2806
0.2463 0.2463 0.2293 0.1945 0.1861 0.1885 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.46446810
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400246.95665934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14218544
PAW double counting = 61777.05540940 -60153.21027826
entropy T*S EENTRO = -0.02837946
eigenvalues EBANDS = -2395.35541345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03430176 eV
energy without entropy = -411.00592231 energy(sigma->0) = -411.02484194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17570
total energy-change (2. order) :-0.1895597E+01 (-0.9813753E-01)
number of electron 674.0000009 magnetization 6.8956965
augmentation part 199.8605748 magnetization 4.6131125
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.285994 electrons x Angstroem
Tr[quadrupol] -14410.447390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002393 eV
added-field ion interaction -11.872220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68511E+00 rms(broyden)= 0.68508E+00
rms(prec ) = 0.78547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
13.4742 2.1121 1.8032 1.8032 1.6587 1.6587 1.0773 1.0773 0.6813 0.6813
0.6031 0.6031 0.5160 0.5160 0.4709 0.3839 0.3839 0.1246 0.3446 0.3180
0.2591 0.2437 0.2437 0.2284 0.1945 0.1861 0.1551 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.77760399
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400326.91432349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57670799
PAW double counting = 61676.67343397 -60052.87583281
entropy T*S EENTRO = -0.00047033
eigenvalues EBANDS = -2291.02138421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92989908 eV
energy without entropy = -412.92942875 energy(sigma->0) = -412.92974230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16803
total energy-change (2. order) :-0.1031880E+01 (-0.3753405E-01)
number of electron 674.0000009 magnetization 5.4367871
augmentation part 199.8681719 magnetization 4.4691758
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.581308 electrons x Angstroem
Tr[quadrupol] -14413.810427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009886 eV
added-field ion interaction -39.741072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57748E+00 rms(broyden)= 0.57746E+00
rms(prec ) = 0.69949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
14.6484 2.0778 1.7189 1.7189 1.7319 1.7319 0.9960 0.9960 0.6828 0.6828
0.6152 0.6152 0.6068 0.4691 0.4691 0.3848 0.3848 0.3626 0.1246 0.3130
0.2755 0.2755 0.2505 0.2400 0.2298 0.1944 0.1861 0.1552 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.90125885
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400370.48835910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59343793
PAW double counting = 61612.25975509 -59988.48699555
entropy T*S EENTRO = 0.00884356
eigenvalues EBANDS = -2219.60408532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96177873 eV
energy without entropy = -413.97062229 energy(sigma->0) = -413.96472659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13601
total energy-change (2. order) :-0.3734025E+00 (-0.3175372E-02)
number of electron 674.0000009 magnetization 5.6724666
augmentation part 199.8704120 magnetization 4.9441413
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.635573 electrons x Angstroem
Tr[quadrupol] -14413.985455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011818 eV
added-field ion interaction -49.139817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48320E+00 rms(broyden)= 0.48320E+00
rms(prec ) = 0.56888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
14.6977 2.0819 1.7458 1.7458 1.7314 1.7314 0.9422 0.9422 0.6792 0.6792
0.5982 0.5982 0.5352 0.5352 0.6046 0.4904 0.3853 0.3853 0.3444 0.3444
0.1246 0.3078 0.2493 0.2493 0.2310 0.2271 0.1861 0.1944 0.1552 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.50058205
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400373.10992478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12957995
PAW double counting = 61607.11981200 -59983.41701854
entropy T*S EENTRO = 0.00634146
eigenvalues EBANDS = -2207.41891913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33518119 eV
energy without entropy = -414.34152265 energy(sigma->0) = -414.33729501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11500
total energy-change (2. order) :-0.3037187E+00 (-0.1048165E-02)
number of electron 674.0000009 magnetization 6.0972192
augmentation part 199.8800527 magnetization 5.3421174
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.607976 electrons x Angstroem
Tr[quadrupol] -14413.613237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010814 eV
added-field ion interaction -50.634100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45260E+00 rms(broyden)= 0.45260E+00
rms(prec ) = 0.53493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
15.2956 1.8715 1.8715 2.0123 1.7583 1.7583 0.9297 0.9297 0.9380 0.9380
0.6756 0.6756 0.5849 0.5849 0.5878 0.5878 0.3849 0.3849 0.3776 0.3423
0.3182 0.1246 0.2626 0.2441 0.2441 0.2288 0.1552 0.1861 0.1942 0.1988
0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.00730236
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400367.80141452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80330729
PAW double counting = 61619.94618602 -59996.35269133
entropy T*S EENTRO = 0.00695416
eigenvalues EBANDS = -2211.10290966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63889987 eV
energy without entropy = -414.64585403 energy(sigma->0) = -414.64121792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14162
total energy-change (2. order) :-0.7497783E+00 (-0.4067732E-02)
number of electron 674.0000009 magnetization 4.7896714
augmentation part 199.8954005 magnetization 3.9347823
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.586898 electrons x Angstroem
Tr[quadrupol] -14413.354786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010077 eV
added-field ion interaction -50.629774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42991E+00 rms(broyden)= 0.42990E+00
rms(prec ) = 0.52291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
17.5938 2.0722 2.0722 1.8401 1.8401 1.5700 1.1811 1.1811 1.0047 1.0047
0.6785 0.6785 0.5981 0.5981 0.5734 0.5734 0.4650 0.3849 0.3849 0.3503
0.1246 0.3185 0.2930 0.2508 0.2508 0.2294 0.2329 0.1944 0.1861 0.1552
0.1799 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.01236591
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400359.85003317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02448635
PAW double counting = 61665.96266991 -60042.83127175
entropy T*S EENTRO = 0.00720459
eigenvalues EBANDS = -2218.56846583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38867817 eV
energy without entropy = -415.39588276 energy(sigma->0) = -415.39107970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15045
total energy-change (2. order) :-0.7596755E+00 (-0.6976448E-02)
number of electron 674.0000009 magnetization 2.8015281
augmentation part 199.9607005 magnetization 2.1444722
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.639317 electrons x Angstroem
Tr[quadrupol] -14413.773277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011958 eV
added-field ion interaction -55.151746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33912E+00 rms(broyden)= 0.33911E+00
rms(prec ) = 0.43219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
19.7842 2.3781 2.3781 1.5853 1.5853 1.4103 1.3028 1.3028 1.0597 1.0597
0.6818 0.6818 0.6672 0.6672 0.5477 0.5477 0.5636 0.3852 0.3852 0.3952
0.1246 0.3280 0.3264 0.2814 0.2491 0.2491 0.2286 0.2286 0.1944 0.1861
0.1552 0.1792 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.48851318
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400350.81611368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03348907
PAW double counting = 61726.55960679 -60104.31326508
entropy T*S EENTRO = 0.00635002
eigenvalues EBANDS = -2221.96129980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14835371 eV
energy without entropy = -416.15470372 energy(sigma->0) = -416.15047038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13499
total energy-change (2. order) :-0.1847926E+00 (-0.3032559E-02)
number of electron 674.0000009 magnetization 1.5850744
augmentation part 200.0212423 magnetization 1.3108424
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.695688 electrons x Angstroem
Tr[quadrupol] -14414.039085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014159 eV
added-field ion interaction -57.938997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24765E+00 rms(broyden)= 0.24765E+00
rms(prec ) = 0.31269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
21.6173 2.6259 2.6259 1.5587 1.5587 1.4206 1.2965 1.2965 1.0848 1.0848
0.6828 0.6828 0.7122 0.7122 0.6106 0.5460 0.5460 0.4635 0.3852 0.3852
0.1246 0.3376 0.3376 0.3100 0.2699 0.2474 0.2474 0.2295 0.2295 0.1944
0.1861 0.1552 0.1793 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.69906029
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400339.68416162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59812550
PAW double counting = 61723.78998824 -60101.81462388
entropy T*S EENTRO = 0.00427308
eigenvalues EBANDS = -2229.78017375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33314635 eV
energy without entropy = -416.33741943 energy(sigma->0) = -416.33457071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12497
total energy-change (2. order) :-0.1982324E+00 (-0.1686414E-02)
number of electron 674.0000009 magnetization 1.2427187
augmentation part 200.0697913 magnetization 1.1939559
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.699579 electrons x Angstroem
Tr[quadrupol] -14413.760936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014318 eV
added-field ion interaction -56.175805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18599E+00 rms(broyden)= 0.18598E+00
rms(prec ) = 0.22441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
22.2599 2.7086 2.7086 1.5697 1.5697 1.4559 1.3428 1.3428 1.0515 1.0515
0.6823 0.6823 0.7135 0.7135 0.5485 0.5485 0.5908 0.4577 0.3851 0.3851
0.3697 0.3697 0.1246 0.3105 0.2716 0.2514 0.2514 0.2409 0.2291 0.2109
0.1944 0.1861 0.1552 0.1790 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.46209391
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400321.15846628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21194296
PAW double counting = 61717.38990352 -60095.53228860
entropy T*S EENTRO = 0.00220531
eigenvalues EBANDS = -2249.76113541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53137879 eV
energy without entropy = -416.53358410 energy(sigma->0) = -416.53211390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10746
total energy-change (2. order) :-0.1390280E+00 (-0.4672895E-03)
number of electron 674.0000009 magnetization 1.2054968
augmentation part 200.0886205 magnetization 1.2172510
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.682910 electrons x Angstroem
Tr[quadrupol] -14413.461722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013644 eV
added-field ion interaction -52.799715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15313E+00 rms(broyden)= 0.15313E+00
rms(prec ) = 0.18096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
22.4574 2.7396 2.7396 1.5768 1.5768 1.4722 1.3700 1.3700 1.0441 1.0441
0.6814 0.6814 0.7212 0.7212 0.5489 0.5489 0.5565 0.4881 0.4881 0.3851
0.3851 0.3593 0.1246 0.3127 0.3127 0.2772 0.2477 0.2477 0.2287 0.2250
0.1944 0.1552 0.1861 0.1819 0.1786 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.83885816
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400308.52344876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99193095
PAW double counting = 61716.79293601 -60094.97696678
entropy T*S EENTRO = 0.00305320
eigenvalues EBANDS = -2265.65113534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67040675 eV
energy without entropy = -416.67345995 energy(sigma->0) = -416.67142448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10381
total energy-change (2. order) :-0.9699329E-01 (-0.2039886E-03)
number of electron 674.0000009 magnetization 1.1882290
augmentation part 200.0976968 magnetization 1.2027423
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.660737 electrons x Angstroem
Tr[quadrupol] -14413.201593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012772 eV
added-field ion interaction -49.114024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13832E+00 rms(broyden)= 0.13832E+00
rms(prec ) = 0.16252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
22.5965 2.8146 2.8146 1.5922 1.5922 1.4590 1.3715 1.3715 1.0998 1.0998
0.6789 0.6789 0.7720 0.7720 0.7047 0.7047 0.5576 0.5576 0.5664 0.3851
0.3851 0.3754 0.3287 0.3287 0.1246 0.2898 0.2597 0.2466 0.2466 0.2294
0.2294 0.1944 0.1861 0.1552 0.1794 0.1690 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.52542017
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400299.21636028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85493810
PAW double counting = 61718.26236630 -60096.46460856
entropy T*S EENTRO = 0.00232768
eigenvalues EBANDS = -2278.58584925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76740004 eV
energy without entropy = -416.76972772 energy(sigma->0) = -416.76817593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11387
total energy-change (2. order) :-0.1157506E+00 (-0.4067686E-03)
number of electron 674.0000009 magnetization 1.3299719
augmentation part 200.1131640 magnetization 1.3350295
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.594395 electrons x Angstroem
Tr[quadrupol] -14412.851386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010336 eV
added-field ion interaction -33.541917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12742E+00 rms(broyden)= 0.12742E+00
rms(prec ) = 0.15468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
22.4703 2.9315 2.9315 1.5908 1.5908 1.3720 1.2523 1.2523 1.2005 1.2005
1.0785 1.0785 0.6814 0.6814 0.6924 0.6924 0.5574 0.5574 0.5414 0.4920
0.3851 0.3851 0.3484 0.3484 0.1246 0.3183 0.2811 0.2568 0.2473 0.2473
0.2279 0.2279 0.1944 0.1861 0.1552 0.1793 0.1688 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.09996312
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400278.61522436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66492574
PAW double counting = 61721.59920285 -60099.83481682
entropy T*S EENTRO = 0.00263569
eigenvalues EBANDS = -2314.65420270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88315068 eV
energy without entropy = -416.88578637 energy(sigma->0) = -416.88402924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11956
total energy-change (2. order) :-0.1226240E+00 (-0.5688117E-03)
number of electron 674.0000009 magnetization 1.5563631
augmentation part 200.1306224 magnetization 1.5054398
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.501767 electrons x Angstroem
Tr[quadrupol] -14411.623399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007366 eV
added-field ion interaction -29.811976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12024E+00 rms(broyden)= 0.12023E+00
rms(prec ) = 0.15282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
22.2316 3.0208 3.0208 1.5880 1.5880 1.5073 1.4612 1.4612 1.2279 1.2279
1.0407 1.0407 0.6817 0.6817 0.7059 0.7059 0.5539 0.5539 0.5884 0.5884
0.3851 0.3851 0.4009 0.1246 0.3461 0.3149 0.3149 0.2840 0.2492 0.2492
0.2440 0.2282 0.2282 0.1944 0.1861 0.1552 0.1793 0.1689 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.83287519
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400251.66535840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45783497
PAW double counting = 61728.80987246 -60107.12444053
entropy T*S EENTRO = 0.00251888
eigenvalues EBANDS = -2345.17344309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00577472 eV
energy without entropy = -417.00829360 energy(sigma->0) = -417.00661435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12272
total energy-change (2. order) :-0.1327480E+00 (-0.6852667E-03)
number of electron 674.0000009 magnetization 1.3442833
augmentation part 200.1474368 magnetization 1.2030399
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.388168 electrons x Angstroem
Tr[quadrupol] -14410.203887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004408 eV
added-field ion interaction -21.904448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11563E+00 rms(broyden)= 0.11563E+00
rms(prec ) = 0.15206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
22.2859 3.0791 3.0791 1.5936 1.5936 1.9106 1.6183 1.6183 1.0891 1.0891
1.1852 1.1852 0.6815 0.6815 0.7268 0.7268 0.6385 0.6385 0.5566 0.5566
0.5478 0.3851 0.3851 0.3574 0.3485 0.1246 0.3105 0.3105 0.2782 0.2485
0.2485 0.2435 0.2281 0.2281 0.1944 0.1861 0.1552 0.1793 0.1688 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.74336044
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400219.94768400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24240871
PAW double counting = 61735.60958951 -60114.01010031
entropy T*S EENTRO = 0.00217471
eigenvalues EBANDS = -2384.63263762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13852277 eV
energy without entropy = -417.14069747 energy(sigma->0) = -417.13924767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12674
total energy-change (2. order) :-0.1308932E+00 (-0.8832896E-03)
number of electron 674.0000009 magnetization 0.9825776
augmentation part 200.1674311 magnetization 0.8343401
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.279777 electrons x Angstroem
Tr[quadrupol] -14408.715288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002290 eV
added-field ion interaction -14.118401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10526E+00 rms(broyden)= 0.10525E+00
rms(prec ) = 0.14129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
22.4286 3.0862 3.0862 2.9849 1.5926 1.5926 1.6446 1.6446 1.1977 1.1977
1.1062 1.1062 0.6813 0.6813 0.7202 0.7202 0.7203 0.7203 0.5576 0.5576
0.5811 0.3851 0.3851 0.4057 0.1246 0.3506 0.3245 0.3245 0.2911 0.2699
0.2485 0.2485 0.2418 0.2282 0.2282 0.1944 0.1861 0.1552 0.1793 0.1688
0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.53152576
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400185.54046692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02446895
PAW double counting = 61733.84353686 -60112.27167647
entropy T*S EENTRO = 0.00206010
eigenvalues EBANDS = -2426.71323003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26941595 eV
energy without entropy = -417.27147604 energy(sigma->0) = -417.27010265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13295
total energy-change (2. order) :-0.1353532E+00 (-0.1370778E-02)
number of electron 674.0000009 magnetization 0.7692533
augmentation part 200.1903054 magnetization 0.6421702
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.145250 electrons x Angstroem
Tr[quadrupol] -14406.852855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000617 eV
added-field ion interaction -4.296157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89286E-01 rms(broyden)= 0.89283E-01
rms(prec ) = 0.12330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
22.5379 5.2508 2.7174 2.7174 1.5908 1.5908 1.6002 1.6002 1.1973 1.1973
1.0987 1.0987 0.6814 0.6814 0.7901 0.7901 0.7143 0.7143 0.5574 0.5574
0.6025 0.5650 0.3851 0.3851 0.1246 0.3644 0.3473 0.3170 0.3170 0.2827
0.2544 0.2477 0.2477 0.2416 0.2280 0.2280 0.1944 0.1861 0.1552 0.1793
0.1688 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35544240
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400141.51707206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78586093
PAW double counting = 61737.17461797 -60115.66502312
entropy T*S EENTRO = 0.00139107
eigenvalues EBANDS = -2480.39435210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40476910 eV
energy without entropy = -417.40616017 energy(sigma->0) = -417.40523279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12163
total energy-change (2. order) :-0.7223709E-01 (-0.6695140E-03)
number of electron 674.0000009 magnetization 0.5706901
augmentation part 200.2004352 magnetization 0.4661219
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.074038 electrons x Angstroem
Tr[quadrupol] -14405.426827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction -1.748070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62825E-01 rms(broyden)= 0.62823E-01
rms(prec ) = 0.84393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
22.6249 6.3073 2.6811 2.6811 1.5898 1.5898 1.5827 1.5827 1.2986 1.2986
1.0662 1.0662 0.9578 0.6814 0.6814 0.7368 0.7368 0.7258 0.7258 0.5563
0.5563 0.5687 0.3851 0.3851 0.4149 0.3502 0.3502 0.1246 0.3100 0.3100
0.2812 0.2481 0.2481 0.2493 0.2400 0.2281 0.2281 0.1944 0.1861 0.1552
0.1793 0.1688 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90398665
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400112.10068028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64991858
PAW double counting = 61747.10647912 -60125.67726410
entropy T*S EENTRO = 0.00132842
eigenvalues EBANDS = -2512.21514038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47700619 eV
energy without entropy = -417.47833461 energy(sigma->0) = -417.47744899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11473
total energy-change (2. order) :-0.7090675E-01 (-0.3990351E-03)
number of electron 674.0000009 magnetization 0.1737442
augmentation part 200.2073134 magnetization 0.1021055
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.032427 electrons x Angstroem
Tr[quadrupol] -14404.436250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -0.765618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52970E-01 rms(broyden)= 0.52969E-01
rms(prec ) = 0.69478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
22.8298 6.9587 2.6450 2.6450 1.9509 1.5876 1.5876 1.4226 1.4226 1.2386
1.2386 1.0721 1.0721 0.8038 0.8038 0.6813 0.6813 0.7101 0.7101 0.5566
0.5566 0.5487 0.5487 0.3851 0.3851 0.3794 0.1246 0.3481 0.3336 0.3209
0.3012 0.2790 0.2485 0.2485 0.2471 0.2388 0.2280 0.2280 0.1944 0.1861
0.1552 0.1793 0.1688 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88656827
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400093.11300675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54367836
PAW double counting = 61756.33427602 -60134.97142019
entropy T*S EENTRO = 0.00111420
eigenvalues EBANDS = -2532.08348865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54791293 eV
energy without entropy = -417.54902713 energy(sigma->0) = -417.54828433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.5608418E-01 (-0.3053354E-03)
number of electron 674.0000009 magnetization -0.2625068
augmentation part 200.2127697 magnetization -0.2534517
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.022807 electrons x Angstroem
Tr[quadrupol] -14403.952306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.606537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45097E-01 rms(broyden)= 0.45097E-01
rms(prec ) = 0.59824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
23.4809 5.3949 2.6793 2.2555 1.5027 1.5027 1.4678 1.3648 1.3648 1.0865
1.0865 0.9748 0.7215 0.7215 0.6782 0.6782 0.5667 0.5667 0.5523 0.4571
0.3946 0.3946 0.1502 0.1502 0.3627 0.3099 0.3099 0.3247 0.2881 0.2837
0.1639 0.1687 0.1799 0.1877 0.1945 0.2245 0.2494 0.2328 0.2427 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04566400
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400084.20677746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46902705
PAW double counting = 61758.30371984 -60136.95213248
entropy T*S EENTRO = 0.00110151
eigenvalues EBANDS = -2541.11896538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60399711 eV
energy without entropy = -417.60509862 energy(sigma->0) = -417.60436428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12196
total energy-change (2. order) :-0.3629330E-01 (-0.5345847E-03)
number of electron 674.0000009 magnetization -0.0779396
augmentation part 200.2042831 magnetization 0.0253205
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.065193 electrons x Angstroem
Tr[quadrupol] -14404.082655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction -1.928247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40215E-01 rms(broyden)= 0.40214E-01
rms(prec ) = 0.49353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
23.2856 6.5755 2.7471 2.0762 1.4767 1.4767 1.4632 1.4632 1.4309 1.0821
1.0821 1.2044 0.7190 0.7190 0.6926 0.6926 0.5736 0.5736 0.5714 0.5714
0.3918 0.3918 0.1505 0.1505 0.3820 0.3491 0.3095 0.3095 0.3155 0.1639
0.1687 0.1799 0.1877 0.1945 0.2846 0.2732 0.2243 0.2326 0.2491 0.2439
0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72384546
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400090.51363048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46271981
PAW double counting = 61755.41669578 -60134.01631335
entropy T*S EENTRO = 0.00137581
eigenvalues EBANDS = -2533.56934924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64029041 eV
energy without entropy = -417.64166622 energy(sigma->0) = -417.64074901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10767
total energy-change (2. order) :-0.2969450E-01 (-0.1083566E-03)
number of electron 674.0000009 magnetization 0.1004710
augmentation part 200.1959354 magnetization 0.1563979
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.045787 electrons x Angstroem
Tr[quadrupol] -14403.497020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -3.130239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27368E-01 rms(broyden)= 0.27367E-01
rms(prec ) = 0.33205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
22.9925 8.0648 2.7481 1.5077 1.5077 1.9015 1.5549 1.5549 1.4858 1.4858
1.0864 1.0864 0.7725 0.7725 0.7594 0.7594 0.5474 0.5474 0.5700 0.5700
0.4321 0.4321 0.3830 0.1622 0.1622 0.3449 0.3449 0.2990 0.2990 0.3145
0.1640 0.1686 0.1808 0.1874 0.1973 0.2836 0.2769 0.2210 0.2533 0.2329
0.2444 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52191650
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400084.91681486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43955619
PAW double counting = 61758.21052484 -60136.79905810
entropy T*S EENTRO = 0.00120708
eigenvalues EBANDS = -2537.98168236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66998490 eV
energy without entropy = -417.67119198 energy(sigma->0) = -417.67038726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.3516392E-01 (-0.1190371E-03)
number of electron 674.0000009 magnetization 0.0727847
augmentation part 200.1883901 magnetization 0.0847109
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.048473 electrons x Angstroem
Tr[quadrupol] -14403.170172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -4.181626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17508E-01 rms(broyden)= 0.17507E-01
rms(prec ) = 0.18547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
23.0426 8.6303 2.7511 1.5002 1.5002 1.6873 1.6873 1.6560 1.5293 1.5293
1.0725 1.0725 0.8148 0.8148 0.7744 0.7744 0.5530 0.5530 0.5717 0.5717
0.4608 0.4608 0.4008 0.3585 0.3585 0.3038 0.3038 0.1639 0.1639 0.3247
0.3075 0.1640 0.1686 0.1808 0.1873 0.1972 0.2847 0.2214 0.2667 0.2518
0.2327 0.2445 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47052179
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400081.91833180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41419939
PAW double counting = 61757.57316604 -60136.12485001
entropy T*S EENTRO = 0.00097075
eigenvalues EBANDS = -2539.97519078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70514882 eV
energy without entropy = -417.70611957 energy(sigma->0) = -417.70547240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.2166884E-01 (-0.2790922E-04)
number of electron 674.0000009 magnetization 0.0203615
augmentation part 200.1893056 magnetization 0.0319042
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.050678 electrons x Angstroem
Tr[quadrupol] -14403.070325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -4.674228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13067E-01 rms(broyden)= 0.13067E-01
rms(prec ) = 0.13855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
23.0519 9.5254 2.7572 1.4996 1.4996 1.7775 1.7775 1.5890 1.5890 1.5533
1.0734 1.0734 0.8934 0.8934 0.7822 0.7822 0.5352 0.5352 0.6502 0.6502
0.5595 0.5595 0.4460 0.1539 0.1539 0.3926 0.3638 0.3638 0.3009 0.3009
0.3089 0.3089 0.1640 0.1686 0.1801 0.1873 0.1955 0.2818 0.2231 0.2654
0.2517 0.2325 0.2436 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97791371
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400080.43132219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39137467
PAW double counting = 61755.23750656 -60133.77148840
entropy T*S EENTRO = 0.00108056
eigenvalues EBANDS = -2540.98624836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72681766 eV
energy without entropy = -417.72789822 energy(sigma->0) = -417.72717784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.3475311E-01 (-0.4255982E-04)
number of electron 674.0000009 magnetization -0.0086854
augmentation part 200.1918599 magnetization 0.0036379
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.052088 electrons x Angstroem
Tr[quadrupol] -14403.085859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -3.405551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11708E-01 rms(broyden)= 0.11708E-01
rms(prec ) = 0.12737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
19.9302 7.6864 2.5508 2.0087 2.0087 1.5483 1.5483 1.4092 1.1333 1.1333
0.8773 0.8773 0.7387 0.7387 0.6678 0.6678 0.5743 0.5743 0.5778 0.5778
0.4303 0.4008 0.3683 0.1483 0.1483 0.3430 0.1637 0.1674 0.1847 0.1969
0.2091 0.2091 0.3114 0.2972 0.2387 0.2457 0.2457 0.2841 0.2640 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24658608
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400079.12043730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35219482
PAW double counting = 61751.81438559 -60130.33655190
entropy T*S EENTRO = 0.00117425
eigenvalues EBANDS = -2543.57328810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76157076 eV
energy without entropy = -417.76274501 energy(sigma->0) = -417.76196218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11004
total energy-change (2. order) :-0.1969271E-01 (-0.2819277E-04)
number of electron 674.0000009 magnetization 0.0902126
augmentation part 200.1924642 magnetization 0.1061191
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.062103 electrons x Angstroem
Tr[quadrupol] -14403.038725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -4.986872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88915E-02 rms(broyden)= 0.88908E-02
rms(prec ) = 0.10118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
19.5439 9.3782 2.5362 2.0514 2.0514 1.5604 1.5604 1.6287 1.1530 1.1530
0.8974 0.8974 0.7448 0.7448 0.5923 0.5923 0.6787 0.6787 0.5646 0.5646
0.5664 0.3930 0.3730 0.3612 0.1466 0.1466 0.3251 0.3072 0.2973 0.1637
0.1673 0.1841 0.1926 0.2104 0.2104 0.2800 0.2629 0.2566 0.2386 0.2478
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.66523182
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400080.14199670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33212465
PAW double counting = 61750.42532752 -60128.94315654
entropy T*S EENTRO = 0.00114513
eigenvalues EBANDS = -2540.97430517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78126347 eV
energy without entropy = -417.78240861 energy(sigma->0) = -417.78164518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.4049827E-01 (-0.5076336E-04)
number of electron 674.0000009 magnetization -0.0265432
augmentation part 200.1903460 magnetization -0.0377844
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.064859 electrons x Angstroem
Tr[quadrupol] -14402.952926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -5.401650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81778E-02 rms(broyden)= 0.81774E-02
rms(prec ) = 0.90335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
19.7523 9.6419 2.4206 2.3081 2.3081 1.7047 1.3272 1.3272 1.2904 1.2904
0.9542 0.9542 1.0192 0.7649 0.7649 0.5897 0.5897 0.6136 0.6136 0.5584
0.5584 0.3920 0.3920 0.1296 0.3776 0.3454 0.1560 0.1631 0.1667 0.1842
0.1926 0.2003 0.3117 0.3073 0.2947 0.2838 0.2140 0.2641 0.2477 0.2467
0.2467 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.25044353
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400079.74829273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29718187
PAW double counting = 61751.48558162 -60130.00433335
entropy T*S EENTRO = 0.00112592
eigenvalues EBANDS = -2540.95783442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82176174 eV
energy without entropy = -417.82288766 energy(sigma->0) = -417.82213705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11473
total energy-change (2. order) :-0.2106076E-01 (-0.3597365E-04)
number of electron 674.0000009 magnetization -0.0116726
augmentation part 200.1936631 magnetization -0.0029387
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.084105 electrons x Angstroem
Tr[quadrupol] -14403.060139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -6.251677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90230E-02 rms(broyden)= 0.90221E-02
rms(prec ) = 0.12897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
19.9667 10.2395 2.5754 2.5754 2.0567 2.0567 1.3393 1.3393 1.3157 1.3157
0.8879 0.8879 0.9866 0.9866 0.7754 0.7754 0.6226 0.6226 0.5841 0.5841
0.5110 0.5110 0.3983 0.3983 0.3580 0.1383 0.3270 0.3082 0.2919 0.2919
0.2914 0.1558 0.1663 0.1638 0.1869 0.1961 0.1961 0.2052 0.2655 0.2487
0.2430 0.2430 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.40033248
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400081.41986098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27404097
PAW double counting = 61748.96090003 -60127.47879302
entropy T*S EENTRO = 0.00114989
eigenvalues EBANDS = -2538.43495766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84282250 eV
energy without entropy = -417.84397239 energy(sigma->0) = -417.84320580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.9925614E-02 (-0.2183854E-04)
number of electron 674.0000009 magnetization 0.0054792
augmentation part 200.1936493 magnetization 0.0079831
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.093832 electrons x Angstroem
Tr[quadrupol] -14403.155336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction -6.694769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29177E-02 rms(broyden)= 0.29166E-02
rms(prec ) = 0.35138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
19.9666 11.2255 2.8010 2.8010 2.0247 2.0247 1.3494 1.3494 1.3017 1.3017
1.2039 1.2039 0.8878 0.8878 0.7741 0.7741 0.6573 0.6573 0.5879 0.5879
0.5089 0.5089 0.5337 0.3946 0.3946 0.1237 0.1358 0.3612 0.1684 0.1639
0.1824 0.1960 0.1960 0.3213 0.3076 0.2133 0.2929 0.2810 0.2810 0.2643
0.2442 0.2442 0.2496 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.95719009
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400083.29426616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26749427
PAW double counting = 61748.77733106 -60127.29865844
entropy T*S EENTRO = 0.00121469
eigenvalues EBANDS = -2536.11741943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85274811 eV
energy without entropy = -417.85396280 energy(sigma->0) = -417.85315301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9238
total energy-change (2. order) :-0.2625869E-02 (-0.9235291E-05)
number of electron 674.0000009 magnetization 0.0362605
augmentation part 200.1927492 magnetization 0.0354836
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.104394 electrons x Angstroem
Tr[quadrupol] -14403.400011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -4.022129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34542E-02 rms(broyden)= 0.34538E-02
rms(prec ) = 0.49585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
12.1040 12.1040 2.6509 2.6509 1.2472 1.2472 1.7817 1.7302 1.2322 1.2322
1.1251 0.7291 0.7291 0.8001 0.8001 0.6010 0.6010 0.6119 0.5069 0.5069
0.1027 0.4039 0.1331 0.3797 0.3479 0.3479 0.1640 0.1687 0.1817 0.2035
0.2035 0.3237 0.3053 0.2795 0.2686 0.2686 0.2543 0.2466 0.2357 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62976873
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400085.12334447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26858717
PAW double counting = 61748.85046971 -60127.37122795
entropy T*S EENTRO = 0.00119984
eigenvalues EBANDS = -2536.96519281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85537398 eV
energy without entropy = -417.85657382 energy(sigma->0) = -417.85577393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7963
total energy-change (2. order) :-0.9070508E-03 (-0.3560371E-05)
number of electron 674.0000009 magnetization 0.0197037
augmentation part 200.1918124 magnetization 0.0129851
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.105758 electrons x Angstroem
Tr[quadrupol] -14403.507639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -2.812531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28795E-02 rms(broyden)= 0.28791E-02
rms(prec ) = 0.31402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
12.2044 12.2044 2.6945 2.6945 1.3645 1.3645 1.7907 1.7415 1.2916 1.2916
1.0701 0.7137 0.7137 0.7998 0.7998 0.6119 0.6119 0.6192 0.5234 0.5234
0.0582 0.4744 0.3876 0.3550 0.3550 0.1521 0.1643 0.1688 0.1825 0.2045
0.2045 0.3244 0.3086 0.2909 0.2735 0.2735 0.2709 0.2544 0.2459 0.2360
0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83935890
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400086.07816416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27064385
PAW double counting = 61749.32400783 -60127.84413568
entropy T*S EENTRO = 0.00121303
eigenvalues EBANDS = -2537.22357061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85628103 eV
energy without entropy = -417.85749407 energy(sigma->0) = -417.85668538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6864
total energy-change (2. order) :-0.3612732E-03 (-0.1435136E-05)
number of electron 674.0000009 magnetization 0.0083984
augmentation part 200.1924003 magnetization 0.0045762
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.107105 electrons x Angstroem
Tr[quadrupol] -14403.572585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction -2.209225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21377E-02 rms(broyden)= 0.21374E-02
rms(prec ) = 0.25744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
12.2650 12.2650 2.7174 2.7174 1.3704 1.3704 1.7628 1.7628 1.6166 1.3342
1.3342 0.7130 0.7130 0.7417 0.7417 0.6465 0.6465 0.5849 0.5849 0.5446
0.5446 0.0753 0.3940 0.3940 0.3504 0.3504 0.1475 0.1643 0.1687 0.1827
0.2005 0.2005 0.3196 0.3111 0.2888 0.2799 0.2270 0.2574 0.2574 0.2362
0.2464 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44265585
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400086.54032718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27019337
PAW double counting = 61748.96459128 -60127.48330908
entropy T*S EENTRO = 0.00121898
eigenvalues EBANDS = -2537.36603133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85664231 eV
energy without entropy = -417.85786128 energy(sigma->0) = -417.85704863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6812
total energy-change (2. order) :-0.3805755E-03 (-0.1139153E-05)
number of electron 674.0000009 magnetization 0.0076769
augmentation part 200.1926504 magnetization 0.0057418
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.108043 electrons x Angstroem
Tr[quadrupol] -14403.606755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -2.228563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10419E-02 rms(broyden)= 0.10415E-02
rms(prec ) = 0.13011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
12.4626 12.4626 2.8972 2.6089 2.1719 1.4622 1.4622 1.7656 1.7656 1.3537
1.3537 0.7201 0.7201 0.7633 0.6693 0.6693 0.7239 0.6267 0.6267 0.4972
0.4972 0.4989 0.1191 0.1191 0.4122 0.3939 0.3520 0.3520 0.1641 0.1687
0.1804 0.1981 0.3187 0.2113 0.3010 0.2867 0.2281 0.2750 0.2577 0.2577
0.2368 0.2530 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42331227
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400086.99964087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26975229
PAW double counting = 61748.44301830 -60126.95775236
entropy T*S EENTRO = 0.00121564
eigenvalues EBANDS = -2536.89129396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85702288 eV
energy without entropy = -417.85823852 energy(sigma->0) = -417.85742809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6395
total energy-change (2. order) :-0.4819829E-03 (-0.9608233E-06)
number of electron 674.0000009 magnetization 0.0024490
augmentation part 200.1926815 magnetization 0.0003771
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.109243 electrons x Angstroem
Tr[quadrupol] -14403.613587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction -2.579264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63624E-03 rms(broyden)= 0.63561E-03
rms(prec ) = 0.75495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
12.6808 12.6808 3.1516 2.4597 2.4597 1.4535 1.4535 1.7555 1.7555 1.3743
1.3743 0.7287 0.7287 0.7428 0.7428 0.7637 0.7301 0.6486 0.6486 0.6185
0.5067 0.5067 0.1195 0.1195 0.3934 0.3934 0.3807 0.3456 0.3456 0.1641
0.1687 0.1803 0.1977 0.3171 0.2116 0.3006 0.2859 0.2284 0.2747 0.2570
0.2570 0.2364 0.2530 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.07260309
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400087.38570016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26967406
PAW double counting = 61748.32013105 -60126.83341161
entropy T*S EENTRO = 0.00121303
eigenvalues EBANDS = -2536.15638013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85750486 eV
energy without entropy = -417.85871790 energy(sigma->0) = -417.85790921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5431
total energy-change (2. order) :-0.3381475E-03 (-0.6480961E-06)
number of electron 674.0000009 magnetization -0.0080913
augmentation part 200.1926670 magnetization -0.0091738
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.110673 electrons x Angstroem
Tr[quadrupol] -14403.628975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction -2.943225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55816E-03 rms(broyden)= 0.55746E-03
rms(prec ) = 0.64582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
11.4669 11.4669 3.4654 2.4007 2.2756 1.7671 1.7671 1.3036 1.3036 1.0390
0.7237 0.7237 0.6943 0.6943 0.7867 0.6494 0.5934 0.5934 0.0709 0.4841
0.4250 0.4250 0.4290 0.1633 0.1786 0.1680 0.2443 0.2443 0.3681 0.3681
0.3388 0.2198 0.2352 0.2458 0.2524 0.2578 0.2758 0.3102 0.2967 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70863280
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400087.90182962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26986316
PAW double counting = 61748.30433332 -60126.81713789
entropy T*S EENTRO = 0.00121428
eigenvalues EBANDS = -2535.27728486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85784301 eV
energy without entropy = -417.85905730 energy(sigma->0) = -417.85824777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6490
total energy-change (2. order) :-0.2597694E-03 (-0.7522973E-06)
number of electron 674.0000009 magnetization -0.0048937
augmentation part 200.1927652 magnetization -0.0038128
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.112252 electrons x Angstroem
Tr[quadrupol] -14403.629488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction -3.655058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54429E-03 rms(broyden)= 0.54358E-03
rms(prec ) = 0.61567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
11.6687 11.6687 3.9642 2.4054 2.4054 1.8357 1.8357 1.2997 1.2997 1.1161
0.7177 0.7177 0.7030 0.7030 0.7973 0.6626 0.5976 0.5976 0.0705 0.5152
0.4334 0.4334 0.4744 0.1634 0.1787 0.1682 0.2447 0.2447 0.3714 0.3714
0.3617 0.2190 0.3141 0.2941 0.2941 0.2948 0.2780 0.2327 0.2478 0.2478
0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99679047
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400088.42077057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26983747
PAW double counting = 61748.23817813 -60126.75060075
entropy T*S EENTRO = 0.00121434
eigenvalues EBANDS = -2534.04711768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85810278 eV
energy without entropy = -417.85931712 energy(sigma->0) = -417.85850756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4395
total energy-change (2. order) :-0.1490162E-03 (-0.3382279E-06)
number of electron 674.0000009 magnetization -0.0034847
augmentation part 200.1926319 magnetization -0.0030760
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.113238 electrons x Angstroem
Tr[quadrupol] -14403.631965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -4.025037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40646E-03 rms(broyden)= 0.40552E-03
rms(prec ) = 0.46853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
11.7704 11.7704 4.1302 2.4408 2.4408 1.8545 1.8545 1.2802 1.2231 1.2231
0.7123 0.7123 0.6994 0.6994 0.7841 0.7841 0.6195 0.5950 0.5950 0.0705
0.4918 0.4320 0.4320 0.3978 0.3690 0.3690 0.1634 0.1676 0.1787 0.2450
0.2450 0.1957 0.3433 0.2228 0.3083 0.3083 0.2960 0.2412 0.2462 0.2660
0.2538 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62680455
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400088.78225740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27035588
PAW double counting = 61748.29364144 -60126.80618318
entropy T*S EENTRO = 0.00121455
eigenvalues EBANDS = -2533.31619344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85825180 eV
energy without entropy = -417.85946634 energy(sigma->0) = -417.85865665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3731
total energy-change (2. order) :-0.7364663E-04 (-0.1245450E-06)
number of electron 674.0000009 magnetization -0.0002430
augmentation part 200.1925684 magnetization -0.0000382
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.114109 electrons x Angstroem
Tr[quadrupol] -14403.629418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -4.396462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38581E-03 rms(broyden)= 0.38482E-03
rms(prec ) = 0.46872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
11.8103 11.8103 4.3217 2.4522 2.4522 2.0085 1.6648 1.6648 1.2132 1.2132
0.7243 0.7243 0.8958 0.8172 0.6923 0.6923 0.6456 0.5895 0.5895 0.0711
0.4221 0.4221 0.4687 0.4687 0.4126 0.3721 0.3721 0.1634 0.1680 0.1775
0.1802 0.2365 0.2365 0.2196 0.3363 0.2410 0.2465 0.2535 0.3123 0.3045
0.2956 0.2693 0.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25537337
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400089.04428989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27064416
PAW double counting = 61748.29118497 -60126.80405582
entropy T*S EENTRO = 0.00121554
eigenvalues EBANDS = -2532.68276357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85832544 eV
energy without entropy = -417.85954098 energy(sigma->0) = -417.85873062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3925
total energy-change (2. order) :-0.4348175E-04 (-0.1104554E-06)
number of electron 674.0000009 magnetization 0.0007684
augmentation part 200.1925055 magnetization 0.0003422
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.114800 electrons x Angstroem
Tr[quadrupol] -14403.626485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction -4.765578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26548E-03 rms(broyden)= 0.26407E-03
rms(prec ) = 0.30883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
12.0004 12.0004 4.4953 2.6956 2.6956 2.0300 1.7224 1.7224 1.2108 1.2108
1.0605 0.7370 0.7370 0.6963 0.6963 0.7993 0.6735 0.6316 0.6316 0.0730
0.5345 0.4342 0.4342 0.4571 0.4047 0.3781 0.3781 0.1632 0.1681 0.1709
0.1786 0.2308 0.2308 0.3550 0.2179 0.3272 0.2404 0.2464 0.2530 0.2659
0.3126 0.2901 0.3005 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88625306
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400089.29297482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27097898
PAW double counting = 61748.30649861 -60126.81979575
entropy T*S EENTRO = 0.00121465
eigenvalues EBANDS = -2532.06490946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85836893 eV
energy without entropy = -417.85958358 energy(sigma->0) = -417.85877381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.3803747E-05 (-0.1019315E-06)
number of electron 674.0000009 magnetization 0.0007684
augmentation part 200.1925055 magnetization 0.0003422
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.115243 electrons x Angstroem
Tr[quadrupol] -14403.601595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction -5.471673 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18015501
Ewald energy TEWEN = 350176.90373249
-Hartree energ DENC = -400089.43519395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27107746
PAW double counting = 61748.29679425 -60126.81038449
entropy T*S EENTRO = 0.00121404
eigenvalues EBANDS = -2531.21640085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85837273 eV
energy without entropy = -417.85958677 energy(sigma->0) = -417.85877741
--------------------------------------------------------------------------------------------------------
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 -73.8450 2 -73.8396 3 -73.8488 4 -73.8323 5 -73.8514
6 -73.8230 7 -73.8416 8 -73.8498 9 -73.8196 10 -73.8383
11 -73.8346 12 -73.8364 13 -73.8247 14 -73.8276 15 -73.8419
16 -73.8340 17 -74.3537 18 -74.3541 19 -74.3618 20 -74.3483
21 -74.3482 22 -74.3530 23 -74.3525 24 -74.3362 25 -74.3595
26 -74.3650 27 -74.3463 28 -74.3333 29 -74.3669 30 -74.3549
31 -74.3278 32 -74.3627 33 -74.3599 34 -74.3293 35 -74.3734
36 -74.3474 37 -74.3340 38 -74.3459 39 -74.3451 40 -74.3395
41 -74.3536 42 -74.3621 43 -74.3648 44 -74.3461 45 -74.3471
46 -74.3514 47 -74.3510 48 -74.3372 49 -73.9724 50 -73.8034
51 -74.0303 52 -73.8172 53 -73.8408 54 -73.8541 55 -73.8377
56 -73.8600 57 -73.8111 58 -73.8294 59 -73.8449 60 -73.8518
61 -73.8650 62 -73.8401 63 -73.8717 64 -73.8587 65 -40.8519
66 -40.6949 67 -39.9868 68 -40.3814 69 -77.4306 70 -76.9150
71 -76.5485 72 -76.5381 73 -94.7898
E-fermi : -0.1872 XC(G=0): -5.1738 alpha+bet : -5.3919
Fermi energy: -0.1871676467
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3596 1.00000
2 -21.9588 1.00000
3 -21.3234 1.00000
4 -20.9415 1.00000
5 -10.4543 1.00000
6 -9.7796 1.00000
7 -9.5879 1.00000
8 -9.1899 1.00000
9 -8.4279 1.00000
10 -7.9485 1.00000
11 -7.9437 1.00000
12 -7.9391 1.00000
13 -7.9378 1.00000
14 -7.9333 1.00000
15 -7.9303 1.00000
16 -7.3311 1.00000
17 -7.2623 1.00000
18 -7.1921 1.00000
19 -7.0118 1.00000
20 -7.0087 1.00000
21 -7.0070 1.00000
22 -6.8760 1.00000
23 -6.8670 1.00000
24 -6.8649 1.00000
25 -6.8645 1.00000
26 -6.8608 1.00000
27 -6.8562 1.00000
28 -6.8511 1.00000
29 -6.8497 1.00000
30 -6.8477 1.00000
31 -6.6053 1.00000
32 -6.5858 1.00000
33 -6.4643 1.00000
34 -6.4060 1.00000
35 -6.4028 1.00000
36 -6.3911 1.00000
37 -6.1214 1.00000
38 -6.1128 1.00000
39 -6.1078 1.00000
40 -6.1069 1.00000
41 -6.1040 1.00000
42 -6.0996 1.00000
43 -6.0983 1.00000
44 -6.0972 1.00000
45 -6.0945 1.00000
46 -6.0902 1.00000
47 -6.0895 1.00000
48 -6.0878 1.00000
49 -6.0845 1.00000
50 -6.0835 1.00000
51 -6.0818 1.00000
52 -6.0116 1.00000
53 -6.0065 1.00000
54 -6.0052 1.00000
55 -5.9462 1.00000
56 -5.9451 1.00000
57 -5.9358 1.00000
58 -5.9307 1.00000
59 -5.9298 1.00000
60 -5.9255 1.00000
61 -5.7840 1.00000
62 -5.7594 1.00000
63 -5.7503 1.00000
64 -5.7468 1.00000
65 -5.7424 1.00000
66 -5.7400 1.00000
67 -5.6335 1.00000
68 -5.6202 1.00000
69 -5.6156 1.00000
70 -5.6122 1.00000
71 -5.6099 1.00000
72 -5.6080 1.00000
73 -5.5183 1.00000
74 -5.2761 1.00000
75 -5.2689 1.00000
76 -5.2685 1.00000
77 -5.2648 1.00000
78 -5.2636 1.00000
79 -5.2592 1.00000
80 -5.1922 1.00000
81 -5.1783 1.00000
82 -5.1754 1.00000
83 -5.1373 1.00000
84 -5.1083 1.00000
85 -5.1059 1.00000
86 -5.1041 1.00000
87 -5.0993 1.00000
88 -5.0754 1.00000
89 -5.0713 1.00000
90 -5.0708 1.00000
91 -5.0650 1.00000
92 -5.0648 1.00000
93 -5.0583 1.00000
94 -5.0539 1.00000
95 -4.7957 1.00000
96 -4.6908 1.00000
97 -4.6637 1.00000
98 -4.6609 1.00000
99 -4.6556 1.00000
100 -4.6478 1.00000
101 -4.6336 1.00000
102 -4.6109 1.00000
103 -4.6070 1.00000
104 -4.6057 1.00000
105 -4.6035 1.00000
106 -4.5994 1.00000
107 -4.5936 1.00000
108 -4.5911 1.00000
109 -4.5900 1.00000
110 -4.5883 1.00000
111 -4.5818 1.00000
112 -4.5741 1.00000
113 -4.5296 1.00000
114 -4.4724 1.00000
115 -4.4633 1.00000
116 -4.4618 1.00000
117 -4.4556 1.00000
118 -4.4542 1.00000
119 -4.3850 1.00000
120 -4.2866 1.00000
121 -4.1868 1.00000
122 -4.1833 1.00000
123 -4.1766 1.00000
124 -4.1730 1.00000
125 -4.1661 1.00000
126 -4.1626 1.00000
127 -4.1585 1.00000
128 -4.1546 1.00000
129 -4.1080 1.00000
130 -4.0892 1.00000
131 -4.0860 1.00000
132 -4.0748 1.00000
133 -4.0443 1.00000
134 -4.0232 1.00000
135 -4.0157 1.00000
136 -4.0092 1.00000
137 -4.0038 1.00000
138 -4.0012 1.00000
139 -3.9683 1.00000
140 -3.8858 1.00000
141 -3.8761 1.00000
142 -3.8694 1.00000
143 -3.8686 1.00000
144 -3.8650 1.00000
145 -3.8508 1.00000
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148 -3.8355 1.00000
149 -3.8205 1.00000
150 -3.7341 1.00000
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152 -3.6450 1.00000
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155 -3.6340 1.00000
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159 -3.5330 1.00000
160 -3.5293 1.00000
161 -3.4012 1.00000
162 -3.3891 1.00000
163 -3.3856 1.00000
164 -3.3835 1.00000
165 -3.3815 1.00000
166 -3.3702 1.00000
167 -3.3125 1.00000
168 -3.3022 1.00000
169 -3.2862 1.00000
170 -3.2846 1.00000
171 -3.2763 1.00000
172 -3.2703 1.00000
173 -3.2675 1.00000
174 -3.2605 1.00000
175 -3.2382 1.00000
176 -3.2289 1.00000
177 -3.2138 1.00000
178 -3.2076 1.00000
179 -3.1979 1.00000
180 -3.1926 1.00000
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182 -3.1886 1.00000
183 -3.1863 1.00000
184 -3.1844 1.00000
185 -3.1815 1.00000
186 -3.1798 1.00000
187 -3.1777 1.00000
188 -3.1733 1.00000
189 -3.1658 1.00000
190 -3.1618 1.00000
191 -3.1583 1.00000
192 -3.1575 1.00000
193 -3.1493 1.00000
194 -3.1441 1.00000
195 -3.1396 1.00000
196 -3.0566 1.00000
197 -3.0529 1.00000
198 -3.0497 1.00000
199 -3.0435 1.00000
200 -3.0414 1.00000
201 -3.0357 1.00000
202 -3.0069 1.00000
203 -2.9946 1.00000
204 -2.9905 1.00000
205 -2.9737 1.00000
206 -2.9640 1.00000
207 -2.9548 1.00000
208 -2.9238 1.00000
209 -2.8898 1.00000
210 -2.8885 1.00000
211 -2.8761 1.00000
212 -2.8685 1.00000
213 -2.8612 1.00000
214 -2.8520 1.00000
215 -2.8491 1.00000
216 -2.8413 1.00000
217 -2.7458 1.00000
218 -2.5246 1.00000
219 -2.4795 1.00000
220 -2.4764 1.00000
221 -2.4741 1.00000
222 -2.4698 1.00000
223 -2.4638 1.00000
224 -2.4619 1.00000
225 -2.4194 1.00000
226 -2.4176 1.00000
227 -2.4139 1.00000
228 -2.4103 1.00000
229 -2.4084 1.00000
230 -2.4005 1.00000
231 -2.3586 1.00000
232 -2.3552 1.00000
233 -2.3506 1.00000
234 -2.2938 1.00000
235 -2.2830 1.00000
236 -2.2706 1.00000
237 -2.2111 1.00000
238 -2.2106 1.00000
239 -2.2065 1.00000
240 -2.1998 1.00000
241 -2.1975 1.00000
242 -2.1860 1.00000
243 -2.1278 1.00000
244 -2.1255 1.00000
245 -2.1207 1.00000
246 -2.1173 1.00000
247 -2.0847 1.00000
248 -2.0185 1.00000
249 -1.8437 1.00000
250 -1.8338 1.00000
251 -1.8327 1.00000
252 -1.8131 1.00000
253 -1.8107 1.00000
254 -1.8077 1.00000
255 -1.7635 1.00000
256 -1.7608 1.00000
257 -1.7590 1.00000
258 -1.7427 1.00000
259 -1.7396 1.00000
260 -1.7364 1.00000
261 -1.7325 1.00000
262 -1.7264 1.00000
263 -1.7026 1.00000
264 -1.7014 1.00000
265 -1.6980 1.00000
266 -1.6964 1.00000
267 -1.6912 1.00000
268 -1.6839 1.00000
269 -1.5419 1.00000
270 -1.5345 1.00000
271 -1.5324 1.00000
272 -1.5165 1.00000
273 -1.5110 1.00000
274 -1.5062 1.00000
275 -1.4787 1.00000
276 -1.4746 1.00000
277 -1.4587 1.00000
278 -1.4520 1.00000
279 -1.4425 1.00000
280 -1.4246 1.00000
281 -1.4096 1.00000
282 -1.4019 1.00000
283 -1.3987 1.00000
284 -1.3951 1.00000
285 -1.3754 1.00000
286 -1.3700 1.00000
287 -1.3471 1.00000
288 -1.2632 1.00000
289 -1.2553 1.00000
290 -1.2475 1.00000
291 -1.2404 1.00000
292 -1.2401 1.00000
293 -1.2335 1.00000
294 -1.2236 1.00000
295 -1.1392 1.00000
296 -1.1335 1.00000
297 -1.1271 1.00000
298 -0.9561 1.00000
299 -0.9516 1.00000
300 -0.9131 1.00000
301 -0.7461 1.00000
302 -0.7372 1.00000
303 -0.7272 1.00000
304 -0.7187 1.00000
305 -0.7149 1.00000
306 -0.7115 1.00000
307 -0.6614 1.00000
308 -0.6591 1.00000
309 -0.6236 1.00000
310 -0.5342 1.00000
311 -0.5257 1.00000
312 -0.5223 1.00000
313 -0.5148 1.00000
314 -0.4917 1.00000
315 -0.4596 1.00000
316 -0.4103 1.00000
317 -0.3970 1.00000
318 -0.3573 1.00001
319 -0.3238 1.00038
320 -0.3218 1.00047
321 -0.3166 1.00077
322 -0.2131 0.87996
323 -0.2128 0.87739
324 -0.1683 0.20435
325 -0.1607 0.11378
326 -0.1559 0.06869
327 -0.1505 0.02883
328 -0.1459 0.00378
329 -0.1428 -0.00914
330 -0.1413 -0.01430
331 -0.1374 -0.02466
332 -0.1353 -0.02856
333 -0.1341 -0.03032
334 -0.1265 -0.03544
335 -0.1146 -0.02972
336 -0.0813 -0.00536
337 -0.0803 -0.00499
338 -0.0791 -0.00459
339 0.0514 -0.00000
340 0.0656 -0.00000
341 0.0692 -0.00000
342 0.0755 -0.00000
343 0.0924 -0.00000
344 0.0951 -0.00000
345 0.0962 -0.00000
346 0.1057 -0.00000
347 0.1130 -0.00000
348 0.1143 -0.00000
349 0.1147 -0.00000
350 0.1190 -0.00000
351 0.1226 -0.00000
352 0.1545 -0.00000
353 0.2246 -0.00000
354 0.3852 -0.00000
355 0.3922 -0.00000
356 0.3987 -0.00000
357 0.4240 -0.00000
358 0.4246 -0.00000
359 0.4260 -0.00000
360 0.5017 -0.00000
361 0.7569 -0.00000
362 0.7661 -0.00000
363 0.7968 -0.00000
364 1.0775 -0.00000
365 1.8785 0.00000
366 1.8803 0.00000
367 1.8831 0.00000
368 1.8849 0.00000
369 1.8855 0.00000
370 1.8869 0.00000
371 2.1341 0.00000
372 2.1490 0.00000
373 2.1698 0.00000
374 2.1832 0.00000
375 2.1979 0.00000
376 2.2084 0.00000
377 2.2124 0.00000
378 2.2181 0.00000
379 2.3495 0.00000
380 2.4001 0.00000
381 2.4061 0.00000
382 2.4135 0.00000
383 2.4173 0.00000
384 2.4318 0.00000
385 2.4532 0.00000
386 2.5480 0.00000
387 2.5533 0.00000
388 2.5708 0.00000
389 2.8889 0.00000
390 2.8932 0.00000
391 2.8999 0.00000
392 3.4819 0.00000
393 3.5081 0.00000
394 3.5195 0.00000
395 3.5273 0.00000
396 3.5652 0.00000
397 3.6089 0.00000
398 4.2558 0.00000
399 4.3418 0.00000
400 4.3929 0.00000
401 4.4882 0.00000
402 4.5002 0.00000
403 4.5966 0.00000
404 4.7724 0.00000
405 5.0899 0.00000
406 5.2673 0.00000
407 5.2870 0.00000
408 5.3361 0.00000
409 5.3595 0.00000
410 5.3890 0.00000
411 5.4413 0.00000
412 5.4507 0.00000
413 5.4919 0.00000
414 5.5282 0.00000
415 5.6972 0.00000
416 5.8314 0.00000
417 5.8709 0.00000
418 5.9057 0.00000
419 5.9239 0.00000
420 5.9795 0.00000
421 6.0322 0.00000
422 6.0492 0.00000
423 6.1405 0.00000
424 6.2909 0.00000
425 6.3336 0.00000
426 6.3925 0.00000
427 6.4207 0.00000
428 6.4329 0.00000
429 6.4814 0.00000
430 6.5631 0.00000
431 6.6882 0.00000
432 6.8103 0.00000
433 6.8525 0.00000
434 6.8967 0.00000
435 6.9613 0.00000
436 7.0116 0.00000
437 7.0940 0.00000
438 7.1178 0.00000
439 7.1442 0.00000
440 7.1757 0.00000
441 7.1927 0.00000
442 7.2261 0.00000
443 7.2889 0.00000
444 7.3516 0.00000
445 7.3807 0.00000
446 7.4430 0.00000
447 7.4743 0.00000
448 7.5094 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3595 1.00000
2 -21.9586 1.00000
3 -21.3233 1.00000
4 -20.9414 1.00000
5 -10.4542 1.00000
6 -9.5884 1.00000
7 -9.5354 1.00000
8 -9.1899 1.00000
9 -8.8556 1.00000
10 -8.2462 1.00000
11 -8.2436 1.00000
12 -8.1878 1.00000
13 -7.5528 1.00000
14 -7.3564 1.00000
15 -7.3542 1.00000
16 -7.2324 1.00000
17 -7.2055 1.00000
18 -7.0635 1.00000
19 -7.0310 1.00000
20 -7.0205 1.00000
21 -7.0170 1.00000
22 -7.0109 1.00000
23 -6.8408 1.00000
24 -6.8377 1.00000
25 -6.7832 1.00000
26 -6.6819 1.00000
27 -6.6796 1.00000
28 -6.6494 1.00000
29 -6.6199 1.00000
30 -6.6126 1.00000
31 -6.6016 1.00000
32 -6.5858 1.00000
33 -6.5281 1.00000
34 -6.5167 1.00000
35 -6.4912 1.00000
36 -6.4442 1.00000
37 -6.3991 1.00000
38 -6.3953 1.00000
39 -6.3773 1.00000
40 -6.2895 1.00000
41 -6.2803 1.00000
42 -6.2769 1.00000
43 -6.2519 1.00000
44 -6.2498 1.00000
45 -6.1481 1.00000
46 -6.1423 1.00000
47 -6.1305 1.00000
48 -6.0980 1.00000
49 -6.0447 1.00000
50 -6.0394 1.00000
51 -5.9669 1.00000
52 -5.9650 1.00000
53 -5.9502 1.00000
54 -5.9408 1.00000
55 -5.9277 1.00000
56 -5.9254 1.00000
57 -5.9083 1.00000
58 -5.9003 1.00000
59 -5.8845 1.00000
60 -5.8828 1.00000
61 -5.8770 1.00000
62 -5.8680 1.00000
63 -5.8600 1.00000
64 -5.8569 1.00000
65 -5.7935 1.00000
66 -5.7907 1.00000
67 -5.7190 1.00000
68 -5.7060 1.00000
69 -5.6578 1.00000
70 -5.6512 1.00000
71 -5.6150 1.00000
72 -5.5724 1.00000
73 -5.5383 1.00000
74 -5.5277 1.00000
75 -5.5238 1.00000
76 -5.4551 1.00000
77 -5.4502 1.00000
78 -5.4384 1.00000
79 -5.3366 1.00000
80 -5.3319 1.00000
81 -5.2273 1.00000
82 -5.2180 1.00000
83 -5.1577 1.00000
84 -5.1506 1.00000
85 -5.1205 1.00000
86 -5.1051 1.00000
87 -5.0947 1.00000
88 -5.0104 1.00000
89 -5.0051 1.00000
90 -4.9870 1.00000
91 -4.9798 1.00000
92 -4.9539 1.00000
93 -4.9331 1.00000
94 -4.9226 1.00000
95 -4.9115 1.00000
96 -4.8768 1.00000
97 -4.8253 1.00000
98 -4.8135 1.00000
99 -4.7870 1.00000
100 -4.7545 1.00000
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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) -37.63229
E6 (eV) : -19.8907
E8 (eV) : -17.7416
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65222 1353.65222 1353.65222
Ewald 385886.07089385110.93195************ -284.51734 145.43801 156.15880
Hartree396081.48205395456.41248************ -146.24811 117.94604 169.96256
E(xc) -2990.22796 -2990.73332 -3010.15100 -0.53911 0.09580 -0.16484
Local ************************800075.06771 406.35577 -258.99760 -329.36135
n-local 306.65311 307.03183 240.99583 -0.50353 -0.58171 -0.35366
augment 3336.16551 3335.98718 3452.10562 0.91475 -0.44205 -0.02403
Kinetic 9847.11574 9851.52001 10182.00694 24.46160 -4.07920 3.93360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60970 -39.54527 -26.57643 0.00752 -0.01320 -0.03628
-------------------------------------------------------------------------------------
Total -67.22267 -67.19378 -1.53332 -0.06845 -0.63392 0.11479
in kB -34.82517 -34.81021 -0.79435 -0.03546 -0.32841 0.05947
external pressure = -23.48 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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5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.730E+00 -.499E+01 0.107E+04 0.733E+00 0.494E+01 -.107E+04 0.357E-02 0.479E-01 -.382E+00 -.591E-03 0.279E-02 -.890E-02
0.193E+01 -.626E+00 0.106E+04 -.195E+01 0.607E+00 -.106E+04 0.136E-01 0.180E-01 -.275E+00 -.261E-02 0.956E-03 -.880E-02
0.239E+01 -.312E+01 0.106E+04 -.241E+01 0.307E+01 -.106E+04 0.291E-01 0.454E-01 -.323E+00 -.316E-02 0.177E-02 -.961E-02
-.340E+01 0.261E+01 0.106E+04 0.337E+01 -.260E+01 -.106E+04 0.331E-01 -.156E-01 -.423E+00 0.260E-02 -.142E-02 -.986E-02
-.107E+00 0.117E+01 0.106E+04 0.849E-01 -.116E+01 -.106E+04 0.274E-01 -.575E-02 -.362E+00 0.629E-03 -.187E-02 -.102E-01
-.679E+00 0.473E+01 0.106E+04 0.605E+00 -.473E+01 -.106E+04 0.666E-01 0.688E-02 -.327E+00 0.113E-02 -.317E-02 -.970E-02
-.298E+00 -.196E+01 0.106E+04 0.309E+00 0.198E+01 -.106E+04 -.916E-02 -.191E-01 -.324E+00 -.104E-02 0.132E-02 -.944E-02
0.642E+01 0.152E+02 -.758E+03 -.654E+01 -.151E+02 0.758E+03 0.111E+00 -.782E-01 0.710E-01 -.167E-02 -.716E-03 -.918E-02
0.124E+02 -.101E+02 -.761E+03 -.124E+02 0.101E+02 0.760E+03 0.999E-02 0.719E-01 0.237E+00 -.258E-02 0.110E-02 -.101E-01
0.152E+02 0.988E+01 -.802E+03 -.149E+02 -.972E+01 0.803E+03 -.287E+00 -.151E+00 -.669E-01 -.228E-02 -.233E-03 -.104E-01
0.533E+01 -.529E+01 -.778E+03 -.534E+01 0.528E+01 0.777E+03 0.252E-02 0.161E-01 0.385E+00 0.413E-03 -.253E-03 -.117E-01
-.109E+01 0.149E+02 -.774E+03 0.112E+01 -.149E+02 0.774E+03 -.303E-01 -.907E-02 0.414E+00 0.464E-03 -.217E-02 -.109E-01
-.148E+01 -.202E+01 -.784E+03 0.150E+01 0.203E+01 0.784E+03 -.231E-01 -.467E-03 0.426E+00 0.899E-03 -.194E-03 -.113E-01
0.375E+01 0.103E+02 -.783E+03 -.377E+01 -.103E+02 0.783E+03 0.180E-01 0.365E-01 0.382E+00 -.155E-02 -.789E-03 -.103E-01
0.586E+01 -.606E+01 -.772E+03 -.582E+01 0.608E+01 0.772E+03 -.393E-01 -.142E-01 0.486E+00 -.190E-03 -.504E-03 -.116E-01
-.124E+02 -.837E+01 -.766E+03 0.124E+02 0.834E+01 0.766E+03 0.172E-02 0.386E-01 0.372E+00 0.251E-02 0.103E-03 -.102E-01
-.138E+02 0.113E+02 -.743E+03 0.138E+02 -.113E+02 0.742E+03 -.386E-02 0.965E-01 0.422E+00 0.218E-02 -.125E-02 -.960E-02
-.573E+01 -.133E+02 -.729E+03 0.574E+01 0.134E+02 0.729E+03 -.157E-01 -.354E-01 0.328E+00 -.319E-03 0.131E-02 -.854E-02
-.506E+01 0.456E+01 -.775E+03 0.510E+01 -.463E+01 0.775E+03 -.506E-01 0.790E-01 0.479E+00 0.177E-02 -.570E-03 -.110E-01
-.615E+01 -.106E+02 -.772E+03 0.613E+01 0.106E+02 0.771E+03 0.177E-01 -.224E-01 0.450E+00 0.331E-03 0.208E-02 -.965E-02
0.929E+00 0.994E+00 -.784E+03 -.948E+00 -.953E+00 0.784E+03 0.141E-01 -.398E-01 0.418E+00 -.174E-03 0.946E-03 -.104E-01
0.167E+01 -.151E+02 -.756E+03 -.173E+01 0.152E+02 0.755E+03 0.589E-01 -.643E-01 0.544E+00 -.105E-02 0.169E-02 -.992E-02
-.341E+01 0.512E+01 -.781E+03 0.342E+01 -.512E+01 0.781E+03 -.138E-01 0.435E-02 0.364E+00 0.126E-02 -.555E-03 -.108E-01
-.214E+02 0.294E+02 -.238E+04 0.215E+02 -.297E+02 0.238E+04 -.906E-01 0.285E+00 0.233E+01 0.935E-04 0.197E-03 -.422E-02
0.129E+02 0.741E+02 -.258E+04 -.129E+02 -.745E+02 0.258E+04 -.516E-01 0.366E+00 0.993E+00 -.856E-03 -.655E-03 -.462E-02
0.635E+02 0.411E+02 -.248E+04 -.641E+02 -.415E+02 0.247E+04 0.533E+00 0.397E+00 0.237E+01 -.130E-02 0.141E-03 -.467E-02
-.278E+02 0.607E+02 -.259E+04 0.278E+02 -.608E+02 0.259E+04 -.362E-01 0.110E+00 0.609E+00 0.126E-02 -.778E-03 -.463E-02
0.119E+02 -.850E+02 -.250E+04 -.118E+02 0.856E+02 0.250E+04 -.106E+00 -.524E+00 0.852E+00 -.688E-03 0.106E-02 -.463E-02
0.533E+01 -.214E+02 -.262E+04 -.535E+01 0.215E+02 0.262E+04 0.210E-01 -.229E-01 0.878E+00 0.375E-03 0.159E-03 -.524E-02
0.450E+02 -.468E+02 -.258E+04 -.452E+02 0.470E+02 0.258E+04 0.156E+00 -.266E+00 0.740E+00 -.369E-04 0.145E-03 -.569E-02
0.310E+01 0.946E+01 -.263E+04 -.311E+01 -.950E+01 0.263E+04 0.564E-02 0.430E-01 0.941E+00 0.575E-03 -.621E-03 -.529E-02
0.261E+02 0.362E+02 -.263E+04 -.262E+02 -.364E+02 0.263E+04 0.944E-01 0.247E+00 0.107E+01 -.106E-02 -.310E-03 -.557E-02
0.274E+02 0.971E+01 -.261E+04 -.276E+02 -.973E+01 0.261E+04 0.263E+00 0.180E-01 0.105E+01 -.661E-04 -.480E-03 -.582E-02
-.114E+02 0.196E+02 -.263E+04 0.114E+02 -.197E+02 0.263E+04 -.635E-02 0.173E-01 0.917E+00 0.656E-03 -.347E-03 -.575E-02
-.607E+02 0.129E+02 -.256E+04 0.609E+02 -.129E+02 0.256E+04 -.240E+00 0.187E-01 0.659E+00 0.131E-02 -.587E-03 -.484E-02
-.667E+01 -.352E+01 -.263E+04 0.669E+01 0.352E+01 0.263E+04 -.216E-01 0.293E-02 0.943E+00 -.677E-03 0.351E-03 -.525E-02
-.430E+02 -.665E+02 -.255E+04 0.432E+02 0.665E+02 0.255E+04 -.138E+00 -.614E-01 0.337E+00 0.528E-04 0.890E-03 -.438E-02
-.156E+01 -.348E+02 -.262E+04 0.161E+01 0.348E+02 0.262E+04 -.578E-01 -.225E-01 0.917E+00 -.269E-03 0.104E-02 -.518E-02
-.156E+02 -.251E+02 -.262E+04 0.156E+02 0.251E+02 0.262E+04 0.162E-01 0.569E-02 0.943E+00 0.681E-03 -.218E-03 -.529E-02
-.599E+02 0.773E+02 -.284E+03 0.650E+02 -.836E+02 0.283E+03 -.510E+01 0.624E+01 0.131E+01 0.557E-04 -.663E-04 0.150E-04
-.491E+02 -.762E+02 -.275E+03 0.529E+02 0.829E+02 0.273E+03 -.386E+01 -.660E+01 0.222E+01 0.289E-04 0.709E-04 -.125E-04
-.455E+02 0.872E+01 -.310E+03 0.534E+02 -.949E+01 0.310E+03 -.779E+01 0.733E+00 -.713E+00 -.410E-04 -.685E-05 0.473E-04
0.348E+02 -.884E+02 -.313E+03 -.367E+02 0.962E+02 0.313E+03 0.188E+01 -.793E+01 -.166E+00 -.978E-04 0.839E-04 0.761E-04
0.804E+00 0.344E+02 -.175E+04 -.385E+02 -.360E+02 0.177E+04 0.377E+02 0.158E+01 -.157E+02 -.380E-04 0.902E-04 -.170E-03
0.148E+03 0.435E+02 -.187E+04 -.176E+03 -.773E+02 0.188E+04 0.279E+02 0.337E+02 -.412E+01 -.689E-03 -.142E-03 0.368E-03
-.309E+03 0.345E+02 -.145E+04 0.358E+03 -.358E+02 0.144E+04 -.491E+02 0.132E+01 0.860E+01 0.129E-02 -.250E-04 0.271E-02
0.151E+03 -.245E+03 -.146E+04 -.177E+03 0.287E+03 0.146E+04 0.263E+02 -.421E+02 -.247E+01 -.564E-03 0.121E-02 0.307E-02
0.884E+02 0.205E+03 -.151E+04 -.921E+02 -.212E+03 0.151E+04 0.346E+01 0.693E+01 -.201E+01 0.652E-04 -.160E-03 0.303E-02
-----------------------------------------------------------------------------------------------
-.316E+02 0.560E+01 0.137E+02 -.142E-12 0.114E-12 -.523E-11 0.316E+02 -.560E+01 -.133E+02 0.370E-04 0.101E-02 -.421E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04845 6.38608 29.05012 0.001273 -0.000470 -0.024218
9.66385 8.78440 29.04693 0.001081 -0.002122 -0.018965
8.27933 6.38664 29.04864 -0.000927 -0.001444 -0.034915
6.89191 8.78727 29.04258 -0.000086 -0.001586 -0.030344
12.43589 3.98432 0.00705 0.000129 -0.001745 -0.020875
11.05000 1.58592 29.04956 -0.002587 -0.002226 -0.028148
9.66485 3.98383 29.04630 -0.000085 -0.002507 -0.029919
2.73558 1.58630 0.00939 -0.001069 -0.001477 -0.021857
15.20538 8.78747 29.04253 0.001926 0.002646 -0.026291
13.81930 6.38515 29.05208 0.000253 0.002968 -0.024215
12.43490 8.78509 29.04582 0.000759 -0.001233 -0.026424
5.50500 6.38628 29.04717 0.003174 -0.000174 -0.029900
8.27881 1.58258 29.04813 0.003906 -0.000860 -0.029591
6.89167 3.98314 29.04682 0.002962 -0.000158 -0.023723
5.50496 1.58298 0.00505 0.003721 -0.002775 -0.023645
4.11827 3.98331 0.00707 0.002203 -0.000802 -0.028869
12.43586 7.18211 2.28973 0.000038 -0.000806 0.033050
11.05286 4.78362 2.29114 0.002681 0.005187 0.023905
9.66595 7.18319 2.29263 0.001109 0.003759 0.025282
13.82611 4.78153 2.30629 0.010672 -0.002885 0.046258
11.04964 9.58307 2.29111 -0.003852 0.001839 0.031837
4.12385 2.38767 2.31356 -0.003818 0.010771 0.035996
8.28235 9.58635 2.28811 0.003911 0.002867 0.028904
12.44905 2.38917 2.30637 0.010524 0.007892 0.037088
8.27992 4.78195 2.28102 0.005805 0.008777 0.018136
6.89391 7.18603 2.28044 0.005820 0.003744 0.022333
5.50650 4.78263 2.28983 -0.011830 -0.000325 0.037768
15.20704 7.18185 2.28258 0.003072 -0.006464 0.032835
9.66829 2.38386 2.28936 0.004599 -0.002658 0.023063
13.82168 9.58639 2.28810 0.006107 0.005694 0.021422
6.88808 2.38465 2.29004 -0.005624 0.004607 0.026961
16.59669 9.59075 2.28208 0.000561 0.004059 0.024042
5.49825 3.18648 4.56596 -0.009757 -0.000124 -0.028310
4.12305 5.58247 4.55964 0.000165 0.006424 -0.016621
2.75262 3.19050 4.60186 0.005834 0.009202 -0.004356
12.43490 5.58025 4.55602 0.001082 0.004182 -0.003748
6.89394 0.78367 4.55042 0.004399 0.007833 -0.010916
11.05385 7.98170 4.55041 0.002887 0.009208 -0.010253
4.12025 0.77775 4.55948 0.000303 0.007999 -0.005080
13.82639 7.98783 4.53972 0.002115 0.004202 -0.005161
9.66786 5.57604 4.54852 0.003262 0.009492 -0.019818
8.28372 3.17435 4.53317 -0.004199 0.013750 -0.002051
6.90011 5.59013 4.52833 -0.003510 -0.000947 -0.000182
11.06047 3.17680 4.54980 -0.005818 0.009495 -0.006452
8.27856 7.98778 4.54259 0.002745 0.005833 -0.012582
1.35466 0.78834 4.55197 -0.004930 0.002329 -0.010108
5.50659 7.99613 4.52701 -0.001653 -0.001484 -0.004363
9.66952 0.78464 4.55082 -0.000777 0.005159 -0.011962
6.89463 3.97997 6.78083 0.004318 0.003731 -0.036240
5.50631 1.56169 6.85187 0.000584 0.015848 -0.007532
4.09415 3.99136 6.91707 0.014505 -0.003378 -0.004592
8.28182 1.57298 6.85652 -0.003795 0.023933 -0.008926
5.51788 6.41236 6.80810 0.000383 -0.001630 0.011520
15.20973 8.78729 6.84783 -0.003192 0.008137 -0.013339
13.80772 6.40326 6.83827 -0.002119 0.003718 -0.000729
12.43656 8.78105 6.85169 0.001834 0.010747 -0.009686
2.72985 1.56485 6.86962 -0.006426 0.003203 -0.010642
12.41573 3.98234 6.86642 -0.003556 0.006648 -0.012911
11.05114 1.57760 6.85770 -0.011827 0.010303 -0.012849
9.67470 3.97811 6.84398 -0.030809 0.016497 0.004947
9.66635 8.77725 6.85526 -0.003652 0.005279 -0.015385
8.29273 6.39022 6.84329 -0.021278 -0.015771 0.011617
6.89728 8.78393 6.84505 -0.005746 0.000423 -0.013665
11.04861 6.38200 6.85658 -0.006866 0.011116 -0.015298
7.72541 3.50611 9.24317 0.018544 -0.096032 -0.071542
7.59451 5.04891 9.12732 0.007446 0.046885 -0.008623
5.30036 4.35733 9.32460 0.037418 -0.036681 0.033505
4.11750 5.37954 9.25501 -0.035721 -0.059764 -0.010549
7.09823 4.24279 9.40593 -0.024813 -0.041559 0.084723
4.31563 4.41889 9.23697 -0.067812 -0.123447 -0.101570
8.73178 4.30341 11.75096 0.194790 0.104031 0.157018
6.58272 5.55033 12.06349 0.151078 -0.036801 0.045583
7.30702 4.29433 12.00575 -0.241841 0.019915 0.110146
-----------------------------------------------------------------------------------
total drift: 0.000190 0.000601 -0.004710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4906639462 eV
energy without entropy= -455.4918779887 energy(sigma->0) = -455.49106863
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.204 7.792
5 0.376 0.215 7.201 7.792
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.215 7.201 7.792
9 0.374 0.213 7.205 7.792
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.203 7.791
13 0.375 0.214 7.204 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.376 0.214 7.202 7.792
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.198 7.836
19 0.366 0.273 7.197 7.836
20 0.365 0.273 7.198 7.835
21 0.365 0.273 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.837
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.200 7.837
29 0.366 0.274 7.195 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.200 7.838
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.195 7.835
34 0.365 0.272 7.199 7.835
35 0.366 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.271 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.837
43 0.367 0.275 7.197 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.838
48 0.365 0.272 7.199 7.837
49 0.370 0.226 7.212 7.807
50 0.374 0.212 7.211 7.796
51 0.352 0.226 7.183 7.761
52 0.375 0.215 7.207 7.797
53 0.377 0.217 7.215 7.809
54 0.376 0.216 7.201 7.793
55 0.377 0.216 7.209 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.205 7.800
61 0.377 0.216 7.199 7.792
62 0.379 0.218 7.208 7.805
63 0.377 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.157 0.630 0.351 2.138
66 1.149 0.629 0.347 2.125
67 1.149 0.674 0.343 2.166
68 1.166 0.623 0.348 2.137
69 0.147 0.641 0.000 0.789
70 0.148 0.638 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.155 0.623 0.000 0.778
73 0.521 0.696 0.112 1.329
--------------------------------------------------
tot 29.43 21.40 462.33 513.16
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): 6232.988
User time (sec): 5011.004
System time (sec): 1221.984
Elapsed time (sec): 6238.128
Maximum memory used (kb): 216612.
Average memory used (kb): N/A
Minor page faults: 139449
Major page faults: 0
Voluntary context switches: 3800