./iterations/neb1_max1_image05_iter4_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 10:37:27
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 2.79
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 2.79 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 8 2.77 9 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 2.78 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 17 2.77 41 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 38 2.77 19 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77
39 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 2.77
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 32 2.77 46 2.77 26 2.77 19 2.77 22 2.77
39 2.77 8 2.78 2 2.79 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 2.78 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 2.78
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 17 2.78 28 2.78
32 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 51 2.79 20 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 33 2.78
21 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 48 2.76 49 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 39 2.76 23 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 59 2.77 61 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 59 2.77 61 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 0.98 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 0.98
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 0.448 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)
0.663976310 0.665111130 0.999926760
0.414198090 0.914896490 0.999815830
0.414182970 0.665170130 0.999878180
0.164029090 0.915195630 0.999668570
0.914190330 0.414968720 0.000247630
0.914086110 0.165175560 0.999908270
0.664277860 0.414917540 0.999796290
0.164133660 0.165214580 0.000328180
0.913865690 0.915213660 0.999665850
0.913948290 0.665011190 0.999994370
0.664101540 0.914968360 0.999779350
0.163965390 0.665131780 0.999826410
0.664305240 0.164826800 0.999859520
0.414181850 0.414844080 0.999813050
0.414092690 0.164869300 0.000179320
0.164022160 0.414862190 0.000249990
0.747663300 0.748017860 0.078805630
0.747823830 0.498211060 0.078856010
0.497771560 0.748127390 0.078907090
0.998061560 0.497998620 0.079372510
0.497604600 0.998075610 0.078853390
0.247625290 0.248668850 0.079624820
0.247828930 0.998417340 0.078750810
0.998441980 0.248827620 0.079377360
0.497799570 0.498034890 0.078509080
0.247592810 0.748423050 0.078488280
0.247619050 0.498112010 0.078807900
0.997624480 0.747994360 0.078559480
0.747903710 0.248282070 0.078795030
0.747455070 0.998419270 0.078751940
0.497105720 0.248358800 0.078817710
0.997527510 0.998873900 0.078544260
0.329992720 0.331872680 0.157169220
0.081180300 0.581410650 0.156949720
0.082131680 0.332284860 0.158399790
0.830994790 0.581180510 0.156821690
0.581000430 0.081614280 0.156630430
0.581374440 0.831288220 0.156630060
0.331134200 0.080997400 0.156941080
0.831126810 0.831929940 0.156261200
0.581636330 0.580739290 0.156567010
0.581865930 0.330600090 0.156034700
0.331261540 0.582213450 0.155867760
0.832190850 0.330858420 0.156608140
0.330734450 0.831923590 0.156361570
0.081136800 0.082104160 0.156683790
0.080278240 0.832798040 0.155823530
0.831299900 0.081717180 0.156644710
0.414614450 0.414511680 0.233408180
0.415331540 0.162639340 0.235846340
0.161419960 0.415702790 0.238090630
0.665089340 0.163810100 0.236006990
0.163769630 0.667848720 0.234336240
0.914272150 0.915190810 0.235708520
0.911962460 0.666897290 0.235377070
0.664464540 0.914540330 0.235840840
0.164738740 0.162976560 0.236457930
0.912479690 0.414756840 0.236348110
0.914631170 0.164300980 0.236048050
0.665487590 0.414309910 0.235572490
0.414800340 0.914147350 0.235964720
0.415212130 0.665551950 0.235547760
0.164691420 0.914845690 0.235613070
0.664211730 0.664678350 0.236010090
0.514145470 0.365241430 0.318173460
0.422076740 0.525735210 0.314179050
0.251111050 0.453830900 0.320950330
0.091292600 0.560230680 0.318564360
0.419324180 0.441963760 0.323732930
0.159117190 0.460374020 0.317962590
0.563307520 0.448113200 0.404450320
0.304868790 0.577808570 0.415223630
0.435398100 0.447560350 0.413214420
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)
0.66397631 0.66511113 0.99992676
0.41419809 0.91489649 0.99981583
0.41418297 0.66517013 0.99987818
0.16402909 0.91519563 0.99966857
0.91419033 0.41496872 0.00024763
0.91408611 0.16517556 0.99990827
0.66427786 0.41491754 0.99979629
0.16413366 0.16521458 0.00032818
0.91386569 0.91521366 0.99966585
0.91394829 0.66501119 0.99999437
0.66410154 0.91496836 0.99977935
0.16396539 0.66513178 0.99982641
0.66430524 0.16482680 0.99985952
0.41418185 0.41484408 0.99981305
0.41409269 0.16486930 0.00017932
0.16402216 0.41486219 0.00024999
0.74766330 0.74801786 0.07880563
0.74782383 0.49821106 0.07885601
0.49777156 0.74812739 0.07890709
0.99806156 0.49799862 0.07937251
0.49760460 0.99807561 0.07885339
0.24762529 0.24866885 0.07962482
0.24782893 0.99841734 0.07875081
0.99844198 0.24882762 0.07937736
0.49779957 0.49803489 0.07850908
0.24759281 0.74842305 0.07848828
0.24761905 0.49811201 0.07880790
0.99762448 0.74799436 0.07855948
0.74790371 0.24828207 0.07879503
0.74745507 0.99841927 0.07875194
0.49710572 0.24835880 0.07881771
0.99752751 0.99887390 0.07854426
0.32999272 0.33187268 0.15716922
0.08118030 0.58141065 0.15694972
0.08213168 0.33228486 0.15839979
0.83099479 0.58118051 0.15682169
0.58100043 0.08161428 0.15663043
0.58137444 0.83128822 0.15663006
0.33113420 0.08099740 0.15694108
0.83112681 0.83192994 0.15626120
0.58163633 0.58073929 0.15656701
0.58186593 0.33060009 0.15603470
0.33126154 0.58221345 0.15586776
0.83219085 0.33085842 0.15660814
0.33073445 0.83192359 0.15636157
0.08113680 0.08210416 0.15668379
0.08027824 0.83279804 0.15582353
0.83129990 0.08171718 0.15664471
0.41461445 0.41451168 0.23340818
0.41533154 0.16263934 0.23584634
0.16141996 0.41570279 0.23809063
0.66508934 0.16381010 0.23600699
0.16376963 0.66784872 0.23433624
0.91427215 0.91519081 0.23570852
0.91196246 0.66689729 0.23537707
0.66446454 0.91454033 0.23584084
0.16473874 0.16297656 0.23645793
0.91247969 0.41475684 0.23634811
0.91463117 0.16430098 0.23604805
0.66548759 0.41430991 0.23557249
0.41480034 0.91414735 0.23596472
0.41521213 0.66555195 0.23554776
0.16469142 0.91484569 0.23561307
0.66421173 0.66467835 0.23601009
0.51414547 0.36524143 0.31817346
0.42207674 0.52573521 0.31417905
0.25111105 0.45383090 0.32095033
0.09129260 0.56023068 0.31856436
0.41932418 0.44196376 0.32373293
0.15911719 0.46037402 0.31796259
0.56330752 0.44811320 0.40445032
0.30486879 0.57780857 0.41522363
0.43539810 0.44756035 0.41321442
position of ions in cartesian coordinates (Angst):
11.04844888 6.38608902 29.05028281
9.66385540 8.78441236 29.04706003
8.27934224 6.38665551 29.04887145
6.89191506 8.78728457 29.04278177
12.43589474 3.98433746 0.00719425
11.05002344 1.58593923 29.04974563
9.66485654 3.98384605 29.04649234
2.73559215 1.58631388 0.00953442
15.20537818 8.78745768 29.04270275
13.81930914 6.38512945 29.05224704
12.43490829 8.78510243 29.04600020
5.50499243 6.38628730 29.04736740
8.27879465 1.58259059 29.04832933
6.89165994 3.98314072 29.04697926
5.50494880 1.58299866 0.00520968
4.11826494 3.98331460 0.00726281
12.43586744 7.18212105 2.28949352
11.05285577 4.78359185 2.29095718
9.66594995 7.18317270 2.29244118
13.82603874 4.78155210 2.30596275
11.04967428 9.58305975 2.29088106
4.12388003 2.38760313 2.31329297
8.28233084 9.58634088 2.28790087
12.44898950 2.38912756 2.30610366
8.27988529 4.78190035 2.28087803
6.89388222 7.18601149 2.28027374
5.50658647 4.78264082 2.28955947
15.20703170 7.18189541 2.28234227
9.66827260 2.38388944 2.28918557
13.82164644 9.58635941 2.28793370
6.88812579 2.38462617 2.28984447
16.59669472 9.59072456 2.28190009
5.49831571 3.18648777 4.56614471
4.12305857 5.58243578 4.55976771
2.75259012 3.19044533 4.60189574
12.43490084 5.58022608 4.55604813
6.89391815 0.78362252 4.55049157
11.05384458 7.98164448 4.55048082
4.12025668 0.77769952 4.55951670
13.82638140 7.98780598 4.53976454
9.66784272 5.57598969 4.54864906
8.28375419 3.17426895 4.53318417
6.90013447 5.59014389 4.52833416
11.06051351 3.17674931 4.54984399
8.27854629 7.98774501 4.54268054
1.35469585 0.78832612 4.55204180
5.50661088 7.99614107 4.52704918
9.66953369 0.78461052 4.55090643
6.89461349 3.97994917 6.78107029
5.50632213 1.56158762 6.85190471
4.09407443 3.99138566 6.91710675
8.28185186 1.57282871 6.85657198
5.51788328 6.41237410 6.80803267
15.20975789 8.78723829 6.84790071
13.80774794 6.40323891 6.83827129
12.43656007 8.78099268 6.85174492
2.72989426 1.56482545 6.86967287
12.41575450 3.98230308 6.86648234
11.05121827 1.57754191 6.85776487
9.67490033 3.97801187 6.84394871
9.66637966 8.77721947 6.85534393
8.29286903 6.39032157 6.84323024
6.89731837 8.78392460 6.84512765
11.04865986 6.38193367 6.85666204
7.72497677 3.50687905 9.24370601
7.59390920 5.04786599 9.12765877
5.29983181 4.35747411 9.32438077
4.11776252 5.37907552 9.25506259
7.09900902 4.24353133 9.40522201
4.31617657 4.42029812 9.23757972
8.72942698 4.30257540 11.75025677
6.58310247 5.54785028 12.06324739
7.30824337 4.29726719 12.00487500
--------------------------------------------------------------------------------------------------------
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 4689 (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) : 0.4217266E+04 (-0.2538157E+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] -14403.920589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010702 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151485
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400669.26590305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39663607
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00239444
eigenvalues EBANDS = 2461.58486664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.26556645 eV
energy without entropy = 4217.26796089 energy(sigma->0) = 4217.26636460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4323476E+04 (-0.3928525E+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] -14403.920589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010702 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151485
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400669.26590305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39663607
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00240142
eigenvalues EBANDS = -1861.89158493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.21089210 eV
energy without entropy = -106.20849068 energy(sigma->0) = -106.21009163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3212002E+03 (-0.3002880E+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] -14403.920589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010702 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151485
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400669.26590305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39663607
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01183986
eigenvalues EBANDS = -2183.10603654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.41110244 eV
energy without entropy = -427.42294229 energy(sigma->0) = -427.41504905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8444601E+01 (-0.8350366E+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] -14403.920589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010702 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151485
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400669.26590305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39663607
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01272946
eigenvalues EBANDS = -2191.55152755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.85570384 eV
energy without entropy = -435.86843330 energy(sigma->0) = -435.85994699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2738764E+00 (-0.2732120E+00)
number of electron 674.0000008 magnetization 69.8747539
augmentation part 188.3564044 magnetization 53.6296734
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14403.920589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99691E+01 rms(broyden)= 0.99687E+01
rms(prec ) = 0.10044E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151485
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400669.26590305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39663607
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01290668
eigenvalues EBANDS = -2191.82558119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.12958026 eV
energy without entropy = -436.14248694 energy(sigma->0) = -436.13388248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4688760E+02 (-0.1101591E+02)
number of electron 674.0000009 magnetization 67.0768809
augmentation part 199.4570091 magnetization 50.8801870
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.835151 electrons x Angstroem
Tr[quadrupol] -14391.204542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020405 eV
added-field ion interaction 42.144210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72115E+01 rms(broyden)= 0.72108E+01
rms(prec ) = 0.77252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.77602139
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -399811.09008654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92214905
PAW double counting = 52088.92624418 -50380.79421975
entropy T*S EENTRO = 0.01811360
eigenvalues EBANDS = -2960.05912354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.24197893 eV
energy without entropy = -389.26009253 energy(sigma->0) = -389.24801680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11365
total energy-change (2. order) :-0.4116025E+03 (-0.4346509E+02)
number of electron 674.0000008 magnetization 65.5286252
augmentation part 181.3274999 magnetization 46.8524895
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.530232 electrons x Angstroem
Tr[quadrupol] -14392.256004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.247572 eV
added-field ion interaction -465.921913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14887E+02 rms(broyden)= 0.14887E+02
rms(prec ) = 0.20043E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6097
1.0711 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 886.48273087
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400681.24656992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.95942809
PAW double counting = 56032.94883286 -54357.91017673
entropy T*S EENTRO = 0.00600467
eigenvalues EBANDS = -1952.14364384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -800.84447133 eV
energy without entropy = -800.85047600 energy(sigma->0) = -800.84647288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10040
total energy-change (2. order) : 0.3040310E+03 (-0.1157426E+02)
number of electron 674.0000008 magnetization 62.7230336
augmentation part 195.9912651 magnetization 50.3956704
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.521165 electrons x Angstroem
Tr[quadrupol] -14406.969019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.185956 eV
added-field ion interaction 134.747769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91020E+01 rms(broyden)= 0.91017E+01
rms(prec ) = 0.10288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
1.4028 0.3291 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1488.21402880
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400377.92147747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.78116105
PAW double counting = 57964.00942490 -56313.33538615
entropy T*S EENTRO = -0.02374611
eigenvalues EBANDS = -2528.59638460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.81345690 eV
energy without entropy = -496.78971079 energy(sigma->0) = -496.80554153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.8335359E+02 (-0.6700407E+01)
number of electron 674.0000009 magnetization 60.2142277
augmentation part 200.5079217 magnetization 49.1587700
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.138224 electrons x Angstroem
Tr[quadrupol] -14381.778088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000559 eV
added-field ion interaction -7.800026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55919E+01 rms(broyden)= 0.55916E+01
rms(prec ) = 0.73963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
1.6996 0.6356 0.3802 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.85163171
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -399751.30667185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.05890029
PAW double counting = 60698.12289959 -59076.94443555
entropy T*S EENTRO = -0.01474826
eigenvalues EBANDS = -2904.28636451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45986590 eV
energy without entropy = -413.44511764 energy(sigma->0) = -413.45494981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10294
total energy-change (2. order) : 0.2025370E+02 (-0.4159541E+01)
number of electron 674.0000009 magnetization 58.5791932
augmentation part 200.0197573 magnetization 43.6501035
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.312863 electrons x Angstroem
Tr[quadrupol] -14408.191177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.156498 eV
added-field ion interaction -102.912499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44095E+01 rms(broyden)= 0.44092E+01
rms(prec ) = 0.62942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
1.8352 0.6343 0.4531 0.3788 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1250.58322010
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400382.22893066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51325803
PAW double counting = 61224.44725201 -59596.48689963
entropy T*S EENTRO = -0.02235212
eigenvalues EBANDS = -2167.07063578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.20616538 eV
energy without entropy = -393.18381326 energy(sigma->0) = -393.19871467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) : 0.7656711E+01 (-0.2300487E+01)
number of electron 674.0000009 magnetization 56.8529533
augmentation part 199.4706932 magnetization 40.4899015
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.831181 electrons x Angstroem
Tr[quadrupol] -14422.139208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020212 eV
added-field ion interaction -41.943869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43349E+01 rms(broyden)= 0.43346E+01
rms(prec ) = 0.54378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6682
2.1149 0.7087 0.4221 0.4221 0.1253 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.68813594
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400628.42301220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.95043691
PAW double counting = 61689.97058123 -60063.44967657
entropy T*S EENTRO = -0.01345350
eigenvalues EBANDS = -1974.33138877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54945429 eV
energy without entropy = -385.53600079 energy(sigma->0) = -385.54496979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10010
total energy-change (2. order) : 0.9358503E+01 (-0.7848826E+00)
number of electron 674.0000009 magnetization 55.8072867
augmentation part 200.5185205 magnetization 39.6293491
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.043030 electrons x Angstroem
Tr[quadrupol] -14413.884509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.786247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28644E+01 rms(broyden)= 0.28634E+01
rms(prec ) = 0.36381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.0665 0.5825 0.5825 0.4320 0.4320 0.1246 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43840898
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400421.02559263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88070892
PAW double counting = 62425.20711751 -60807.72701769
entropy T*S EENTRO = 0.01200040
eigenvalues EBANDS = -2205.03549933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.19095116 eV
energy without entropy = -376.20295156 energy(sigma->0) = -376.19495129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.7061573E+00 (-0.3292330E+00)
number of electron 674.0000009 magnetization 55.1706346
augmentation part 200.8832811 magnetization 39.2125693
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.333550 electrons x Angstroem
Tr[quadrupol] -14407.813320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003255 eV
added-field ion interaction 9.865596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23268E+01 rms(broyden)= 0.23267E+01
rms(prec ) = 0.29748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
2.0779 0.5312 0.5312 0.5551 0.1248 0.3819 0.3819 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.51455744
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400291.80351546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.66712793
PAW double counting = 62274.11760021 -60655.79552742
entropy T*S EENTRO = -0.00218282
eigenvalues EBANDS = -2341.24177646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.48479391 eV
energy without entropy = -375.48261108 energy(sigma->0) = -375.48406630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10122
total energy-change (2. order) : 0.1125348E+01 (-0.1299317E+00)
number of electron 674.0000009 magnetization 53.7493298
augmentation part 200.9474053 magnetization 38.0087480
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.386000 electrons x Angstroem
Tr[quadrupol] -14404.431112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004359 eV
added-field ion interaction 11.416929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15217E+01 rms(broyden)= 0.15217E+01
rms(prec ) = 0.18016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
2.1162 0.7615 0.7615 0.5751 0.4274 0.4274 0.1248 0.2475 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.06478686
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400224.90641232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.09131130
PAW double counting = 62275.74621894 -60657.49320051
entropy T*S EENTRO = -0.01415854
eigenvalues EBANDS = -2406.90691475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.35944633 eV
energy without entropy = -374.34528779 energy(sigma->0) = -374.35472682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.3402529E+01 (-0.1202866E+00)
number of electron 674.0000009 magnetization 51.7337035
augmentation part 201.0996665 magnetization 35.9864065
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.517275 electrons x Angstroem
Tr[quadrupol] -14398.600371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007828 eV
added-field ion interaction 15.299710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12197E+01 rms(broyden)= 0.12196E+01
rms(prec ) = 0.13308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
2.0850 0.9359 0.9359 0.5406 0.5406 0.3639 0.3639 0.1248 0.2350 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.94409913
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400111.51452523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.77879533
PAW double counting = 62353.32382504 -60735.90188732
entropy T*S EENTRO = -0.00892954
eigenvalues EBANDS = -2523.44227562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.76197554 eV
energy without entropy = -377.75304600 energy(sigma->0) = -377.75899903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.5398065E+01 (-0.1205382E+00)
number of electron 674.0000009 magnetization 48.7466664
augmentation part 201.0122030 magnetization 33.4275447
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.734768 electrons x Angstroem
Tr[quadrupol] -14397.004744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015795 eV
added-field ion interaction 43.655442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12658E+01 rms(broyden)= 0.12657E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6595
1.8519 1.1946 1.1946 0.6731 0.6731 0.3897 0.3897 0.1248 0.3231 0.2516
0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.29186398
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400076.79573443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.49443672
PAW double counting = 62328.78622020 -60710.00557874
entropy T*S EENTRO = -0.01113772
eigenvalues EBANDS = -2589.97903314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16004046 eV
energy without entropy = -383.14890274 energy(sigma->0) = -383.15632788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11364
total energy-change (2. order) :-0.5797456E+01 (-0.2163074E+00)
number of electron 674.0000009 magnetization 46.6352269
augmentation part 200.5603518 magnetization 31.9497074
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.836864 electrons x Angstroem
Tr[quadrupol] -14397.892995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020489 eV
added-field ion interaction 59.708935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93150E+00 rms(broyden)= 0.93147E+00
rms(prec ) = 0.99918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
1.8325 1.8325 0.9170 0.6848 0.6848 0.5728 0.3713 0.3713 0.1248 0.2536
0.2262 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.34066238
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400103.77378986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.86067095
PAW double counting = 62216.70073501 -60594.69878649
entropy T*S EENTRO = -0.00397453
eigenvalues EBANDS = -2584.44193644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.95749630 eV
energy without entropy = -388.95352177 energy(sigma->0) = -388.95617146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.3048925E+01 (-0.7349222E-01)
number of electron 674.0000009 magnetization 44.6571108
augmentation part 200.4517949 magnetization 30.3391903
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.924943 electrons x Angstroem
Tr[quadrupol] -14397.870168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025029 eV
added-field ion interaction 71.512614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62934E+00 rms(broyden)= 0.62932E+00
rms(prec ) = 0.64669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
1.9208 1.9208 0.8740 0.6611 0.6611 0.7270 0.3971 0.3971 0.3752 0.1248
0.2478 0.2382 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.13980174
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400101.67785838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.66054030
PAW double counting = 62199.14594767 -60576.41816728
entropy T*S EENTRO = -0.01070658
eigenvalues EBANDS = -2599.90490151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.00642135 eV
energy without entropy = -391.99571477 energy(sigma->0) = -392.00285249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.2624470E+01 (-0.4422846E-01)
number of electron 674.0000009 magnetization 41.6479164
augmentation part 200.4810865 magnetization 27.9618626
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.983275 electrons x Angstroem
Tr[quadrupol] -14396.796165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028285 eV
added-field ion interaction 76.022588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64853E+00 rms(broyden)= 0.64853E+00
rms(prec ) = 0.71074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
2.1062 2.1062 0.8865 0.8865 0.7057 0.7057 0.6410 0.3931 0.3931 0.1248
0.3093 0.2491 0.2300 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.64651993
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400078.43758212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.73727966
PAW double counting = 62217.40666100 -60595.11461508
entropy T*S EENTRO = -0.01338402
eigenvalues EBANDS = -2627.91469353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.63089147 eV
energy without entropy = -394.61750746 energy(sigma->0) = -394.62643014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11563
total energy-change (2. order) :-0.3183583E+01 (-0.9424986E-01)
number of electron 674.0000009 magnetization 38.3962542
augmentation part 200.5036520 magnetization 25.7737589
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.015644 electrons x Angstroem
Tr[quadrupol] -14395.716001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030178 eV
added-field ion interaction 72.464634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75026E+00 rms(broyden)= 0.75025E+00
rms(prec ) = 0.87065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7286
2.3039 2.3039 1.0639 1.0639 0.6871 0.6871 0.6284 0.3860 0.3860 0.1248
0.3496 0.2925 0.2424 0.2245 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.08667241
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400062.37015994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.65100040
PAW double counting = 62198.55995372 -60576.49893432
entropy T*S EENTRO = -0.01418586
eigenvalues EBANDS = -2641.28774307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.81447398 eV
energy without entropy = -397.80028812 energy(sigma->0) = -397.80974536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) :-0.2769126E+01 (-0.9853040E-01)
number of electron 674.0000009 magnetization 34.7905079
augmentation part 200.4436219 magnetization 23.3356426
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.997966 electrons x Angstroem
Tr[quadrupol] -14395.481798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029137 eV
added-field ion interaction 62.270593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73296E+00 rms(broyden)= 0.73295E+00
rms(prec ) = 0.86159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
2.5632 2.5632 1.2331 1.2331 0.6623 0.6623 0.5941 0.5941 0.3855 0.3855
0.3337 0.1248 0.2422 0.2348 0.1859 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.89367343
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400067.18681718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.82121389
PAW double counting = 62150.86928233 -60528.66698371
entropy T*S EENTRO = -0.01512874
eigenvalues EBANDS = -2627.35776231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.58359961 eV
energy without entropy = -400.56847087 energy(sigma->0) = -400.57855670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12130
total energy-change (2. order) :-0.3056849E+01 (-0.1051507E+00)
number of electron 674.0000009 magnetization 28.9064796
augmentation part 200.3040645 magnetization 18.8245560
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.878141 electrons x Angstroem
Tr[quadrupol] -14396.568024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022560 eV
added-field ion interaction 52.173760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65254E+00 rms(broyden)= 0.65253E+00
rms(prec ) = 0.76806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
4.0093 2.4302 1.3844 1.3844 0.6708 0.6708 0.6646 0.6646 0.3879 0.3879
0.4166 0.1248 0.2913 0.2495 0.2291 0.1860 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.80341658
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400094.36794238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.60345873
PAW double counting = 62064.36548300 -60441.61395339
entropy T*S EENTRO = -0.01811488
eigenvalues EBANDS = -2591.47171884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.64044849 eV
energy without entropy = -403.62233362 energy(sigma->0) = -403.63441020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12995
total energy-change (2. order) :-0.4383371E+01 (-0.2002532E+00)
number of electron 674.0000009 magnetization 26.2041334
augmentation part 200.0698370 magnetization 18.6110424
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.583216 electrons x Angstroem
Tr[quadrupol] -14399.021872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009951 eV
added-field ion interaction 31.170935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66305E+00 rms(broyden)= 0.66304E+00
rms(prec ) = 0.79777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8435
4.4453 2.4967 1.4190 1.4190 0.6756 0.6756 0.6499 0.6499 0.4736 0.3871
0.3871 0.1248 0.2834 0.2640 0.2245 0.2245 0.1857 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.81320094
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400147.79705296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.32880212
PAW double counting = 61915.07681706 -60291.47368017
entropy T*S EENTRO = -0.02498209
eigenvalues EBANDS = -2519.00584738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.02381981 eV
energy without entropy = -407.99883772 energy(sigma->0) = -408.01549245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.1522005E+01 (-0.4185033E-01)
number of electron 674.0000009 magnetization 25.4408069
augmentation part 199.9787184 magnetization 19.1119713
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.476174 electrons x Angstroem
Tr[quadrupol] -14401.275502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006633 eV
added-field ion interaction 41.077922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59614E+00 rms(broyden)= 0.59614E+00
rms(prec ) = 0.70001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8037
4.4193 2.4829 1.4139 1.4139 0.6752 0.6752 0.6547 0.6547 0.4799 0.3873
0.3873 0.1248 0.2884 0.2671 0.2316 0.2316 0.1858 0.1954 0.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.72350474
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400177.25888558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08606780
PAW double counting = 61849.02581357 -60225.13485883
entropy T*S EENTRO = -0.02374652
eigenvalues EBANDS = -2500.02264314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54582527 eV
energy without entropy = -409.52207875 energy(sigma->0) = -409.53790977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10506
total energy-change (2. order) :-0.5005322E+00 (-0.5029792E-02)
number of electron 674.0000009 magnetization 25.3767888
augmentation part 199.9659372 magnetization 19.4111014
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.464834 electrons x Angstroem
Tr[quadrupol] -14402.211478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006321 eV
added-field ion interaction 48.421003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56234E+00 rms(broyden)= 0.56234E+00
rms(prec ) = 0.64742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7990
4.4138 2.4663 1.4057 1.4057 0.5762 0.6765 0.6765 0.6565 0.6565 0.5219
0.3873 0.3873 0.1248 0.2906 0.2906 0.2352 0.2352 0.2019 0.1855 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.06689853
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400185.60798985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62419125
PAW double counting = 61832.45994480 -60208.53519004
entropy T*S EENTRO = -0.02490121
eigenvalues EBANDS = -2499.08823360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04635744 eV
energy without entropy = -410.02145623 energy(sigma->0) = -410.03805704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) :-0.1390750E+00 (-0.1045573E-02)
number of electron 674.0000009 magnetization 25.2300328
augmentation part 199.9633440 magnetization 19.3015369
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.478976 electrons x Angstroem
Tr[quadrupol] -14402.425075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006712 eV
added-field ion interaction 54.181473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55328E+00 rms(broyden)= 0.55328E+00
rms(prec ) = 0.63211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
4.4152 2.4664 1.4056 1.4056 0.5565 0.6764 0.6764 0.6572 0.6572 0.5204
0.3873 0.3873 0.1248 0.2908 0.2908 0.2353 0.2353 0.2015 0.1853 0.1853
0.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.82697816
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400186.19680984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48045526
PAW double counting = 61831.28558312 -60207.36244216
entropy T*S EENTRO = -0.02523031
eigenvalues EBANDS = -2504.25288933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18543241 eV
energy without entropy = -410.16020210 energy(sigma->0) = -410.17702231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10557
total energy-change (2. order) :-0.1185827E+00 (-0.2852029E-03)
number of electron 674.0000009 magnetization 28.5431294
augmentation part 199.9637695 magnetization 22.7003783
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.475818 electrons x Angstroem
Tr[quadrupol] -14402.518068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006624 eV
added-field ion interaction 55.243904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56748E+00 rms(broyden)= 0.56748E+00
rms(prec ) = 0.65377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8633
4.4681 2.6651 2.2972 1.3528 1.3528 0.6858 0.6858 0.6857 0.6857 0.6293
0.6293 0.3850 0.3850 0.3715 0.1248 0.3121 0.2559 0.2497 0.2301 0.1859
0.1953 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.88949746
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400186.07494902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37234575
PAW double counting = 61828.37435674 -60204.45524782
entropy T*S EENTRO = -0.02444756
eigenvalues EBANDS = -2505.44449333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30401509 eV
energy without entropy = -410.27956753 energy(sigma->0) = -410.29586590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17171
total energy-change (2. order) : 0.1232325E+01 (-0.3717532E-01)
number of electron 674.0000009 magnetization 31.8841827
augmentation part 199.9549212 magnetization 23.9787291
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.626758 electrons x Angstroem
Tr[quadrupol] -14401.917768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011492 eV
added-field ion interaction 50.328269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45484E+00 rms(broyden)= 0.45482E+00
rms(prec ) = 0.49113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9353
4.4373 4.6899 2.2994 1.3326 1.3326 0.6816 0.6816 0.7576 0.7576 0.6044
0.6044 0.5003 0.3854 0.3854 0.1248 0.3409 0.3245 0.2515 0.2515 0.2296
0.1859 0.1949 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.96899370
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400192.59564592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64527661
PAW double counting = 61912.28777990 -60288.58244273
entropy T*S EENTRO = -0.02141172
eigenvalues EBANDS = -2493.83316303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07169051 eV
energy without entropy = -409.05027880 energy(sigma->0) = -409.06455328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16966
total energy-change (2. order) :-0.2086885E-01 (-0.2974323E-01)
number of electron 674.0000009 magnetization 34.7472904
augmentation part 199.9615364 magnetization 25.2538735
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.825404 electrons x Angstroem
Tr[quadrupol] -14402.494122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019932 eV
added-field ion interaction 85.981045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65758E+00 rms(broyden)= 0.65756E+00
rms(prec ) = 0.82335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9595
5.7087 4.6166 2.3324 1.3385 1.3385 0.7912 0.7912 0.6782 0.6782 0.5996
0.5996 0.4993 0.3861 0.3861 0.3404 0.3404 0.1248 0.2614 0.2493 0.2298
0.1859 0.2002 0.1942 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.61333035
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400189.79559795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.01548611
PAW double counting = 61967.14824148 -60343.54356273
entropy T*S EENTRO = -0.01059683
eigenvalues EBANDS = -2532.57878248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.09255937 eV
energy without entropy = -409.08196254 energy(sigma->0) = -409.08902709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15689
total energy-change (2. order) : 0.8115492E+00 (-0.1242151E-01)
number of electron 674.0000009 magnetization 28.2072614
augmentation part 199.9455351 magnetization 17.7548049
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.959209 electrons x Angstroem
Tr[quadrupol] -14402.660912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026918 eV
added-field ion interaction 111.367031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81575E+00 rms(broyden)= 0.81574E+00
rms(prec ) = 0.10459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
5.2135 3.0743 2.3085 1.3459 1.3459 0.6520 0.8057 0.8057 0.6801 0.6801
0.6181 0.6181 0.5569 0.3857 0.3857 0.1248 0.3479 0.3236 0.2662 0.2458
0.2384 0.2290 0.1859 0.1947 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1464.99233001
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400183.86342341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.15727574
PAW double counting = 62005.73445233 -60382.21307782
entropy T*S EENTRO = -0.00816914
eigenvalues EBANDS = -2564.13932056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.28101017 eV
energy without entropy = -408.27284103 energy(sigma->0) = -408.27828713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17145
total energy-change (2. order) :-0.1228980E+01 (-0.7415775E-01)
number of electron 674.0000009 magnetization 21.4413376
augmentation part 199.9280592 magnetization 13.4243446
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.668301 electrons x Angstroem
Tr[quadrupol] -14404.134792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013066 eV
added-field ion interaction 79.585663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60654E+00 rms(broyden)= 0.60652E+00
rms(prec ) = 0.73492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9064
6.2507 2.2961 1.9403 1.9403 1.3803 1.3803 0.8604 0.8604 0.6807 0.6807
0.6487 0.6487 0.5340 0.3862 0.3862 0.4238 0.3451 0.1248 0.3135 0.2513
0.2513 0.2295 0.2148 0.1859 0.1945 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.22481341
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400211.14983154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.62542422
PAW double counting = 61907.21606211 -60283.44389117
entropy T*S EENTRO = -0.02011161
eigenvalues EBANDS = -2505.02137860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50999049 eV
energy without entropy = -409.48987889 energy(sigma->0) = -409.50328663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17573
total energy-change (2. order) :-0.2138536E+01 (-0.9900531E-01)
number of electron 674.0000009 magnetization 10.7708275
augmentation part 199.8636455 magnetization 5.9728882
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.154217 electrons x Angstroem
Tr[quadrupol] -14405.628260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000696 eV
added-field ion interaction 9.162615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58735E+00 rms(broyden)= 0.58731E+00
rms(prec ) = 0.61726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
9.7050 2.1395 2.1395 2.2381 1.4724 1.4724 1.0408 1.0408 0.6825 0.6825
0.6225 0.6225 0.5433 0.5433 0.3857 0.3857 0.3496 0.1248 0.3208 0.2790
0.2458 0.2458 0.2296 0.1577 0.1947 0.1859 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.81413548
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400259.07379244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56064725
PAW double counting = 61809.50634940 -60185.59273720
entropy T*S EENTRO = -0.02528882
eigenvalues EBANDS = -2386.89676271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64852637 eV
energy without entropy = -411.62323755 energy(sigma->0) = -411.64009676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17682
total energy-change (2. order) :-0.1889654E+01 (-0.1004672E+00)
number of electron 674.0000009 magnetization 5.0421310
augmentation part 199.8519694 magnetization 3.3607291
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.331922 electrons x Angstroem
Tr[quadrupol] -14412.341287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003223 eV
added-field ion interaction -26.653091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68758E+00 rms(broyden)= 0.68756E+00
rms(prec ) = 0.85000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
13.2774 2.1190 1.9341 1.9341 1.6359 1.6359 1.0047 1.0047 0.6830 0.6830
0.6178 0.6178 0.5516 0.4617 0.4617 0.3840 0.3840 0.3569 0.1248 0.3142
0.2615 0.2450 0.2450 0.2289 0.1949 0.1859 0.1576 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.99590214
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400355.04396394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17848268
PAW double counting = 61690.78441176 -60066.78449259
entropy T*S EENTRO = 0.00860877
eigenvalues EBANDS = -2255.73605152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53818003 eV
energy without entropy = -413.54678879 energy(sigma->0) = -413.54104962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16448
total energy-change (2. order) :-0.6865459E+00 (-0.2540529E-01)
number of electron 674.0000009 magnetization 4.7589972
augmentation part 199.8424530 magnetization 4.1693809
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.596346 electrons x Angstroem
Tr[quadrupol] -14414.939723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010404 eV
added-field ion interaction -49.665441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59877E+00 rms(broyden)= 0.59875E+00
rms(prec ) = 0.75169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
13.8895 2.1053 1.9065 1.9065 1.6681 1.6681 0.9079 0.9079 0.6858 0.6858
0.6400 0.6400 0.6363 0.4408 0.4408 0.3883 0.3883 0.3873 0.1248 0.3165
0.3165 0.2732 0.2467 0.2423 0.2295 0.1947 0.1859 0.1577 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.97637189
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400392.75951534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50174963
PAW double counting = 61652.49016089 -60028.64858395
entropy T*S EENTRO = 0.00872370
eigenvalues EBANDS = -2194.85255548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22472598 eV
energy without entropy = -414.23344968 energy(sigma->0) = -414.22763388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12805
total energy-change (2. order) :-0.3201600E+00 (-0.2031916E-02)
number of electron 674.0000009 magnetization 5.3289457
augmentation part 199.8518776 magnetization 4.7819091
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.612698 electrons x Angstroem
Tr[quadrupol] -14414.630743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010983 eV
added-field ion interaction -52.855388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50433E+00 rms(broyden)= 0.50433E+00
rms(prec ) = 0.61715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
14.1758 1.9888 1.9888 2.0982 1.6712 1.6712 0.8675 0.8675 0.7694 0.7694
0.6737 0.6737 0.5562 0.5562 0.5924 0.5454 0.3861 0.3861 0.1248 0.3491
0.3220 0.3005 0.2486 0.2486 0.2300 0.2250 0.1947 0.1859 0.1577 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.78584633
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400388.38025876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07300597
PAW double counting = 61661.13968366 -60037.42216662
entropy T*S EENTRO = 0.00628285
eigenvalues EBANDS = -2195.80620208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54488598 eV
energy without entropy = -414.55116883 energy(sigma->0) = -414.54698026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13452
total energy-change (2. order) :-0.5267488E+00 (-0.2738511E-02)
number of electron 674.0000009 magnetization 5.2907189
augmentation part 199.8688279 magnetization 4.6337341
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.587010 electrons x Angstroem
Tr[quadrupol] -14414.126699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010081 eV
added-field ion interaction -52.390804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46977E+00 rms(broyden)= 0.46977E+00
rms(prec ) = 0.57590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
15.5239 2.1073 2.1073 1.9459 1.7584 1.7584 1.0156 1.0156 0.9247 0.9247
0.6810 0.6810 0.5708 0.5708 0.5828 0.5828 0.3857 0.3857 0.3558 0.3558
0.1248 0.3113 0.2609 0.2441 0.2441 0.2292 0.1577 0.1859 0.1953 0.1927
0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.25133206
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400378.79949841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50696563
PAW double counting = 61687.31806279 -60063.84476412
entropy T*S EENTRO = 0.00638288
eigenvalues EBANDS = -2205.56903829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07163479 eV
energy without entropy = -415.07801767 energy(sigma->0) = -415.07376242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15127
total energy-change (2. order) :-0.7612872E+00 (-0.6350015E-02)
number of electron 674.0000009 magnetization 3.4967889
augmentation part 199.9097070 magnetization 2.8227374
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.592131 electrons x Angstroem
Tr[quadrupol] -14414.164806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010258 eV
added-field ion interaction -52.847869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43935E+00 rms(broyden)= 0.43934E+00
rms(prec ) = 0.55768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
18.1371 2.1429 2.1429 1.9749 1.9749 1.4703 1.1345 1.1345 1.0028 1.0028
0.6826 0.6826 0.6157 0.6157 0.5336 0.5336 0.4726 0.3857 0.3857 0.3622
0.1248 0.3123 0.2960 0.2503 0.2503 0.2294 0.2328 0.1947 0.1859 0.1577
0.1783 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.79408995
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400368.50544734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65415690
PAW double counting = 61741.13907617 -60118.32865048
entropy T*S EENTRO = 0.00657558
eigenvalues EBANDS = -2214.65164542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83292197 eV
energy without entropy = -415.83949755 energy(sigma->0) = -415.83511383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14730
total energy-change (2. order) :-0.3140704E+00 (-0.5355450E-02)
number of electron 674.0000009 magnetization 1.5836844
augmentation part 199.9875463 magnetization 1.2171986
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.660664 electrons x Angstroem
Tr[quadrupol] -14414.678227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012769 eV
added-field ion interaction -56.993210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33011E+00 rms(broyden)= 0.33011E+00
rms(prec ) = 0.42971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
20.6092 2.4549 2.4549 1.7612 1.7612 1.4084 1.2278 1.2278 1.0014 1.0014
0.6861 0.6861 0.7013 0.7013 0.5899 0.5168 0.5168 0.3860 0.3860 0.3946
0.3443 0.1248 0.3132 0.2832 0.2487 0.2487 0.2294 0.2263 0.1947 0.1859
0.1577 0.1776 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.64623746
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400359.29844559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05754664
PAW double counting = 61776.34016792 -60154.24397413
entropy T*S EENTRO = 0.00449930
eigenvalues EBANDS = -2218.71194669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14699240 eV
energy without entropy = -416.15149170 energy(sigma->0) = -416.14849216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13613
total energy-change (2. order) :-0.1759804E+00 (-0.2961256E-02)
number of electron 674.0000009 magnetization 0.8223732
augmentation part 200.0439343 magnetization 0.8252779
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.710283 electrons x Angstroem
Tr[quadrupol] -14414.775186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014760 eV
added-field ion interaction -59.154516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23413E+00 rms(broyden)= 0.23413E+00
rms(prec ) = 0.29371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
22.0732 2.6200 2.6200 1.7396 1.7396 1.4571 1.3463 1.3463 0.9477 0.9477
0.6865 0.6865 0.7106 0.7106 0.6273 0.5158 0.5158 0.3860 0.3860 0.4400
0.1248 0.3364 0.3364 0.3050 0.2671 0.2468 0.2468 0.2292 0.2292 0.1947
0.1859 0.1577 0.1778 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.48294134
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400346.39473660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62760918
PAW double counting = 61769.29900444 -60147.42371835
entropy T*S EENTRO = 0.00386836
eigenvalues EBANDS = -2228.97686379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32297275 eV
energy without entropy = -416.32684111 energy(sigma->0) = -416.32426220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.2391494E+00 (-0.1166952E-02)
number of electron 674.0000009 magnetization 0.7392829
augmentation part 200.0797337 magnetization 0.8800937
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.700211 electrons x Angstroem
Tr[quadrupol] -14414.375912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014344 eV
added-field ion interaction -56.226477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18120E+00 rms(broyden)= 0.18119E+00
rms(prec ) = 0.21684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
22.3756 2.6598 2.6598 1.7452 1.7452 1.4775 1.3707 1.3707 0.9418 0.9418
0.6862 0.6862 0.7100 0.7100 0.5999 0.5115 0.5115 0.3860 0.3860 0.3951
0.3951 0.3694 0.1248 0.3055 0.2704 0.2554 0.2523 0.2423 0.2293 0.1859
0.1947 0.2111 0.1577 0.1776 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.41139551
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400328.15972201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23416657
PAW double counting = 61766.54397627 -60144.76520483
entropy T*S EENTRO = 0.00236289
eigenvalues EBANDS = -2249.88801921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56212213 eV
energy without entropy = -416.56448502 energy(sigma->0) = -416.56290976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10506
total energy-change (2. order) :-0.1243708E+00 (-0.2681533E-03)
number of electron 674.0000009 magnetization 0.8387208
augmentation part 200.0907536 magnetization 0.9867395
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.681811 electrons x Angstroem
Tr[quadrupol] -14414.128411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013600 eV
added-field ion interaction -52.714693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16029E+00 rms(broyden)= 0.16029E+00
rms(prec ) = 0.19072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
22.4503 2.6902 2.6902 1.7550 1.7550 1.4825 1.3925 1.3925 0.9519 0.9519
0.6850 0.6850 0.7304 0.7304 0.5269 0.5269 0.5449 0.5449 0.5589 0.3859
0.3859 0.3611 0.1248 0.3142 0.3142 0.2751 0.2477 0.2477 0.2292 0.2249
0.1947 0.1577 0.1859 0.1774 0.1831 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.92392358
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400318.50658489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05934844
PAW double counting = 61767.57715148 -60145.82327487
entropy T*S EENTRO = 0.00333884
eigenvalues EBANDS = -2262.97931819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68649294 eV
energy without entropy = -416.68983178 energy(sigma->0) = -416.68760589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.9332788E-01 (-0.2009943E-03)
number of electron 674.0000009 magnetization 1.0364174
augmentation part 200.0990061 magnetization 1.1602689
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.648385 electrons x Angstroem
Tr[quadrupol] -14413.699600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012299 eV
added-field ion interaction -50.130361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15051E+00 rms(broyden)= 0.15051E+00
rms(prec ) = 0.18069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
22.4255 2.7983 2.7983 1.7733 1.7733 1.4325 1.3446 1.3446 1.0163 1.0163
0.9287 0.9287 0.6839 0.6839 0.6835 0.6835 0.5632 0.5283 0.5283 0.3859
0.3859 0.3733 0.3400 0.1248 0.3196 0.2910 0.2617 0.2467 0.2467 0.2283
0.2283 0.1947 0.1859 0.1577 0.1778 0.1697 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.50955622
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400307.58847737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92631957
PAW double counting = 61770.01781725 -60148.27872221
entropy T*S EENTRO = 0.00261154
eigenvalues EBANDS = -2276.42784850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77982082 eV
energy without entropy = -416.78243237 energy(sigma->0) = -416.78069134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12422
total energy-change (2. order) :-0.1327497E+00 (-0.7575474E-03)
number of electron 674.0000009 magnetization 1.2466670
augmentation part 200.1199234 magnetization 1.3022132
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.549904 electrons x Angstroem
Tr[quadrupol] -14412.979122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008847 eV
added-field ion interaction -31.031212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13173E+00 rms(broyden)= 0.13173E+00
rms(prec ) = 0.16474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
22.2548 2.8780 2.8780 1.7680 1.7680 1.3886 1.3886 1.3706 1.2418 1.2418
0.9381 0.9381 0.6850 0.6850 0.6833 0.6833 0.5234 0.5234 0.5355 0.5355
0.3859 0.3859 0.3545 0.3469 0.1248 0.3132 0.2812 0.2565 0.2469 0.2469
0.2291 0.2256 0.1947 0.1859 0.1777 0.1577 0.1683 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.61215784
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400277.01105930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68722460
PAW double counting = 61776.17219259 -60154.48432301
entropy T*S EENTRO = 0.00279059
eigenvalues EBANDS = -2325.95047649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91257052 eV
energy without entropy = -416.91536111 energy(sigma->0) = -416.91350072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11847
total energy-change (2. order) :-0.1010057E+00 (-0.4893205E-03)
number of electron 674.0000009 magnetization 1.3920235
augmentation part 200.1362024 magnetization 1.3702414
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.466131 electrons x Angstroem
Tr[quadrupol] -14411.827066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006357 eV
added-field ion interaction -27.694644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12340E+00 rms(broyden)= 0.12340E+00
rms(prec ) = 0.15925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
22.0916 2.9345 2.9345 1.7629 1.7629 1.6599 1.5392 1.5392 1.2340 1.2340
0.9644 0.9644 0.6853 0.6853 0.6981 0.6981 0.5978 0.5978 0.5221 0.5221
0.3859 0.3859 0.4011 0.3533 0.1248 0.3140 0.3103 0.2835 0.2488 0.2488
0.2450 0.2290 0.2261 0.1947 0.1859 0.1778 0.1577 0.1683 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.95121608
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400252.01567917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50971967
PAW double counting = 61781.49452703 -60159.87016679
entropy T*S EENTRO = 0.00246555
eigenvalues EBANDS = -2354.14458129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01357624 eV
energy without entropy = -417.01604179 energy(sigma->0) = -417.01439809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12726
total energy-change (2. order) :-0.1510481E+00 (-0.8534442E-03)
number of electron 674.0000009 magnetization 1.1852992
augmentation part 200.1570643 magnetization 1.0735511
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.341922 electrons x Angstroem
Tr[quadrupol] -14410.284162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003420 eV
added-field ion interaction -18.274564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12050E+00 rms(broyden)= 0.12050E+00
rms(prec ) = 0.16208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
22.1565 3.0932 3.0932 2.1477 1.7672 1.7672 1.6744 1.6744 1.2306 1.2306
0.9909 0.9909 0.6852 0.6852 0.7074 0.7074 0.6613 0.6613 0.5267 0.5267
0.5545 0.3859 0.3859 0.3595 0.3514 0.1248 0.3073 0.3073 0.2785 0.2481
0.2481 0.2435 0.2290 0.2258 0.1947 0.1859 0.1577 0.1778 0.1683 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.37423239
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400216.10987407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26451809
PAW double counting = 61783.50885288 -60161.93397632
entropy T*S EENTRO = 0.00204375
eigenvalues EBANDS = -2399.32934370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16462431 eV
energy without entropy = -417.16666806 energy(sigma->0) = -417.16530556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13279
total energy-change (2. order) :-0.1264277E+00 (-0.1191209E-02)
number of electron 674.0000009 magnetization 0.9419951
augmentation part 200.1802256 magnetization 0.8096628
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.218593 electrons x Angstroem
Tr[quadrupol] -14408.436463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001398 eV
added-field ion interaction -11.030871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10140E+00 rms(broyden)= 0.10139E+00
rms(prec ) = 0.13820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
22.2643 4.0932 2.7585 2.7585 1.7657 1.7657 1.6263 1.6263 1.2703 1.2703
0.9790 0.9790 0.6851 0.6851 0.6951 0.6951 0.7469 0.7469 0.5270 0.5270
0.5781 0.3859 0.3859 0.4147 0.1248 0.3545 0.3227 0.3227 0.2909 0.2697
0.2482 0.2482 0.2413 0.2290 0.2260 0.1947 0.1859 0.1577 0.1778 0.1683
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.61994812
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400174.55393571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03004590
PAW double counting = 61784.04661351 -60162.50709342
entropy T*S EENTRO = 0.00186086
eigenvalues EBANDS = -2447.98741397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29105205 eV
energy without entropy = -417.29291291 energy(sigma->0) = -417.29167233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13187
total energy-change (2. order) :-0.1176236E+00 (-0.1209536E-02)
number of electron 674.0000009 magnetization 0.7383484
augmentation part 200.2017186 magnetization 0.6090878
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.100520 electrons x Angstroem
Tr[quadrupol] -14406.646053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -3.273062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74902E-01 rms(broyden)= 0.74899E-01
rms(prec ) = 0.10308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
22.3818 5.6549 2.6141 2.6141 1.7650 1.7650 1.6146 1.6146 1.2948 1.2948
0.9568 0.9568 0.6851 0.6851 0.6958 0.6958 0.7711 0.7711 0.7415 0.5249
0.5249 0.5616 0.3859 0.3859 0.3626 0.3546 0.1248 0.3142 0.3142 0.2830
0.2561 0.2477 0.2477 0.2408 0.2290 0.2257 0.1947 0.1859 0.1577 0.1778
0.1683 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37885892
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400132.99760198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81131834
PAW double counting = 61791.82073271 -60170.35948718
entropy T*S EENTRO = 0.00131872
eigenvalues EBANDS = -2497.12273783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40867561 eV
energy without entropy = -417.40999432 energy(sigma->0) = -417.40911518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11911
total energy-change (2. order) :-0.7909892E-01 (-0.5042199E-03)
number of electron 674.0000009 magnetization 0.5137673
augmentation part 200.2101952 magnetization 0.4145952
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.052161 electrons x Angstroem
Tr[quadrupol] -14405.574528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -1.542793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53044E-01 rms(broyden)= 0.53042E-01
rms(prec ) = 0.70280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
22.4523 6.4349 2.5993 2.5993 1.7653 1.7653 1.6048 1.6048 1.3723 1.3723
0.9576 0.9576 1.0101 0.6851 0.6851 0.7505 0.7505 0.7149 0.7149 0.5250
0.5250 0.5633 0.3859 0.3859 0.4195 0.3519 0.3519 0.1248 0.3079 0.3079
0.2822 0.2523 0.2475 0.2475 0.2394 0.2290 0.2258 0.1947 0.1859 0.1577
0.1778 0.1683 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.10934422
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400110.86969684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68379701
PAW double counting = 61800.61738494 -60179.22120434
entropy T*S EENTRO = 0.00127357
eigenvalues EBANDS = -2520.86759575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48777453 eV
energy without entropy = -417.48904809 energy(sigma->0) = -417.48819905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11433
total energy-change (2. order) :-0.6518201E-01 (-0.3650674E-03)
number of electron 674.0000009 magnetization 0.1301233
augmentation part 200.2161747 magnetization 0.0737212
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.023845 electrons x Angstroem
Tr[quadrupol] -14404.782327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.705287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41647E-01 rms(broyden)= 0.41647E-01
rms(prec ) = 0.52629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
22.6168 7.1864 2.5551 2.5551 2.1227 1.7628 1.7628 1.4828 1.4828 1.2212
1.2212 0.9737 0.9737 0.8659 0.8659 0.6851 0.6851 0.6936 0.6936 0.5251
0.5251 0.5690 0.5690 0.3859 0.3859 0.3788 0.3534 0.1248 0.3328 0.3137
0.2991 0.2786 0.2476 0.2476 0.2500 0.2385 0.2290 0.2257 0.1947 0.1859
0.1577 0.1778 0.1683 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94691327
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400095.60104756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59070963
PAW double counting = 61808.24894172 -60186.90321548
entropy T*S EENTRO = 0.00109798
eigenvalues EBANDS = -2536.89527878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55295654 eV
energy without entropy = -417.55405451 energy(sigma->0) = -417.55332253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11606
total energy-change (2. order) :-0.5484677E-01 (-0.3445951E-03)
number of electron 674.0000009 magnetization -0.2581551
augmentation part 200.2200791 magnetization -0.2387428
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.016471 electrons x Angstroem
Tr[quadrupol] -14404.264411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.487165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32811E-01 rms(broyden)= 0.32810E-01
rms(prec ) = 0.38475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
23.3472 5.7335 2.6552 2.1718 1.7193 1.7193 1.4425 1.4425 1.2162 1.2162
0.9648 0.9648 0.7119 0.7119 0.6953 0.6953 0.5342 0.5342 0.5453 0.4784
0.3689 0.3689 0.3636 0.3283 0.3283 0.1493 0.1493 0.3204 0.2841 0.2841
0.1639 0.1683 0.1786 0.1874 0.1947 0.2248 0.2328 0.2495 0.2439 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16504375
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400086.13394550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51952701
PAW double counting = 61811.06709285 -60189.73595439
entropy T*S EENTRO = 0.00102732
eigenvalues EBANDS = -2546.54951702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60780331 eV
energy without entropy = -417.60883063 energy(sigma->0) = -417.60814575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) :-0.2323154E-01 (-0.4272874E-03)
number of electron 674.0000009 magnetization 0.0365301
augmentation part 200.2082120 magnetization 0.1391275
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.055524 electrons x Angstroem
Tr[quadrupol] -14404.363600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -3.961566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35662E-01 rms(broyden)= 0.35660E-01
rms(prec ) = 0.43201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
23.0136 7.1548 2.7475 1.6899 1.6899 1.9612 1.5542 1.5542 1.3148 1.3148
0.9667 0.9667 0.7336 0.7336 0.7170 0.7170 0.5422 0.5422 0.5952 0.5952
0.1494 0.1494 0.3724 0.3724 0.3856 0.3272 0.3272 0.3429 0.3141 0.1639
0.1683 0.1786 0.1874 0.1947 0.2853 0.2703 0.2247 0.2326 0.2489 0.2446
0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69056018
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400095.34649575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53538251
PAW double counting = 61807.13234428 -60185.74439775
entropy T*S EENTRO = 0.00138277
eigenvalues EBANDS = -2533.95873377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63103485 eV
energy without entropy = -417.63241762 energy(sigma->0) = -417.63149578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10900
total energy-change (2. order) :-0.3710354E-01 (-0.1352894E-03)
number of electron 674.0000009 magnetization 0.1553310
augmentation part 200.1970845 magnetization 0.1859913
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.042796 electrons x Angstroem
Tr[quadrupol] -14404.042156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -2.287286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20590E-01 rms(broyden)= 0.20589E-01
rms(prec ) = 0.23548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
22.7332 8.5808 2.7438 1.7081 1.7081 1.7856 1.5538 1.5538 1.5593 1.5593
0.9669 0.9669 0.7646 0.7646 0.8131 0.8131 0.5169 0.5169 0.5795 0.5795
0.4360 0.4360 0.3877 0.1609 0.1609 0.3481 0.3481 0.3049 0.3049 0.3052
0.1638 0.1681 0.1796 0.1870 0.1980 0.2775 0.2215 0.2673 0.2548 0.2328
0.2462 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36487703
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400090.46962058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51193188
PAW double counting = 61809.57460349 -60188.16032022
entropy T*S EENTRO = 0.00114101
eigenvalues EBANDS = -2540.54967369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66813839 eV
energy without entropy = -417.66927941 energy(sigma->0) = -417.66851873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10937
total energy-change (2. order) :-0.3292861E-01 (-0.1003896E-03)
number of electron 674.0000009 magnetization 0.0601469
augmentation part 200.1918302 magnetization 0.0580879
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.044980 electrons x Angstroem
Tr[quadrupol] -14403.760240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -3.477629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13837E-01 rms(broyden)= 0.13836E-01
rms(prec ) = 0.14724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
22.8198 9.1858 2.7440 1.6987 1.6987 1.6818 1.6818 1.5793 1.5793 1.6479
0.9655 0.9655 0.8423 0.8423 0.7867 0.7867 0.5176 0.5176 0.5862 0.5862
0.4670 0.4670 0.3924 0.3773 0.3773 0.1541 0.1541 0.3291 0.3291 0.3356
0.3109 0.1638 0.1681 0.1793 0.1965 0.1867 0.2840 0.2680 0.2236 0.2511
0.2451 0.2324 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17452840
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400088.24813868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48798383
PAW double counting = 61807.73843818 -60186.28454051
entropy T*S EENTRO = 0.00104042
eigenvalues EBANDS = -2541.62930132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70106701 eV
energy without entropy = -417.70210742 energy(sigma->0) = -417.70141381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10547
total energy-change (2. order) :-0.2523887E-01 (-0.3697822E-04)
number of electron 674.0000009 magnetization 0.0174631
augmentation part 200.1943922 magnetization 0.0278970
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.051784 electrons x Angstroem
Tr[quadrupol] -14403.660590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -4.621778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11186E-01 rms(broyden)= 0.11186E-01
rms(prec ) = 0.12615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
22.7602 10.0994 2.7379 1.6850 1.6850 1.8751 1.8751 1.5655 1.5655 1.4690
0.9653 0.9653 0.9999 0.9999 0.7414 0.7414 0.6943 0.6943 0.5124 0.5124
0.5658 0.5658 0.4292 0.3906 0.3585 0.3585 0.1507 0.1507 0.3132 0.3132
0.3094 0.3083 0.1638 0.1681 0.1789 0.1961 0.1867 0.2820 0.2652 0.2236
0.2520 0.2324 0.2449 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.03036047
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400087.01194652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45776559
PAW double counting = 61804.74890066 -60183.28353229
entropy T*S EENTRO = 0.00109503
eigenvalues EBANDS = -2541.72787150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72630587 eV
energy without entropy = -417.72740090 energy(sigma->0) = -417.72667088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11257
total energy-change (2. order) :-0.4536214E-01 (-0.5768381E-04)
number of electron 674.0000009 magnetization 0.0257992
augmentation part 200.1968585 magnetization 0.0343887
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.058791 electrons x Angstroem
Tr[quadrupol] -14403.556837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -5.597922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92294E-02 rms(broyden)= 0.92291E-02
rms(prec ) = 0.10739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
19.4641 8.1272 2.5602 1.9001 1.9001 2.0040 2.0040 1.3223 1.1845 1.1845
0.7680 0.7680 0.7681 0.7681 0.6366 0.6366 0.5664 0.5664 0.5502 0.4987
0.4987 0.3984 0.3707 0.3338 0.1464 0.3120 0.2962 0.2919 0.2778 0.2778
0.1684 0.1684 0.1638 0.1875 0.2086 0.2133 0.2133 0.2596 0.2520 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.05419326
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400085.74597252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40765114
PAW double counting = 61801.97671381 -60180.50815338
entropy T*S EENTRO = 0.00120619
eigenvalues EBANDS = -2542.01622919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77166802 eV
energy without entropy = -417.77287421 energy(sigma->0) = -417.77207008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10813
total energy-change (2. order) :-0.1805517E-01 (-0.2311905E-04)
number of electron 674.0000009 magnetization 0.0711699
augmentation part 200.1960021 magnetization 0.0769023
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.063303 electrons x Angstroem
Tr[quadrupol] -14403.569903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -6.027566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76978E-02 rms(broyden)= 0.76974E-02
rms(prec ) = 0.85565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
19.2891 9.6974 2.5308 1.8943 1.8943 2.0920 2.0920 1.5218 1.1586 1.1586
0.8141 0.8141 0.8428 0.6897 0.6897 0.6851 0.5708 0.5708 0.6008 0.4969
0.4969 0.3884 0.3884 0.3691 0.1342 0.1633 0.1667 0.1667 0.3347 0.1822
0.1953 0.3044 0.3044 0.2965 0.2864 0.2139 0.2198 0.2381 0.2619 0.2545
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.62453317
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400086.77223715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39208529
PAW double counting = 61802.23536540 -60180.76874060
entropy T*S EENTRO = 0.00113606
eigenvalues EBANDS = -2540.56078804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78972319 eV
energy without entropy = -417.79085925 energy(sigma->0) = -417.79010187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11772
total energy-change (2. order) :-0.3976900E-01 (-0.4796418E-04)
number of electron 674.0000009 magnetization -0.0420993
augmentation part 200.1951206 magnetization -0.0522130
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.069449 electrons x Angstroem
Tr[quadrupol] -14403.547537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction -6.405553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82837E-02 rms(broyden)= 0.82833E-02
rms(prec ) = 0.94952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
19.4377 9.8340 2.5004 2.5004 1.8163 1.8163 2.1195 1.6065 1.2527 1.2527
1.0343 0.8291 0.8291 0.7300 0.7300 0.5929 0.5929 0.6335 0.6335 0.4942
0.4616 0.4616 0.4356 0.1200 0.3692 0.3446 0.1669 0.1669 0.1634 0.1816
0.1952 0.2017 0.3129 0.3018 0.3018 0.2221 0.2741 0.2741 0.2381 0.2574
0.2536 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.24652289
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400086.98944091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35702175
PAW double counting = 61802.61612987 -60181.15068274
entropy T*S EENTRO = 0.00118894
eigenvalues EBANDS = -2539.96915467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82949218 eV
energy without entropy = -417.83068113 energy(sigma->0) = -417.82988850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11283
total energy-change (2. order) :-0.1321964E-01 (-0.2790702E-04)
number of electron 674.0000009 magnetization -0.0247880
augmentation part 200.1979461 magnetization -0.0139439
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.088577 electrons x Angstroem
Tr[quadrupol] -14403.705430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -6.848427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74323E-02 rms(broyden)= 0.74314E-02
rms(prec ) = 0.10343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
19.4313 10.6825 2.6317 2.6317 1.7829 1.7829 1.9605 1.9605 1.2468 1.2468
1.0234 1.0234 0.7822 0.7822 0.7416 0.7416 0.5955 0.5955 0.5872 0.5872
0.5020 0.5020 0.1229 0.3853 0.3853 0.3669 0.1637 0.1687 0.1687 0.3165
0.3165 0.3225 0.1834 0.3064 0.1954 0.2060 0.2198 0.2827 0.2704 0.2380
0.2536 0.2536 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80355982
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400089.16853299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34361019
PAW double counting = 61800.31647323 -60178.85048475
entropy T*S EENTRO = 0.00118937
eigenvalues EBANDS = -2537.34744937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84271182 eV
energy without entropy = -417.84390119 energy(sigma->0) = -417.84310828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9796
total energy-change (2. order) :-0.7538015E-02 (-0.1622812E-04)
number of electron 674.0000009 magnetization 0.0124336
augmentation part 200.1977555 magnetization 0.0180183
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.097454 electrons x Angstroem
Tr[quadrupol] -14403.736639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction -8.407044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43985E-02 rms(broyden)= 0.43981E-02
rms(prec ) = 0.60021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3962
19.3240 11.7946 2.7516 2.7516 1.7616 1.7616 2.0246 2.0246 1.2517 1.2517
1.1747 1.1747 0.7894 0.7894 0.7494 0.7494 0.6239 0.6239 0.5942 0.5942
0.5355 0.5005 0.5005 0.3915 0.3915 0.1220 0.3625 0.1635 0.1667 0.1667
0.1821 0.1967 0.2011 0.3215 0.3019 0.3019 0.3071 0.2194 0.2726 0.2726
0.2380 0.2551 0.2551 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24489466
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400091.05421203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33950150
PAW double counting = 61799.92022475 -60178.45470334
entropy T*S EENTRO = 0.00121008
eigenvalues EBANDS = -2533.90608811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85024984 eV
energy without entropy = -417.85145992 energy(sigma->0) = -417.85065320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9108
total energy-change (2. order) :-0.2573545E-02 (-0.8386642E-05)
number of electron 674.0000009 magnetization 0.0465251
augmentation part 200.1964263 magnetization 0.0444550
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.106811 electrons x Angstroem
Tr[quadrupol] -14403.994174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction -5.071318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57045E-02 rms(broyden)= 0.57042E-02
rms(prec ) = 0.84384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
12.1236 12.1236 2.5959 2.5959 1.8229 1.6970 1.6970 1.2835 1.2835 1.0425
1.0425 0.6901 0.6901 0.7334 0.7334 0.6713 0.5995 0.5995 0.5538 0.4515
0.1111 0.3536 0.3536 0.3740 0.3740 0.3484 0.1536 0.1640 0.1678 0.1794
0.3087 0.2991 0.2086 0.2155 0.2786 0.2674 0.2602 0.2509 0.2358 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58056457
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400092.48860793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34044362
PAW double counting = 61800.18554705 -60178.71909725
entropy T*S EENTRO = 0.00119020
eigenvalues EBANDS = -2535.81178632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85282338 eV
energy without entropy = -417.85401358 energy(sigma->0) = -417.85322011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7971
total energy-change (2. order) :-0.8976572E-03 (-0.3691369E-05)
number of electron 674.0000009 magnetization 0.0270172
augmentation part 200.1953285 magnetization 0.0176345
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.107511 electrons x Angstroem
Tr[quadrupol] -14404.123501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction -3.179901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31669E-02 rms(broyden)= 0.31664E-02
rms(prec ) = 0.33088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
12.1214 12.1214 2.6489 2.6489 1.4281 1.4281 1.7696 1.6657 1.6657 1.1405
1.1405 0.6669 0.6669 0.7451 0.7451 0.7388 0.6015 0.6015 0.5522 0.0824
0.4216 0.4216 0.3416 0.3416 0.3739 0.3549 0.1591 0.1639 0.1682 0.1804
0.2124 0.2124 0.3086 0.3013 0.2361 0.2444 0.2486 0.2753 0.2753 0.2670
0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47197712
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400093.23151800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34243695
PAW double counting = 61800.82321415 -60179.35621872
entropy T*S EENTRO = 0.00122059
eigenvalues EBANDS = -2536.96375581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85372104 eV
energy without entropy = -417.85494162 energy(sigma->0) = -417.85412790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6902
total energy-change (2. order) :-0.3582762E-03 (-0.1614407E-05)
number of electron 674.0000009 magnetization 0.0140723
augmentation part 200.1958186 magnetization 0.0085035
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.109518 electrons x Angstroem
Tr[quadrupol] -14404.206167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction -2.585752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24912E-02 rms(broyden)= 0.24910E-02
rms(prec ) = 0.29696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
12.0856 12.0856 2.6791 2.6791 1.5165 1.5165 1.7684 1.7684 1.4587 1.3663
1.3663 0.6635 0.6635 0.7477 0.7477 0.6980 0.6150 0.6150 0.5362 0.0658
0.4414 0.4414 0.3887 0.3508 0.3508 0.3542 0.1598 0.1638 0.1682 0.1795
0.3156 0.3156 0.3125 0.2105 0.2105 0.2880 0.2605 0.2605 0.2685 0.2475
0.2340 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06611346
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400094.01628908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34254903
PAW double counting = 61800.58779695 -60179.12084994
entropy T*S EENTRO = 0.00122962
eigenvalues EBANDS = -2536.77355203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85407931 eV
energy without entropy = -417.85530893 energy(sigma->0) = -417.85448919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6389
total energy-change (2. order) :-0.1473500E-03 (-0.6724869E-06)
number of electron 674.0000009 magnetization 0.0104544
augmentation part 200.1959383 magnetization 0.0077560
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.111043 electrons x Angstroem
Tr[quadrupol] -14404.248972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction -2.621747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16400E-02 rms(broyden)= 0.16398E-02
rms(prec ) = 0.22209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
12.2486 12.2486 2.6875 2.6875 1.5380 1.5380 1.9946 1.8011 1.8011 1.3983
1.3983 0.6625 0.6625 0.7401 0.7401 0.6916 0.6916 0.6017 0.5604 0.5604
0.4895 0.0967 0.3523 0.3523 0.3871 0.3871 0.3841 0.3549 0.1501 0.1639
0.1683 0.1785 0.3094 0.3005 0.2082 0.2136 0.2681 0.2681 0.2724 0.2502
0.2502 0.2372 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03010933
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400094.67947105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34277625
PAW double counting = 61800.25635382 -60178.78745848
entropy T*S EENTRO = 0.00123486
eigenvalues EBANDS = -2536.07669409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85422666 eV
energy without entropy = -417.85546153 energy(sigma->0) = -417.85463829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6148
total energy-change (2. order) :-0.3382534E-03 (-0.5716749E-06)
number of electron 674.0000009 magnetization 0.0059451
augmentation part 200.1961103 magnetization 0.0037738
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.112112 electrons x Angstroem
Tr[quadrupol] -14404.249949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -2.981500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77974E-03 rms(broyden)= 0.77918E-03
rms(prec ) = 0.87663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
12.4141 12.4141 3.1741 1.5721 1.5721 2.4547 2.2478 1.8430 1.8430 1.4377
1.4377 0.6821 0.6821 0.7480 0.7480 0.7182 0.7182 0.5829 0.5829 0.5706
0.5706 0.1007 0.4464 0.3865 0.3865 0.3964 0.1396 0.3587 0.3577 0.1639
0.1681 0.1783 0.1944 0.3138 0.3038 0.2188 0.2873 0.2361 0.2361 0.2502
0.2502 0.2631 0.2631 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67034883
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400094.94318897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34253141
PAW double counting = 61800.04941306 -60178.57886878
entropy T*S EENTRO = 0.00122556
eigenvalues EBANDS = -2535.45494870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85456492 eV
energy without entropy = -417.85579048 energy(sigma->0) = -417.85497344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5580
total energy-change (2. order) :-0.3386348E-03 (-0.5590646E-06)
number of electron 674.0000009 magnetization -0.0052342
augmentation part 200.1961531 magnetization -0.0067740
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113237 electrons x Angstroem
Tr[quadrupol] -14404.257106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -3.349273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58503E-03 rms(broyden)= 0.58435E-03
rms(prec ) = 0.67842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
11.4745 11.4745 3.4648 2.5388 2.0414 1.7643 1.7643 1.3160 1.3160 0.7710
0.7710 0.7110 0.7110 0.7719 0.7425 0.7425 0.6229 0.6229 0.0658 0.5431
0.3777 0.3777 0.4250 0.4250 0.1640 0.1675 0.1773 0.3761 0.3595 0.2228
0.2228 0.3202 0.3026 0.3026 0.2205 0.2355 0.2710 0.2634 0.2492 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30256833
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400095.32859913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34242685
PAW double counting = 61799.94270236 -60178.47133164
entropy T*S EENTRO = 0.00122840
eigenvalues EBANDS = -2534.70282140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85490355 eV
energy without entropy = -417.85613195 energy(sigma->0) = -417.85531302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6196
total energy-change (2. order) :-0.2372026E-03 (-0.5464762E-06)
number of electron 674.0000009 magnetization -0.0034722
augmentation part 200.1962626 magnetization -0.0027789
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.114567 electrons x Angstroem
Tr[quadrupol] -14404.268462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -3.730436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47946E-03 rms(broyden)= 0.47867E-03
rms(prec ) = 0.55815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
11.8144 11.8144 3.9265 2.4160 2.1087 1.8332 1.8332 1.4232 1.4232 1.0012
0.7598 0.7598 0.6882 0.6882 0.7290 0.7290 0.6120 0.6120 0.0661 0.5304
0.5304 0.3855 0.3855 0.4338 0.3863 0.1640 0.1676 0.1773 0.3595 0.2213
0.2213 0.3349 0.2189 0.3142 0.3035 0.2319 0.2840 0.2710 0.2484 0.2559
0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92139616
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400095.76439386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34229861
PAW double counting = 61799.86159876 -60178.38989787
entropy T*S EENTRO = 0.00122810
eigenvalues EBANDS = -2533.88629332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85514076 eV
energy without entropy = -417.85636885 energy(sigma->0) = -417.85555012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) :-0.1593963E-03 (-0.3160840E-06)
number of electron 674.0000009 magnetization -0.0039950
augmentation part 200.1961576 magnetization -0.0037740
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.115466 electrons x Angstroem
Tr[quadrupol] -14404.270053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -4.104204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39789E-03 rms(broyden)= 0.39693E-03
rms(prec ) = 0.49197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
11.8786 11.8786 4.1283 2.4251 2.4251 1.9961 1.5216 1.5216 1.2307 0.7701
0.7701 0.9074 0.8437 0.8437 0.7071 0.7071 0.6413 0.6171 0.6171 0.5612
0.0653 0.4340 0.4340 0.3696 0.3696 0.3814 0.1641 0.1672 0.1773 0.1896
0.2204 0.2204 0.3596 0.3236 0.3058 0.3058 0.2204 0.2762 0.2695 0.2397
0.2543 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54762303
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400096.10983706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34276558
PAW double counting = 61799.90757839 -60178.43597953
entropy T*S EENTRO = 0.00122872
eigenvalues EBANDS = -2533.16760195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85530015 eV
energy without entropy = -417.85652887 energy(sigma->0) = -417.85570972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3843
total energy-change (2. order) :-0.8026619E-04 (-0.1525196E-06)
number of electron 674.0000009 magnetization -0.0015993
augmentation part 200.1961357 magnetization -0.0011315
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.116292 electrons x Angstroem
Tr[quadrupol] -14404.264726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -4.480540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51837E-03 rms(broyden)= 0.51762E-03
rms(prec ) = 0.70068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
11.9054 11.9054 4.3938 2.4920 2.4920 2.0919 1.6151 1.6151 1.2121 1.2121
0.7474 0.7474 0.7241 0.7241 0.7991 0.7991 0.6622 0.6145 0.6145 0.0674
0.5522 0.3927 0.3927 0.4532 0.4072 0.4072 0.3826 0.1641 0.1674 0.1768
0.1785 0.2200 0.2200 0.3541 0.2191 0.3269 0.3051 0.3051 0.2774 0.2695
0.2401 0.2490 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17128145
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400096.32285024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34291584
PAW double counting = 61799.87865046 -60178.40718610
entropy T*S EENTRO = 0.00122723
eigenvalues EBANDS = -2532.57834173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85538042 eV
energy without entropy = -417.85660765 energy(sigma->0) = -417.85578949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3773
total energy-change (2. order) :-0.5055592E-04 (-0.1132921E-06)
number of electron 674.0000009 magnetization 0.0015380
augmentation part 200.1960935 magnetization 0.0015526
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.116924 electrons x Angstroem
Tr[quadrupol] -14404.260619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -4.853761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34429E-03 rms(broyden)= 0.34321E-03
rms(prec ) = 0.47113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
12.0351 12.0351 4.6573 2.6563 2.6563 2.1019 1.6015 1.6015 1.3600 1.3600
0.9324 0.7450 0.7450 0.6946 0.6946 0.7399 0.7399 0.6199 0.6199 0.5977
0.5617 0.0722 0.3981 0.3981 0.4194 0.4194 0.3858 0.1641 0.1673 0.1734
0.1770 0.2197 0.2197 0.3559 0.3444 0.3220 0.2180 0.3035 0.2941 0.2767
0.2690 0.2398 0.2485 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.79805595
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400096.55834297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34322653
PAW double counting = 61799.88978259 -60178.41872746
entropy T*S EENTRO = 0.00122707
eigenvalues EBANDS = -2531.96957537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85543097 eV
energy without entropy = -417.85665805 energy(sigma->0) = -417.85584000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3821
total energy-change (2. order) :-0.9141055E-05 (-0.1083607E-06)
number of electron 674.0000009 magnetization 0.0015380
augmentation part 200.1960935 magnetization 0.0015526
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.117269 electrons x Angstroem
Tr[quadrupol] -14404.235039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction -5.567873 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.08394130
Ewald energy TEWEN = 350184.10828936
-Hartree energ DENC = -400096.71594435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34347288
PAW double counting = 61799.92140871 -60178.45078107
entropy T*S EENTRO = 0.00122886
eigenvalues EBANDS = -2531.09768911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85544011 eV
energy without entropy = -417.85666897 energy(sigma->0) = -417.85584973
--------------------------------------------------------------------------------------------------------
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 -73.8444 2 -73.8389 3 -73.8482 4 -73.8317 5 -73.8508
6 -73.8224 7 -73.8410 8 -73.8492 9 -73.8190 10 -73.8378
11 -73.8341 12 -73.8358 13 -73.8241 14 -73.8269 15 -73.8413
16 -73.8336 17 -74.3527 18 -74.3531 19 -74.3606 20 -74.3471
21 -74.3472 22 -74.3518 23 -74.3515 24 -74.3353 25 -74.3585
26 -74.3640 27 -74.3452 28 -74.3323 29 -74.3659 30 -74.3539
31 -74.3268 32 -74.3617 33 -74.3584 34 -74.3279 35 -74.3720
36 -74.3461 37 -74.3327 38 -74.3446 39 -74.3438 40 -74.3382
41 -74.3523 42 -74.3607 43 -74.3635 44 -74.3448 45 -74.3458
46 -74.3501 47 -74.3497 48 -74.3359 49 -73.9709 50 -73.8023
51 -74.0282 52 -73.8159 53 -73.8397 54 -73.8529 55 -73.8366
56 -73.8589 57 -73.8099 58 -73.8283 59 -73.8437 60 -73.8506
61 -73.8639 62 -73.8389 63 -73.8705 64 -73.8575 65 -40.8658
66 -40.7261 67 -39.9991 68 -40.4024 69 -77.4328 70 -76.9141
71 -76.5589 72 -76.5526 73 -94.7856
E-fermi : -0.1861 XC(G=0): -5.1738 alpha+bet : -5.3921
Fermi energy: -0.1860773445
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4158 1.00000
2 -21.9766 1.00000
3 -21.3355 1.00000
4 -20.9917 1.00000
5 -10.4302 1.00000
6 -9.7784 1.00000
7 -9.6080 1.00000
8 -9.2059 1.00000
9 -8.4273 1.00000
10 -7.9473 1.00000
11 -7.9425 1.00000
12 -7.9378 1.00000
13 -7.9365 1.00000
14 -7.9320 1.00000
15 -7.9290 1.00000
16 -7.3323 1.00000
17 -7.2622 1.00000
18 -7.2109 1.00000
19 -7.0105 1.00000
20 -7.0077 1.00000
21 -7.0059 1.00000
22 -6.8751 1.00000
23 -6.8659 1.00000
24 -6.8638 1.00000
25 -6.8632 1.00000
26 -6.8610 1.00000
27 -6.8557 1.00000
28 -6.8504 1.00000
29 -6.8490 1.00000
30 -6.8470 1.00000
31 -6.6260 1.00000
32 -6.5966 1.00000
33 -6.4700 1.00000
34 -6.4048 1.00000
35 -6.4015 1.00000
36 -6.3907 1.00000
37 -6.1205 1.00000
38 -6.1120 1.00000
39 -6.1071 1.00000
40 -6.1056 1.00000
41 -6.1031 1.00000
42 -6.0984 1.00000
43 -6.0970 1.00000
44 -6.0961 1.00000
45 -6.0932 1.00000
46 -6.0891 1.00000
47 -6.0883 1.00000
48 -6.0866 1.00000
49 -6.0831 1.00000
50 -6.0822 1.00000
51 -6.0803 1.00000
52 -6.0109 1.00000
53 -6.0059 1.00000
54 -6.0045 1.00000
55 -5.9451 1.00000
56 -5.9440 1.00000
57 -5.9347 1.00000
58 -5.9296 1.00000
59 -5.9287 1.00000
60 -5.9243 1.00000
61 -5.7827 1.00000
62 -5.7585 1.00000
63 -5.7493 1.00000
64 -5.7459 1.00000
65 -5.7415 1.00000
66 -5.7390 1.00000
67 -5.6324 1.00000
68 -5.6191 1.00000
69 -5.6145 1.00000
70 -5.6111 1.00000
71 -5.6088 1.00000
72 -5.6069 1.00000
73 -5.5163 1.00000
74 -5.2753 1.00000
75 -5.2678 1.00000
76 -5.2675 1.00000
77 -5.2638 1.00000
78 -5.2626 1.00000
79 -5.2582 1.00000
80 -5.1917 1.00000
81 -5.1778 1.00000
82 -5.1749 1.00000
83 -5.1367 1.00000
84 -5.1074 1.00000
85 -5.1050 1.00000
86 -5.1033 1.00000
87 -5.0984 1.00000
88 -5.0743 1.00000
89 -5.0705 1.00000
90 -5.0699 1.00000
91 -5.0641 1.00000
92 -5.0640 1.00000
93 -5.0574 1.00000
94 -5.0530 1.00000
95 -4.7969 1.00000
96 -4.6904 1.00000
97 -4.6631 1.00000
98 -4.6603 1.00000
99 -4.6551 1.00000
100 -4.6473 1.00000
101 -4.6332 1.00000
102 -4.6101 1.00000
103 -4.6061 1.00000
104 -4.6046 1.00000
105 -4.6026 1.00000
106 -4.5985 1.00000
107 -4.5927 1.00000
108 -4.5902 1.00000
109 -4.5891 1.00000
110 -4.5873 1.00000
111 -4.5809 1.00000
112 -4.5732 1.00000
113 -4.5297 1.00000
114 -4.4715 1.00000
115 -4.4622 1.00000
116 -4.4607 1.00000
117 -4.4546 1.00000
118 -4.4532 1.00000
119 -4.3850 1.00000
120 -4.2896 1.00000
121 -4.1859 1.00000
122 -4.1825 1.00000
123 -4.1757 1.00000
124 -4.1721 1.00000
125 -4.1652 1.00000
126 -4.1616 1.00000
127 -4.1576 1.00000
128 -4.1538 1.00000
129 -4.1073 1.00000
130 -4.0882 1.00000
131 -4.0849 1.00000
132 -4.0738 1.00000
133 -4.0434 1.00000
134 -4.0222 1.00000
135 -4.0147 1.00000
136 -4.0084 1.00000
137 -4.0028 1.00000
138 -4.0004 1.00000
139 -3.9719 1.00000
140 -3.8853 1.00000
141 -3.8751 1.00000
142 -3.8690 1.00000
143 -3.8683 1.00000
144 -3.8643 1.00000
145 -3.8517 1.00000
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148 -3.8358 1.00000
149 -3.8342 1.00000
150 -3.7328 1.00000
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159 -3.5317 1.00000
160 -3.5280 1.00000
161 -3.4001 1.00000
162 -3.3881 1.00000
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165 -3.3806 1.00000
166 -3.3693 1.00000
167 -3.3115 1.00000
168 -3.3013 1.00000
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171 -3.2755 1.00000
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175 -3.2595 1.00000
176 -3.2281 1.00000
177 -3.2130 1.00000
178 -3.2069 1.00000
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180 -3.1917 1.00000
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183 -3.1854 1.00000
184 -3.1836 1.00000
185 -3.1807 1.00000
186 -3.1790 1.00000
187 -3.1767 1.00000
188 -3.1723 1.00000
189 -3.1646 1.00000
190 -3.1606 1.00000
191 -3.1570 1.00000
192 -3.1564 1.00000
193 -3.1480 1.00000
194 -3.1428 1.00000
195 -3.1387 1.00000
196 -3.0556 1.00000
197 -3.0520 1.00000
198 -3.0488 1.00000
199 -3.0426 1.00000
200 -3.0405 1.00000
201 -3.0347 1.00000
202 -3.0059 1.00000
203 -2.9936 1.00000
204 -2.9895 1.00000
205 -2.9728 1.00000
206 -2.9632 1.00000
207 -2.9539 1.00000
208 -2.9230 1.00000
209 -2.8888 1.00000
210 -2.8874 1.00000
211 -2.8751 1.00000
212 -2.8677 1.00000
213 -2.8603 1.00000
214 -2.8510 1.00000
215 -2.8481 1.00000
216 -2.8404 1.00000
217 -2.7448 1.00000
218 -2.5186 1.00000
219 -2.4784 1.00000
220 -2.4753 1.00000
221 -2.4730 1.00000
222 -2.4688 1.00000
223 -2.4627 1.00000
224 -2.4609 1.00000
225 -2.4186 1.00000
226 -2.4167 1.00000
227 -2.4130 1.00000
228 -2.4095 1.00000
229 -2.4075 1.00000
230 -2.3996 1.00000
231 -2.3582 1.00000
232 -2.3547 1.00000
233 -2.3502 1.00000
234 -2.2927 1.00000
235 -2.2818 1.00000
236 -2.2696 1.00000
237 -2.2103 1.00000
238 -2.2099 1.00000
239 -2.2058 1.00000
240 -2.1991 1.00000
241 -2.1967 1.00000
242 -2.1854 1.00000
243 -2.1268 1.00000
244 -2.1245 1.00000
245 -2.1197 1.00000
246 -2.1163 1.00000
247 -2.0835 1.00000
248 -2.0174 1.00000
249 -1.8428 1.00000
250 -1.8330 1.00000
251 -1.8320 1.00000
252 -1.8123 1.00000
253 -1.8099 1.00000
254 -1.8070 1.00000
255 -1.7623 1.00000
256 -1.7596 1.00000
257 -1.7577 1.00000
258 -1.7416 1.00000
259 -1.7386 1.00000
260 -1.7353 1.00000
261 -1.7315 1.00000
262 -1.7253 1.00000
263 -1.7013 1.00000
264 -1.7001 1.00000
265 -1.6968 1.00000
266 -1.6951 1.00000
267 -1.6900 1.00000
268 -1.6826 1.00000
269 -1.5410 1.00000
270 -1.5336 1.00000
271 -1.5314 1.00000
272 -1.5155 1.00000
273 -1.5100 1.00000
274 -1.5052 1.00000
275 -1.4773 1.00000
276 -1.4733 1.00000
277 -1.4574 1.00000
278 -1.4507 1.00000
279 -1.4411 1.00000
280 -1.4232 1.00000
281 -1.4082 1.00000
282 -1.4006 1.00000
283 -1.3973 1.00000
284 -1.3938 1.00000
285 -1.3746 1.00000
286 -1.3693 1.00000
287 -1.3456 1.00000
288 -1.2622 1.00000
289 -1.2544 1.00000
290 -1.2466 1.00000
291 -1.2395 1.00000
292 -1.2391 1.00000
293 -1.2326 1.00000
294 -1.2225 1.00000
295 -1.1379 1.00000
296 -1.1323 1.00000
297 -1.1259 1.00000
298 -0.9551 1.00000
299 -0.9506 1.00000
300 -0.9121 1.00000
301 -0.7448 1.00000
302 -0.7359 1.00000
303 -0.7260 1.00000
304 -0.7175 1.00000
305 -0.7137 1.00000
306 -0.7102 1.00000
307 -0.6603 1.00000
308 -0.6580 1.00000
309 -0.6224 1.00000
310 -0.5331 1.00000
311 -0.5246 1.00000
312 -0.5212 1.00000
313 -0.5138 1.00000
314 -0.4906 1.00000
315 -0.4586 1.00000
316 -0.4093 1.00000
317 -0.3960 1.00000
318 -0.3564 1.00001
319 -0.3227 1.00039
320 -0.3207 1.00047
321 -0.3155 1.00077
322 -0.2120 0.87993
323 -0.2117 0.87731
324 -0.1672 0.20373
325 -0.1595 0.11352
326 -0.1548 0.06845
327 -0.1494 0.02876
328 -0.1448 0.00358
329 -0.1417 -0.00914
330 -0.1402 -0.01439
331 -0.1363 -0.02473
332 -0.1342 -0.02863
333 -0.1330 -0.03034
334 -0.1253 -0.03544
335 -0.1135 -0.02972
336 -0.0800 -0.00531
337 -0.0790 -0.00494
338 -0.0779 -0.00454
339 0.0525 -0.00000
340 0.0666 -0.00000
341 0.0702 -0.00000
342 0.0764 -0.00000
343 0.0934 -0.00000
344 0.0961 -0.00000
345 0.0973 -0.00000
346 0.1069 -0.00000
347 0.1141 -0.00000
348 0.1154 -0.00000
349 0.1158 -0.00000
350 0.1201 -0.00000
351 0.1237 -0.00000
352 0.1559 -0.00000
353 0.2255 -0.00000
354 0.3864 -0.00000
355 0.3933 -0.00000
356 0.3997 -0.00000
357 0.4247 -0.00000
358 0.4254 -0.00000
359 0.4268 -0.00000
360 0.5030 -0.00000
361 0.7581 -0.00000
362 0.7673 -0.00000
363 0.7980 -0.00000
364 1.1056 -0.00000
365 1.8796 0.00000
366 1.8815 0.00000
367 1.8842 0.00000
368 1.8860 0.00000
369 1.8866 0.00000
370 1.8881 0.00000
371 2.1354 0.00000
372 2.1504 0.00000
373 2.1709 0.00000
374 2.1844 0.00000
375 2.1992 0.00000
376 2.2095 0.00000
377 2.2135 0.00000
378 2.2192 0.00000
379 2.3506 0.00000
380 2.4010 0.00000
381 2.4071 0.00000
382 2.4145 0.00000
383 2.4182 0.00000
384 2.4328 0.00000
385 2.4541 0.00000
386 2.5489 0.00000
387 2.5543 0.00000
388 2.5717 0.00000
389 2.8901 0.00000
390 2.8944 0.00000
391 2.9012 0.00000
392 3.4834 0.00000
393 3.5093 0.00000
394 3.5207 0.00000
395 3.5285 0.00000
396 3.5664 0.00000
397 3.6100 0.00000
398 4.2593 0.00000
399 4.3446 0.00000
400 4.3944 0.00000
401 4.4892 0.00000
402 4.5011 0.00000
403 4.5978 0.00000
404 4.7692 0.00000
405 5.0993 0.00000
406 5.2634 0.00000
407 5.2891 0.00000
408 5.3363 0.00000
409 5.3607 0.00000
410 5.3898 0.00000
411 5.4435 0.00000
412 5.4577 0.00000
413 5.4900 0.00000
414 5.5367 0.00000
415 5.7002 0.00000
416 5.8313 0.00000
417 5.8718 0.00000
418 5.9069 0.00000
419 5.9230 0.00000
420 5.9836 0.00000
421 6.0338 0.00000
422 6.0436 0.00000
423 6.1378 0.00000
424 6.2914 0.00000
425 6.3303 0.00000
426 6.3921 0.00000
427 6.4188 0.00000
428 6.4315 0.00000
429 6.4824 0.00000
430 6.5631 0.00000
431 6.6822 0.00000
432 6.8033 0.00000
433 6.8433 0.00000
434 6.8863 0.00000
435 6.9520 0.00000
436 7.0057 0.00000
437 7.0879 0.00000
438 7.1211 0.00000
439 7.1441 0.00000
440 7.1748 0.00000
441 7.1933 0.00000
442 7.2244 0.00000
443 7.2787 0.00000
444 7.3433 0.00000
445 7.3734 0.00000
446 7.4398 0.00000
447 7.4671 0.00000
448 7.5026 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4157 1.00000
2 -21.9764 1.00000
3 -21.3354 1.00000
4 -20.9917 1.00000
5 -10.4301 1.00000
6 -9.6084 1.00000
7 -9.5343 1.00000
8 -9.2058 1.00000
9 -8.8544 1.00000
10 -8.2450 1.00000
11 -8.2424 1.00000
12 -8.1872 1.00000
13 -7.5524 1.00000
14 -7.3555 1.00000
15 -7.3529 1.00000
16 -7.2399 1.00000
17 -7.2160 1.00000
18 -7.0639 1.00000
19 -7.0301 1.00000
20 -7.0197 1.00000
21 -7.0160 1.00000
22 -7.0121 1.00000
23 -6.8396 1.00000
24 -6.8365 1.00000
25 -6.7819 1.00000
26 -6.6807 1.00000
27 -6.6784 1.00000
28 -6.6494 1.00000
29 -6.6293 1.00000
30 -6.6113 1.00000
31 -6.6093 1.00000
32 -6.5965 1.00000
33 -6.5306 1.00000
34 -6.5162 1.00000
35 -6.4912 1.00000
36 -6.4463 1.00000
37 -6.3979 1.00000
38 -6.3941 1.00000
39 -6.3771 1.00000
40 -6.2883 1.00000
41 -6.2790 1.00000
42 -6.2757 1.00000
43 -6.2506 1.00000
44 -6.2486 1.00000
45 -6.1471 1.00000
46 -6.1413 1.00000
47 -6.1295 1.00000
48 -6.0973 1.00000
49 -6.0436 1.00000
50 -6.0383 1.00000
51 -5.9655 1.00000
52 -5.9637 1.00000
53 -5.9491 1.00000
54 -5.9397 1.00000
55 -5.9270 1.00000
56 -5.9248 1.00000
57 -5.9073 1.00000
58 -5.8996 1.00000
59 -5.8834 1.00000
60 -5.8817 1.00000
61 -5.8758 1.00000
62 -5.8669 1.00000
63 -5.8588 1.00000
64 -5.8556 1.00000
65 -5.7929 1.00000
66 -5.7900 1.00000
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76 -5.4535 1.00000
77 -5.4488 1.00000
78 -5.4368 1.00000
79 -5.3358 1.00000
80 -5.3311 1.00000
81 -5.2267 1.00000
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83 -5.1569 1.00000
84 -5.1498 1.00000
85 -5.1200 1.00000
86 -5.1046 1.00000
87 -5.0941 1.00000
88 -5.0097 1.00000
89 -5.0043 1.00000
90 -4.9863 1.00000
91 -4.9791 1.00000
92 -4.9533 1.00000
93 -4.9322 1.00000
94 -4.9219 1.00000
95 -4.9109 1.00000
96 -4.8762 1.00000
97 -4.8248 1.00000
98 -4.8128 1.00000
99 -4.7867 1.00000
100 -4.7537 1.00000
101 -4.7327 1.00000
102 -4.7084 1.00000
103 -4.7036 1.00000
104 -4.6733 1.00000
105 -4.6667 1.00000
106 -4.6425 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) -37.63238
E6 (eV) : -19.8908
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 385892.58499385115.52572************ -286.67128 145.78844 155.77496
Hartree396087.20021395461.32450************ -146.83125 118.00271 169.91543
E(xc) -2990.30464 -2990.81175 -3010.22791 -0.54251 0.09676 -0.16474
Local ************************800082.21568 408.84528 -259.39982 -328.98284
n-local 306.63888 306.96461 240.90460 -0.55288 -0.57264 -0.36946
augment 3336.18515 3336.00885 3452.14085 0.92200 -0.44264 -0.02223
Kinetic 9847.44803 9851.97257 10182.44600 24.64999 -4.10943 3.92954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60984 -39.54536 -26.57610 0.00751 -0.01322 -0.03631
-------------------------------------------------------------------------------------
Total -66.79070 -66.76109 -1.45452 -0.17315 -0.64984 0.04435
in kB -34.60139 -34.58605 -0.75352 -0.08970 -0.33665 0.02298
external pressure = -23.31 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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0.199E+01 -.593E+00 0.106E+04 -.202E+01 0.574E+00 -.106E+04 0.120E-01 0.176E-01 -.269E+00 -.154E-02 0.702E-03 0.572E-02
0.239E+01 -.308E+01 0.106E+04 -.241E+01 0.302E+01 -.106E+04 0.292E-01 0.444E-01 -.318E+00 -.173E-02 0.131E-02 0.428E-02
-.341E+01 0.264E+01 0.106E+04 0.338E+01 -.262E+01 -.106E+04 0.335E-01 -.164E-01 -.420E+00 0.176E-02 -.839E-03 0.480E-02
-.122E+00 0.115E+01 0.106E+04 0.100E+00 -.114E+01 -.106E+04 0.281E-01 -.525E-02 -.358E+00 0.587E-03 -.117E-02 0.401E-02
-.634E+00 0.472E+01 0.106E+04 0.561E+00 -.472E+01 -.106E+04 0.657E-01 0.702E-02 -.323E+00 0.670E-03 -.200E-02 0.502E-02
-.287E+00 -.197E+01 0.106E+04 0.297E+00 0.200E+01 -.106E+04 -.953E-02 -.187E-01 -.320E+00 -.410E-03 0.597E-03 0.437E-02
0.646E+01 0.152E+02 -.758E+03 -.658E+01 -.151E+02 0.758E+03 0.110E+00 -.784E-01 0.678E-01 -.118E-02 -.361E-04 0.570E-02
0.124E+02 -.101E+02 -.761E+03 -.124E+02 0.100E+02 0.760E+03 0.980E-02 0.717E-01 0.233E+00 -.180E-02 -.546E-04 0.531E-02
0.152E+02 0.986E+01 -.802E+03 -.149E+02 -.970E+01 0.803E+03 -.286E+00 -.150E+00 -.688E-01 -.150E-02 0.373E-03 0.505E-02
0.531E+01 -.528E+01 -.778E+03 -.531E+01 0.527E+01 0.777E+03 0.260E-02 0.159E-01 0.383E+00 -.376E-03 -.562E-03 0.437E-02
-.107E+01 0.149E+02 -.774E+03 0.111E+01 -.149E+02 0.774E+03 -.301E-01 -.904E-02 0.412E+00 0.245E-04 -.110E-02 0.416E-02
-.148E+01 -.203E+01 -.784E+03 0.150E+01 0.204E+01 0.784E+03 -.231E-01 -.288E-03 0.425E+00 0.153E-04 -.992E-03 0.417E-02
0.374E+01 0.103E+02 -.783E+03 -.376E+01 -.103E+02 0.783E+03 0.182E-01 0.368E-01 0.380E+00 -.108E-02 -.521E-03 0.450E-02
0.586E+01 -.605E+01 -.772E+03 -.582E+01 0.607E+01 0.771E+03 -.391E-01 -.143E-01 0.484E+00 -.623E-03 -.862E-03 0.387E-02
-.124E+02 -.836E+01 -.766E+03 0.124E+02 0.834E+01 0.766E+03 0.226E-02 0.389E-01 0.369E+00 0.188E-02 0.198E-03 0.525E-02
-.138E+02 0.112E+02 -.743E+03 0.138E+02 -.113E+02 0.742E+03 -.461E-02 0.973E-01 0.422E+00 0.149E-02 -.862E-04 0.553E-02
-.570E+01 -.133E+02 -.729E+03 0.572E+01 0.133E+02 0.729E+03 -.159E-01 -.363E-01 0.327E+00 0.314E-03 0.583E-03 0.626E-02
-.507E+01 0.455E+01 -.775E+03 0.512E+01 -.462E+01 0.775E+03 -.506E-01 0.791E-01 0.477E+00 0.120E-02 0.583E-03 0.458E-02
-.616E+01 -.106E+02 -.772E+03 0.615E+01 0.106E+02 0.771E+03 0.181E-01 -.220E-01 0.447E+00 0.871E-03 0.627E-03 0.482E-02
0.917E+00 0.986E+00 -.784E+03 -.936E+00 -.945E+00 0.784E+03 0.138E-01 -.400E-01 0.416E+00 0.144E-03 0.966E-03 0.409E-02
0.169E+01 -.151E+02 -.756E+03 -.175E+01 0.152E+02 0.755E+03 0.586E-01 -.646E-01 0.543E+00 -.268E-03 0.726E-03 0.439E-02
-.340E+01 0.512E+01 -.781E+03 0.342E+01 -.512E+01 0.781E+03 -.137E-01 0.431E-02 0.362E+00 0.912E-03 0.208E-03 0.399E-02
-.214E+02 0.295E+02 -.238E+04 0.215E+02 -.298E+02 0.238E+04 -.887E-01 0.286E+00 0.233E+01 0.131E-03 0.517E-03 0.133E-03
0.130E+02 0.740E+02 -.258E+04 -.129E+02 -.744E+02 0.258E+04 -.514E-01 0.367E+00 0.993E+00 -.633E-03 0.602E-04 -.219E-03
0.635E+02 0.412E+02 -.248E+04 -.641E+02 -.416E+02 0.247E+04 0.535E+00 0.397E+00 0.237E+01 -.111E-02 0.363E-03 -.753E-03
-.278E+02 0.607E+02 -.259E+04 0.278E+02 -.608E+02 0.259E+04 -.362E-01 0.112E+00 0.609E+00 0.673E-03 0.139E-03 -.100E-03
0.119E+02 -.850E+02 -.250E+04 -.118E+02 0.855E+02 0.250E+04 -.106E+00 -.524E+00 0.853E+00 -.461E-03 -.430E-03 0.598E-04
0.534E+01 -.215E+02 -.262E+04 -.536E+01 0.215E+02 0.262E+04 0.210E-01 -.228E-01 0.877E+00 -.265E-03 -.174E-03 -.247E-03
0.450E+02 -.468E+02 -.258E+04 -.452E+02 0.470E+02 0.258E+04 0.156E+00 -.265E+00 0.740E+00 -.473E-03 -.824E-03 -.668E-03
0.310E+01 0.945E+01 -.263E+04 -.311E+01 -.949E+01 0.263E+04 0.590E-02 0.431E-01 0.940E+00 -.118E-04 -.952E-03 -.406E-03
0.260E+02 0.361E+02 -.263E+04 -.261E+02 -.364E+02 0.263E+04 0.942E-01 0.247E+00 0.107E+01 -.504E-03 0.711E-03 -.882E-03
0.273E+02 0.972E+01 -.261E+04 -.276E+02 -.974E+01 0.261E+04 0.264E+00 0.179E-01 0.105E+01 -.281E-04 0.251E-03 -.125E-02
-.114E+02 0.196E+02 -.263E+04 0.114E+02 -.197E+02 0.263E+04 -.678E-02 0.174E-01 0.917E+00 0.474E-03 0.919E-03 -.980E-03
-.606E+02 0.129E+02 -.256E+04 0.608E+02 -.129E+02 0.256E+04 -.243E+00 0.191E-01 0.659E+00 0.102E-02 0.425E-03 -.628E-03
-.669E+01 -.356E+01 -.263E+04 0.671E+01 0.356E+01 0.263E+04 -.215E-01 0.318E-02 0.943E+00 -.128E-03 -.458E-03 -.783E-03
-.430E+02 -.664E+02 -.255E+04 0.431E+02 0.665E+02 0.255E+04 -.140E+00 -.638E-01 0.338E+00 0.667E-03 -.181E-03 -.379E-03
-.155E+01 -.348E+02 -.262E+04 0.161E+01 0.348E+02 0.262E+04 -.579E-01 -.229E-01 0.916E+00 0.412E-03 0.310E-03 -.567E-03
-.156E+02 -.251E+02 -.262E+04 0.156E+02 0.251E+02 0.262E+04 0.163E-01 0.604E-02 0.942E+00 0.283E-03 -.740E-03 -.109E-02
-.599E+02 0.775E+02 -.284E+03 0.651E+02 -.839E+02 0.283E+03 -.512E+01 0.627E+01 0.130E+01 0.192E-04 -.716E-05 -.397E-03
-.492E+02 -.765E+02 -.275E+03 0.531E+02 0.833E+02 0.273E+03 -.389E+01 -.666E+01 0.224E+01 0.170E-04 0.301E-04 -.429E-03
-.457E+02 0.886E+01 -.310E+03 0.536E+02 -.964E+01 0.310E+03 -.782E+01 0.747E+00 -.710E+00 -.113E-03 -.476E-05 -.381E-03
0.349E+02 -.886E+02 -.313E+03 -.368E+02 0.966E+02 0.313E+03 0.189E+01 -.798E+01 -.163E+00 -.826E-04 -.316E-04 -.346E-03
0.962E+00 0.345E+02 -.175E+04 -.388E+02 -.362E+02 0.177E+04 0.378E+02 0.162E+01 -.157E+02 -.124E-03 0.107E-03 -.275E-02
0.148E+03 0.435E+02 -.187E+04 -.176E+03 -.775E+02 0.188E+04 0.280E+02 0.337E+02 -.413E+01 -.647E-03 -.171E-03 -.242E-02
-.310E+03 0.351E+02 -.145E+04 0.360E+03 -.365E+02 0.144E+04 -.493E+02 0.153E+01 0.865E+01 0.114E-02 -.106E-04 -.600E-04
0.152E+03 -.246E+03 -.146E+04 -.178E+03 0.288E+03 0.146E+04 0.265E+02 -.422E+02 -.253E+01 -.506E-03 0.103E-02 0.247E-03
0.883E+02 0.205E+03 -.151E+04 -.921E+02 -.212E+03 0.151E+04 0.340E+01 0.675E+01 -.199E+01 0.880E-04 -.810E-04 0.174E-03
-----------------------------------------------------------------------------------------------
-.316E+02 0.569E+01 0.131E+02 0.782E-12 -.284E-12 0.205E-10 0.316E+02 -.569E+01 -.132E+02 -.193E-03 0.822E-03 0.172E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04845 6.38609 29.05028 0.001199 -0.000433 -0.026885
9.66386 8.78441 29.04706 0.001104 -0.002256 -0.021436
8.27934 6.38666 29.04887 -0.001030 -0.001520 -0.037628
6.89192 8.78728 29.04278 -0.000115 -0.001715 -0.033035
12.43589 3.98434 0.00719 -0.000097 -0.001870 -0.023884
11.05002 1.58594 29.04975 -0.002947 -0.002375 -0.030812
9.66486 3.98385 29.04649 -0.000218 -0.002485 -0.032528
2.73559 1.58631 0.00953 -0.001192 -0.001535 -0.024681
15.20538 8.78746 29.04270 0.001944 0.003085 -0.028971
13.81931 6.38513 29.05225 0.000143 0.003231 -0.027349
12.43491 8.78510 29.04600 0.000713 -0.001278 -0.029299
5.50499 6.38629 29.04737 0.003374 -0.000043 -0.032961
8.27879 1.58259 29.04833 0.004186 -0.000970 -0.032260
6.89166 3.98314 29.04698 0.003220 -0.000189 -0.026568
5.50495 1.58300 0.00521 0.003897 -0.002808 -0.026454
4.11826 3.98331 0.00726 0.002291 -0.000956 -0.031813
12.43587 7.18212 2.28949 -0.000337 -0.001005 0.037980
11.05286 4.78359 2.29096 0.002354 0.005648 0.028552
9.66595 7.18317 2.29244 0.001052 0.003743 0.030105
13.82604 4.78155 2.30596 0.012043 -0.003395 0.052527
11.04967 9.58306 2.29088 -0.004287 0.001590 0.036683
4.12388 2.38760 2.31329 -0.003736 0.012022 0.041811
8.28233 9.58634 2.28790 0.004229 0.002438 0.033766
12.44899 2.38913 2.30610 0.011249 0.008249 0.042172
8.27989 4.78190 2.28088 0.006382 0.009337 0.022183
6.89388 7.18601 2.28027 0.006257 0.004009 0.026484
5.50659 4.78264 2.28956 -0.013466 -0.000861 0.043778
15.20703 7.18190 2.28234 0.003170 -0.007370 0.038222
9.66827 2.38389 2.28919 0.004800 -0.003543 0.027121
13.82165 9.58636 2.28793 0.006726 0.006163 0.025697
6.88813 2.38463 2.28984 -0.006373 0.004658 0.031843
16.59669 9.59072 2.28190 0.000037 0.004324 0.028586
5.49832 3.18649 4.56614 -0.010342 -0.000117 -0.031798
4.12306 5.58244 4.55977 -0.000003 0.006058 -0.020914
2.75259 3.19045 4.60190 0.006629 0.009532 -0.007485
12.43490 5.58023 4.55605 0.001173 0.003978 -0.006053
6.89392 0.78362 4.55049 0.004355 0.007979 -0.013011
11.05384 7.98164 4.55048 0.002809 0.009300 -0.012520
4.12026 0.77770 4.55952 0.000421 0.008277 -0.007351
13.82638 7.98781 4.53976 0.002334 0.004068 -0.007029
9.66784 5.57599 4.54865 0.003779 0.009588 -0.022764
8.28375 3.17427 4.53318 -0.004939 0.014405 -0.002251
6.90013 5.59014 4.52833 -0.003704 -0.002041 -0.001259
11.06051 3.17675 4.54984 -0.005757 0.009503 -0.008690
8.27855 7.98775 4.54268 0.003081 0.006474 -0.015438
1.35470 0.78833 4.55204 -0.005004 0.002195 -0.012203
5.50661 7.99614 4.52705 -0.001972 -0.001477 -0.006272
9.66953 0.78461 4.55091 -0.000609 0.005026 -0.014234
6.89461 3.97995 6.78107 0.004782 0.003555 -0.039274
5.50632 1.56159 6.85190 0.000515 0.016610 -0.006866
4.09407 3.99139 6.91711 0.014841 -0.003874 -0.005666
8.28185 1.57283 6.85657 -0.003795 0.025014 -0.009147
5.51788 6.41237 6.80803 0.001167 -0.001845 0.012014
15.20976 8.78724 6.84790 -0.003141 0.008107 -0.013307
13.80775 6.40324 6.83827 -0.002551 0.003769 -0.000510
12.43656 8.78099 6.85174 0.001990 0.010559 -0.009486
2.72989 1.56483 6.86967 -0.006198 0.003383 -0.010244
12.41575 3.98230 6.86648 -0.002883 0.006694 -0.012607
11.05122 1.57754 6.85776 -0.012150 0.010191 -0.012682
9.67490 3.97801 6.84395 -0.032744 0.016663 0.005152
9.66638 8.77722 6.85534 -0.003456 0.005511 -0.015224
8.29287 6.39032 6.84323 -0.021915 -0.016674 0.010971
6.89732 8.78392 6.84513 -0.005909 0.000308 -0.013438
11.04866 6.38193 6.85666 -0.006628 0.011436 -0.015091
7.72498 3.50688 9.24371 0.046740 -0.126153 -0.077870
7.59391 5.04787 9.12766 0.059937 0.128767 -0.037794
5.29983 4.35747 9.32438 0.075844 -0.033354 0.038920
4.11776 5.37908 9.25506 -0.047200 0.017401 -0.007950
7.09901 4.24353 9.40522 -0.104592 -0.092578 0.119002
4.31618 4.42030 9.23758 -0.095285 -0.203652 -0.107476
8.72943 4.30258 11.75026 0.386900 0.132785 0.120125
6.58310 5.54785 12.06325 0.061210 0.174250 0.047924
7.30824 4.29727 12.00487 -0.344302 -0.221515 0.148852
-----------------------------------------------------------------------------------
total drift: 0.000164 0.000599 -0.001217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4878189124 eV
energy without entropy= -455.4890477719 energy(sigma->0) = -455.48822853
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.792
8 0.376 0.215 7.202 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 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.204 7.793
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.376 0.214 7.202 7.792
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 7.196 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 0.272 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 7.198 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 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.205 7.800
61 0.377 0.216 7.199 7.792
62 0.379 0.218 7.208 7.805
63 0.377 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.158 0.631 0.352 2.142
66 1.153 0.632 0.349 2.134
67 1.151 0.675 0.344 2.170
68 1.168 0.626 0.349 2.144
69 0.147 0.642 0.000 0.789
70 0.148 0.638 0.000 0.786
71 0.155 0.624 0.000 0.779
72 0.155 0.623 0.000 0.779
73 0.521 0.697 0.114 1.332
--------------------------------------------------
tot 29.44 21.42 462.34 513.19
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): 6356.738
User time (sec): 5083.304
System time (sec): 1273.435
Elapsed time (sec): 6362.496
Maximum memory used (kb): 221532.
Average memory used (kb): N/A
Minor page faults: 259354
Major page faults: 0
Voluntary context switches: 2951