./iterations/neb1_max2_image02_iter11_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 09:35:07
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 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 4 2.77 6 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 39 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 18 2.77 31 2.77 27 2.77 29 2.77 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 33 2.77 37 2.77 21 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.77 44 2.77 40 2.77 32 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.78 49 2.79 34 2.79 55 2.79 43 2.79
51 2.79 62 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 64 2.77 52 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.412 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.80 62 2.80
41 2.80
61 0.411 0.913 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.18 61 2.75 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.542 0.400 0.322- 69 1.04 66 1.67
66 0.452 0.562 0.301- 69 1.00 65 1.67 62 2.18 49 2.73
67 0.251 0.503 0.328- 70 1.00 68 1.58
68 0.104 0.640 0.327- 70 0.99 67 1.58 53 2.78
69 0.448 0.495 0.323- 66 1.00 65 1.04
70 0.151 0.539 0.320- 68 0.99 67 1.00
71 0.607 0.369 0.376-
72 0.325 0.506 0.395-
73 0.472 0.426 0.406-
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660852400 0.663104080 0.000666550
0.411076810 0.913064950 0.000495220
0.411049800 0.663150740 0.000645620
0.160832050 0.913156820 0.000819750
0.910869730 0.412947180 0.000716580
0.911220530 0.162756910 0.001015670
0.661134730 0.412927140 0.000751400
0.161129770 0.163078150 0.000771710
0.910860750 0.913060520 0.000955580
0.910601140 0.663199800 0.000543540
0.660867910 0.912955420 0.000721970
0.160815810 0.663136490 0.000497410
0.661115770 0.162674210 0.000884480
0.411224250 0.412791410 0.000638960
0.411086850 0.162849480 0.000931050
0.161033060 0.412822890 0.000641560
0.744468100 0.745922390 0.079772640
0.744890900 0.495627390 0.079719560
0.494605230 0.746234290 0.079615520
0.994532150 0.495862930 0.079459580
0.494724920 0.995805210 0.079935980
0.245031000 0.246206460 0.080041200
0.244695070 0.996468790 0.079615960
0.995229310 0.245746680 0.079936610
0.494809040 0.495770960 0.079465540
0.244373740 0.745997070 0.079461540
0.244698650 0.495671910 0.079367910
0.994533500 0.745753170 0.079623690
0.745005120 0.245438320 0.079835090
0.744429180 0.995838990 0.080034990
0.494652310 0.245831850 0.079928310
0.994835410 0.995535880 0.080211080
0.328542320 0.328777200 0.157661630
0.077852620 0.578558680 0.156715400
0.078231350 0.328596450 0.157610240
0.828056680 0.578285860 0.157303790
0.578069350 0.078845220 0.157891380
0.578026220 0.828927160 0.157685260
0.327950520 0.079284460 0.157779250
0.827792270 0.829481980 0.157483160
0.578921490 0.578620550 0.157013030
0.579341730 0.328265380 0.157158750
0.328299400 0.579100980 0.156539750
0.829414530 0.327566190 0.157467710
0.327053960 0.830889260 0.156856960
0.078092730 0.079041920 0.157877400
0.078068910 0.828977710 0.157650730
0.828474630 0.078608110 0.157944740
0.412050160 0.411007880 0.235246070
0.411644730 0.160833470 0.237121660
0.159614250 0.411591000 0.235927660
0.661975990 0.161311700 0.236956410
0.161130880 0.662722250 0.235112220
0.911037230 0.912089540 0.237170240
0.909573240 0.662783000 0.235555340
0.661259950 0.912049370 0.237072520
0.161270100 0.161368040 0.237127780
0.911070790 0.411687580 0.236802910
0.911666150 0.161475600 0.237268230
0.663399730 0.411518710 0.235959050
0.411357210 0.912674110 0.236883790
0.411983390 0.664803580 0.234537120
0.161447680 0.912618330 0.236950180
0.661588930 0.662266160 0.236818480
0.541886040 0.400376800 0.321920030
0.452090870 0.562428640 0.301227010
0.250687380 0.502988060 0.327969760
0.103674030 0.639911380 0.326918470
0.447736260 0.494687560 0.322673590
0.150840880 0.539281670 0.319760000
0.607051010 0.369398490 0.375515230
0.324829330 0.505566430 0.394960420
0.471824250 0.425664520 0.405965770
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.66085240 0.66310408 0.00066655
0.41107681 0.91306495 0.00049522
0.41104980 0.66315074 0.00064562
0.16083205 0.91315682 0.00081975
0.91086973 0.41294718 0.00071658
0.91122053 0.16275691 0.00101567
0.66113473 0.41292714 0.00075140
0.16112977 0.16307815 0.00077171
0.91086075 0.91306052 0.00095558
0.91060114 0.66319980 0.00054354
0.66086791 0.91295542 0.00072197
0.16081581 0.66313649 0.00049741
0.66111577 0.16267421 0.00088448
0.41122425 0.41279141 0.00063896
0.41108685 0.16284948 0.00093105
0.16103306 0.41282289 0.00064156
0.74446810 0.74592239 0.07977264
0.74489090 0.49562739 0.07971956
0.49460523 0.74623429 0.07961552
0.99453215 0.49586293 0.07945958
0.49472492 0.99580521 0.07993598
0.24503100 0.24620646 0.08004120
0.24469507 0.99646879 0.07961596
0.99522931 0.24574668 0.07993661
0.49480904 0.49577096 0.07946554
0.24437374 0.74599707 0.07946154
0.24469865 0.49567191 0.07936791
0.99453350 0.74575317 0.07962369
0.74500512 0.24543832 0.07983509
0.74442918 0.99583899 0.08003499
0.49465231 0.24583185 0.07992831
0.99483541 0.99553588 0.08021108
0.32854232 0.32877720 0.15766163
0.07785262 0.57855868 0.15671540
0.07823135 0.32859645 0.15761024
0.82805668 0.57828586 0.15730379
0.57806935 0.07884522 0.15789138
0.57802622 0.82892716 0.15768526
0.32795052 0.07928446 0.15777925
0.82779227 0.82948198 0.15748316
0.57892149 0.57862055 0.15701303
0.57934173 0.32826538 0.15715875
0.32829940 0.57910098 0.15653975
0.82941453 0.32756619 0.15746771
0.32705396 0.83088926 0.15685696
0.07809273 0.07904192 0.15787740
0.07806891 0.82897771 0.15765073
0.82847463 0.07860811 0.15794474
0.41205016 0.41100788 0.23524607
0.41164473 0.16083347 0.23712166
0.15961425 0.41159100 0.23592766
0.66197599 0.16131170 0.23695641
0.16113088 0.66272225 0.23511222
0.91103723 0.91208954 0.23717024
0.90957324 0.66278300 0.23555534
0.66125995 0.91204937 0.23707252
0.16127010 0.16136804 0.23712778
0.91107079 0.41168758 0.23680291
0.91166615 0.16147560 0.23726823
0.66339973 0.41151871 0.23595905
0.41135721 0.91267411 0.23688379
0.41198339 0.66480358 0.23453712
0.16144768 0.91261833 0.23695018
0.66158893 0.66226616 0.23681848
0.54188604 0.40037680 0.32192003
0.45209087 0.56242864 0.30122701
0.25068738 0.50298806 0.32796976
0.10367403 0.63991138 0.32691847
0.44773626 0.49468756 0.32267359
0.15084088 0.53928167 0.31976000
0.60705101 0.36939849 0.37551523
0.32482933 0.50556643 0.39496042
0.47182425 0.42566452 0.40596577
position of ions in cartesian coordinates (Angst):
11.00268768 6.36681799 0.01936489
9.61909631 8.76682639 0.01438734
8.23341012 6.36726600 0.01875682
6.84516719 8.76770848 0.02381571
12.38787251 3.96492740 0.02081838
11.00484473 1.56271640 0.02950766
9.61897468 3.96473498 0.02182998
2.69044495 1.56580080 0.02242004
15.16012587 8.76678385 0.02776190
13.77215738 6.36773705 0.01579115
12.38789786 8.76577473 0.02097497
5.45901213 6.36712917 0.01445096
8.23150005 1.56192236 0.02569628
6.84748999 3.96343177 0.01856333
5.46042625 1.56360522 0.02704925
4.07382002 3.96373402 0.01863887
12.38882561 7.16200101 2.31758759
11.00601552 4.75878445 2.31604549
9.62035018 7.16499573 2.31302287
13.77506857 4.76104599 2.30849244
11.00516090 9.56126001 2.32233301
4.08146698 2.36396030 2.32538990
8.23678371 9.56763140 2.31303566
12.39629118 2.35954570 2.32235131
8.23417905 4.76016294 2.30866559
6.84474389 7.16271805 2.30854938
5.46068131 4.75921191 2.30582921
15.16033740 7.16037624 2.31326023
9.62037146 2.35658497 2.31940191
13.77379409 9.56158435 2.32520949
6.84691663 2.36036347 2.32211018
16.54834242 9.55867403 2.33032533
5.46507527 3.15676627 4.58045060
4.07035482 5.55505225 4.55296034
2.68890082 3.15503079 4.57895760
12.38627916 5.55243276 4.57005449
6.84607103 0.75703525 4.58712539
11.00363401 7.95897433 4.58113711
4.07546370 0.76125263 4.58386775
13.77584062 7.96430146 4.57526562
9.62599779 5.55564630 4.56160721
8.24282577 3.15185201 4.56584073
6.85003921 5.56025916 4.54785728
11.01148174 3.14513871 4.57481676
8.23200669 7.97781351 4.55707300
1.30397109 0.75892388 4.58671924
5.46093798 7.95945969 4.58013393
9.62097469 0.75475863 4.58867563
6.84675986 3.94630714 6.83446570
5.45543576 1.54424842 6.88895612
4.05126090 3.95190598 6.85426754
8.23348422 1.54884017 6.88415521
5.46020896 6.36315183 6.83057704
15.15669990 8.75746095 6.89036748
13.75845064 6.36373513 6.84345074
12.38722172 8.75707526 6.88752848
2.68252086 1.54938112 6.88913392
12.38311912 3.95283330 6.87969566
11.00268240 1.55041386 6.89321433
9.63627894 3.95121189 6.85517949
9.62003848 8.76307373 6.88204542
8.25292317 6.38313580 6.81386900
6.84900752 8.76253815 6.88397421
11.00620855 6.35877267 6.88014801
8.22730431 3.84423243 9.35255328
8.13008047 5.40017908 8.75137115
5.56763446 4.82945819 9.52831253
4.69673976 6.14413243 9.49777002
7.70628211 4.74976063 9.37444602
4.66183818 5.17793261 9.28979920
8.77805507 3.54679306 10.90962311
6.40393185 4.85421450 11.47455277
7.59071751 4.08703340 11.79428473
--------------------------------------------------------------------------------------------------------
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 4619 (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 : 8992
total energy-change (2. order) : 0.4220352E+04 (-0.2537928E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14410.922529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005126 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741826
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403517.90787609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19978209
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00231608
eigenvalues EBANDS = 2474.86740067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.35160533 eV
energy without entropy = 4220.35392141 energy(sigma->0) = 4220.35237735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4323815E+04 (-0.3921518E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14410.922529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005126 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741826
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403517.90787609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19978209
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00018819
eigenvalues EBANDS = -1848.94962911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.46329656 eV
energy without entropy = -103.46310837 energy(sigma->0) = -103.46323383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3229582E+03 (-0.3014491E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14410.922529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005126 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741826
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403517.90787609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19978209
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01010314
eigenvalues EBANDS = -2171.91815705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.42153317 eV
energy without entropy = -426.43163631 energy(sigma->0) = -426.42490089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.8526120E+01 (-0.8425397E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14410.922529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005126 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741826
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403517.90787609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19978209
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01083722
eigenvalues EBANDS = -2180.44501116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94765321 eV
energy without entropy = -434.95849043 energy(sigma->0) = -434.95126561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2933329E+00 (-0.2926400E+00)
number of electron 674.0000009 magnetization 69.8674437
augmentation part 188.2726249 magnetization 53.6546645
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14410.922529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97930E+01 rms(broyden)= 0.97926E+01
rms(prec ) = 0.98715E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741826
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403517.90787609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19978209
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01085479
eigenvalues EBANDS = -2180.73836168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24098615 eV
energy without entropy = -435.25184094 energy(sigma->0) = -435.24460442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.4522562E+02 (-0.1111237E+02)
number of electron 674.0000009 magnetization 67.4764517
augmentation part 199.6476400 magnetization 50.6096774
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.890883 electrons x Angstroem
Tr[quadrupol] -14397.922373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023219 eV
added-field ion interaction 10.148317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74644E+01 rms(broyden)= 0.74635E+01
rms(prec ) = 0.81102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.77739032
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -402676.24543509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58664693
PAW double counting = 51921.28520827 -50213.19821831
entropy T*S EENTRO = -0.00305870
eigenvalues EBANDS = -2901.90317015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.01536396 eV
energy without entropy = -390.01230525 energy(sigma->0) = -390.01434439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.4309461E+03 (-0.4363574E+02)
number of electron 674.0000008 magnetization 66.0728433
augmentation part 181.4745252 magnetization 46.3845622
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.826078 electrons x Angstroem
Tr[quadrupol] -14419.703465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.363173 eV
added-field ion interaction -77.757901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14914E+02 rms(broyden)= 0.14914E+02
rms(prec ) = 0.20385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5558
0.9755 0.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.53121771
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403497.32169310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.60345006
PAW double counting = 55258.85011699 -53578.73462581
entropy T*S EENTRO = 0.00266320
eigenvalues EBANDS = -2385.57783777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -820.96143596 eV
energy without entropy = -820.96409916 energy(sigma->0) = -820.96232369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9934
total energy-change (2. order) : 0.3318932E+03 (-0.1061088E+02)
number of electron 674.0000009 magnetization 62.9174635
augmentation part 194.9768988 magnetization 51.9489983
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.326031 electrons x Angstroem
Tr[quadrupol] -14415.803385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051442 eV
added-field ion interaction 30.930790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88886E+01 rms(broyden)= 0.88882E+01
rms(prec ) = 0.10017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
1.3326 0.3209 0.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.53164081
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403322.63479855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09036113
PAW double counting = 57003.16110982 -55346.10236652
entropy T*S EENTRO = 0.01189614
eigenvalues EBANDS = -2314.81131335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -489.06819775 eV
energy without entropy = -489.08009390 energy(sigma->0) = -489.07216313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) : 0.7210963E+02 (-0.6977008E+01)
number of electron 674.0000009 magnetization 59.7263745
augmentation part 200.1653074 magnetization 50.5848960
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.625908 electrons x Angstroem
Tr[quadrupol] -14393.044742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011461 eV
added-field ion interaction -18.334808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59327E+01 rms(broyden)= 0.59326E+01
rms(prec ) = 0.80873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
1.7540 0.6723 0.3374 0.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.30602313
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -402603.09683800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.02506082
PAW double counting = 59970.49800754 -58347.03266283
entropy T*S EENTRO = -0.00392294
eigenvalues EBANDS = -2885.33950535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95856486 eV
energy without entropy = -416.95464192 energy(sigma->0) = -416.95725721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.4681809E+02 (-0.3422725E+01)
number of electron 674.0000009 magnetization 57.4845814
augmentation part 200.2128308 magnetization 41.6621726
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.620386 electrons x Angstroem
Tr[quadrupol] -14417.777178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.076815 eV
added-field ion interaction -57.135441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29267E+01 rms(broyden)= 0.29266E+01
rms(prec ) = 0.38902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7286
1.9140 0.6424 0.6424 0.3239 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.44003689
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403221.50512314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.78409231
PAW double counting = 60921.41198204 -59294.74012319
entropy T*S EENTRO = 0.01525078
eigenvalues EBANDS = -2190.23186190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.14047344 eV
energy without entropy = -370.15572422 energy(sigma->0) = -370.14555703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10386
total energy-change (2. order) :-0.1204819E+02 (-0.1669169E+01)
number of electron 674.0000009 magnetization 56.2640174
augmentation part 200.9134668 magnetization 39.7925678
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.346611 electrons x Angstroem
Tr[quadrupol] -14421.525939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003515 eV
added-field ion interaction 11.187475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37841E+01 rms(broyden)= 0.37831E+01
rms(prec ) = 0.50389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
2.1635 0.6654 0.5047 0.5047 0.1205 0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.83625280
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403238.06385542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66260335
PAW double counting = 61537.61766784 -59916.12255040
entropy T*S EENTRO = -0.00256590
eigenvalues EBANDS = -2245.80148988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.18866484 eV
energy without entropy = -382.18609894 energy(sigma->0) = -382.18780954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.9088646E+01 (-0.4744173E+00)
number of electron 674.0000010 magnetization 55.0275614
augmentation part 200.9908816 magnetization 40.1572809
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.464944 electrons x Angstroem
Tr[quadrupol] -14415.980734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006324 eV
added-field ion interaction 15.006886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23780E+01 rms(broyden)= 0.23779E+01
rms(prec ) = 0.29483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
2.0829 0.5693 0.5693 0.5514 0.5514 0.1205 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.65285426
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403136.48816411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98873352
PAW double counting = 61954.97221731 -60338.71892083
entropy T*S EENTRO = -0.01124439
eigenvalues EBANDS = -2336.18076728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.10001874 eV
energy without entropy = -373.08877435 energy(sigma->0) = -373.09627061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.2824603E+01 (-0.1555428E+00)
number of electron 674.0000009 magnetization 54.1045674
augmentation part 201.0858669 magnetization 38.4429478
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.546940 electrons x Angstroem
Tr[quadrupol] -14412.644573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008752 eV
added-field ion interaction 22.549042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15844E+01 rms(broyden)= 0.15843E+01
rms(prec ) = 0.19246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
2.0806 0.6743 0.6743 0.1205 0.4409 0.4409 0.2865 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.19258258
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403057.18587438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.02162004
PAW double counting = 61751.68568451 -60133.05006907
entropy T*S EENTRO = -0.01482446
eigenvalues EBANDS = -2422.60980761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.27541562 eV
energy without entropy = -370.26059116 energy(sigma->0) = -370.27047413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) :-0.2646094E+01 (-0.1093675E+00)
number of electron 674.0000009 magnetization 51.4280724
augmentation part 200.9836278 magnetization 35.6497394
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.555099 electrons x Angstroem
Tr[quadrupol] -14410.458419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009015 eV
added-field ion interaction 21.229203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13120E+01 rms(broyden)= 0.13120E+01
rms(prec ) = 0.14560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6740
2.1030 0.9292 0.9292 0.5576 0.4685 0.4685 0.1205 0.2925 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.87248061
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403021.31142174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.16454561
PAW double counting = 61748.70073814 -60129.74477196
entropy T*S EENTRO = -0.00954832
eigenvalues EBANDS = -2457.27880508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.92150996 eV
energy without entropy = -372.91196164 energy(sigma->0) = -372.91832718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.8427311E+01 (-0.2368470E+00)
number of electron 674.0000009 magnetization 49.0845215
augmentation part 200.9935672 magnetization 33.7923829
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.442652 electrons x Angstroem
Tr[quadrupol] -14406.753614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005732 eV
added-field ion interaction 27.494500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15088E+01 rms(broyden)= 0.15086E+01
rms(prec ) = 0.18506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
2.0351 1.0196 1.0196 0.5923 0.5923 0.6834 0.4459 0.1205 0.2768 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.14105975
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -402956.32847038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.39006174
PAW double counting = 61850.39475295 -60231.97391274
entropy T*S EENTRO = -0.01303729
eigenvalues EBANDS = -2530.64454739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.34882059 eV
energy without entropy = -381.33578330 energy(sigma->0) = -381.34447482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.5480787E+01 (-0.2426827E+00)
number of electron 674.0000009 magnetization 47.3173982
augmentation part 200.4141261 magnetization 31.9026003
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.223936 electrons x Angstroem
Tr[quadrupol] -14409.366119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001467 eV
added-field ion interaction 15.913789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12642E+01 rms(broyden)= 0.12642E+01
rms(prec ) = 0.15716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
1.9674 1.0909 1.0909 0.9675 0.6306 0.6306 0.1205 0.3712 0.3712 0.2906
0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.56461472
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403050.66283451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.00968859
PAW double counting = 61792.44967788 -60171.48646151
entropy T*S EENTRO = -0.00501136
eigenvalues EBANDS = -2429.38455422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.82960763 eV
energy without entropy = -386.82459627 energy(sigma->0) = -386.82793718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10767
total energy-change (2. order) :-0.2189725E+01 (-0.1267146E+00)
number of electron 674.0000009 magnetization 45.1283127
augmentation part 200.1011928 magnetization 30.0953440
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.150161 electrons x Angstroem
Tr[quadrupol] -14411.332814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000660 eV
added-field ion interaction 5.742743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88516E+00 rms(broyden)= 0.88514E+00
rms(prec ) = 0.10509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
1.8939 1.8939 0.9288 0.9288 0.6585 0.6585 0.4452 0.4452 0.1205 0.2866
0.2437 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.39437620
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403118.44238966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.42433394
PAW double counting = 61740.18468136 -60117.98812976
entropy T*S EENTRO = -0.00625794
eigenvalues EBANDS = -2353.27122001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01933309 eV
energy without entropy = -389.01307515 energy(sigma->0) = -389.01724711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.3433543E+01 (-0.8723849E-01)
number of electron 674.0000009 magnetization 43.6814636
augmentation part 200.1148155 magnetization 29.4762075
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.080358 electrons x Angstroem
Tr[quadrupol] -14412.013032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction 4.032244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74873E+00 rms(broyden)= 0.74872E+00
rms(prec ) = 0.89521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
2.0646 2.0646 0.6910 0.6910 0.8390 0.8390 0.4835 0.4835 0.1205 0.3320
0.2710 0.2590 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68434782
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403129.71346938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.79476558
PAW double counting = 61696.71393696 -60074.69370560
entropy T*S EENTRO = -0.00253148
eigenvalues EBANDS = -2340.92149237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.45287571 eV
energy without entropy = -392.45034424 energy(sigma->0) = -392.45203189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) :-0.1761333E+01 (-0.3293815E-01)
number of electron 674.0000009 magnetization 42.7057258
augmentation part 200.1085689 magnetization 28.7123384
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.087818 electrons x Angstroem
Tr[quadrupol] -14411.873463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction 4.930632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70455E+00 rms(broyden)= 0.70436E+00
rms(prec ) = 0.83571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
2.1110 2.1110 0.7392 0.7392 0.8048 0.8048 0.5173 0.5173 0.1205 0.3119
0.3119 0.2986 0.1931 0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.58269899
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403118.40984969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.33843342
PAW double counting = 61646.58890439 -60024.67402197
entropy T*S EENTRO = -0.01384771
eigenvalues EBANDS = -2353.31179848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.21420827 eV
energy without entropy = -394.20036056 energy(sigma->0) = -394.20959237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.1110296E+01 (-0.1957876E-01)
number of electron 674.0000009 magnetization 40.0902013
augmentation part 200.2998326 magnetization 26.8940321
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.175975 electrons x Angstroem
Tr[quadrupol] -14411.123558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000906 eV
added-field ion interaction 9.880262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68114E+00 rms(broyden)= 0.68104E+00
rms(prec ) = 0.80034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
2.1657 2.1657 0.9927 0.9927 0.7500 0.7500 0.6072 0.6072 0.4019 0.4019
0.1205 0.2849 0.2559 0.1921 0.2279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.53164853
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403092.75517236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.54028367
PAW double counting = 61602.93009394 -59980.96923672
entropy T*S EENTRO = -0.01331479
eigenvalues EBANDS = -2384.27407900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.32450395 eV
energy without entropy = -395.31118917 energy(sigma->0) = -395.32006569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.2445286E+01 (-0.5937554E-01)
number of electron 674.0000009 magnetization 37.5548829
augmentation part 200.3719033 magnetization 25.4100605
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.240944 electrons x Angstroem
Tr[quadrupol] -14410.901343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001698 eV
added-field ion interaction 13.528007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68564E+00 rms(broyden)= 0.68563E+00
rms(prec ) = 0.79417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
2.2971 2.2713 1.1873 1.1873 0.6600 0.6600 0.6200 0.6200 0.4681 0.4681
0.1205 0.3269 0.2782 0.2782 0.1923 0.2302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.17860070
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403080.20103197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.77113017
PAW double counting = 61549.92146344 -59927.94602071
entropy T*S EENTRO = -0.01504629
eigenvalues EBANDS = -2401.16415773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.76978963 eV
energy without entropy = -397.75474333 energy(sigma->0) = -397.76477420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11726
total energy-change (2. order) :-0.1975970E+01 (-0.4717908E-01)
number of electron 674.0000009 magnetization 32.1645851
augmentation part 200.3635292 magnetization 20.9013155
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.208506 electrons x Angstroem
Tr[quadrupol] -14411.414409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001272 eV
added-field ion interaction 10.462536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64805E+00 rms(broyden)= 0.64804E+00
rms(prec ) = 0.74138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8366
3.3774 2.4052 1.4337 1.4337 0.7364 0.7364 0.7513 0.5576 0.5576 0.4327
0.4327 0.1205 0.3230 0.2864 0.2414 0.1924 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.11355684
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403093.36433688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.30078986
PAW double counting = 61506.63433222 -59884.43953645
entropy T*S EENTRO = -0.01423883
eigenvalues EBANDS = -2385.66159932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.74575978 eV
energy without entropy = -399.73152095 energy(sigma->0) = -399.74101351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13394
total energy-change (2. order) :-0.4363879E+01 (-0.1852134E+00)
number of electron 674.0000009 magnetization 26.9969138
augmentation part 200.1792343 magnetization 17.6431977
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.034314 electrons x Angstroem
Tr[quadrupol] -14413.514857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 1.619445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49537E+00 rms(broyden)= 0.49535E+00
rms(prec ) = 0.53424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9319
5.2289 2.3111 1.5395 1.5395 0.7715 0.7715 0.7374 0.5791 0.5791 0.5153
0.4221 0.4221 0.1205 0.3160 0.2887 0.2405 0.1923 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27170324
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403140.89674209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.08767057
PAW double counting = 61378.48810643 -59755.10746428
entropy T*S EENTRO = -0.01466954
eigenvalues EBANDS = -2331.62351556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.10963848 eV
energy without entropy = -404.09496894 energy(sigma->0) = -404.10474863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13277
total energy-change (2. order) :-0.3953485E+01 (-0.1348976E+00)
number of electron 674.0000009 magnetization 27.0928759
augmentation part 199.2576850 magnetization 19.6552461
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.170650 electrons x Angstroem
Tr[quadrupol] -14415.886561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000852 eV
added-field ion interaction -8.053821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96424E+00 rms(broyden)= 0.96142E+00
rms(prec ) = 0.11102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
5.2073 2.3272 1.5452 1.5452 0.7713 0.7713 0.7386 0.5787 0.5787 0.5126
0.4219 0.4219 0.1205 0.3173 0.2885 0.2405 0.1923 0.1999 0.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.59761992
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403187.80278464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.09112355
PAW double counting = 61294.85836862 -59670.95428664
entropy T*S EENTRO = -0.02581199
eigenvalues EBANDS = -2276.51262554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.06312395 eV
energy without entropy = -408.03731196 energy(sigma->0) = -408.05451995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) : 0.6819257E+00 (-0.4839203E-02)
number of electron 674.0000009 magnetization 27.3908231
augmentation part 199.2550003 magnetization 19.8891013
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.192822 electrons x Angstroem
Tr[quadrupol] -14415.780215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001088 eV
added-field ion interaction -16.003956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95893E+00 rms(broyden)= 0.95883E+00
rms(prec ) = 0.11087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8650
5.2864 2.3003 1.4947 1.4947 0.7727 0.7727 0.7856 0.5763 0.5763 0.3177
0.4955 0.4339 0.4339 0.1205 0.3240 0.2869 0.2403 0.1926 0.1979 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.64724880
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403190.10954568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81598866
PAW double counting = 61298.71278168 -59674.85506646
entropy T*S EENTRO = -0.02830373
eigenvalues EBANDS = -2266.24957426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38119822 eV
energy without entropy = -407.35289449 energy(sigma->0) = -407.37176364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.2049130E+00 (-0.4302863E-02)
number of electron 674.0000009 magnetization 27.4916683
augmentation part 199.2642284 magnetization 19.7667389
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.206592 electrons x Angstroem
Tr[quadrupol] -14416.217238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001249 eV
added-field ion interaction -20.845205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96001E+00 rms(broyden)= 0.96000E+00
rms(prec ) = 0.10895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8356
5.2474 2.2953 1.4762 1.4762 0.7708 0.7708 0.5062 0.7947 0.5743 0.5743
0.4882 0.4338 0.4338 0.1205 0.3243 0.2874 0.2403 0.1922 0.1993 0.1708
0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.80583888
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403205.02075952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.95830032
PAW double counting = 61292.77866594 -59669.01465932
entropy T*S EENTRO = -0.02726328
eigenvalues EBANDS = -2246.75150699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.58611120 eV
energy without entropy = -407.55884793 energy(sigma->0) = -407.57702344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) :-0.2995141E+00 (-0.5671003E-03)
number of electron 674.0000009 magnetization 27.8800954
augmentation part 199.2644473 magnetization 20.1045455
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.195574 electrons x Angstroem
Tr[quadrupol] -14416.312836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001119 eV
added-field ion interaction -21.484099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96320E+00 rms(broyden)= 0.96320E+00
rms(prec ) = 0.10915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8272
5.2481 2.2832 1.4517 1.4517 0.8838 0.7664 0.7664 0.7883 0.5730 0.5730
0.5030 0.4311 0.4311 0.1205 0.2539 0.2539 0.3199 0.2884 0.2403 0.1922
0.1995 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.16707443
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403206.14572195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68043124
PAW double counting = 61293.38175540 -59669.63525760
entropy T*S EENTRO = -0.02690668
eigenvalues EBANDS = -2244.99227294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.88562534 eV
energy without entropy = -407.85871866 energy(sigma->0) = -407.87665644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10818
total energy-change (2. order) :-0.1899625E+00 (-0.1092779E-02)
number of electron 674.0000009 magnetization 29.1724495
augmentation part 199.2626300 magnetization 21.2127808
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.255415 electrons x Angstroem
Tr[quadrupol] -14416.493443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001909 eV
added-field ion interaction -19.674921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98212E+00 rms(broyden)= 0.98212E+00
rms(prec ) = 0.11190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8320
5.2552 2.3043 1.3959 1.4489 1.4489 0.7688 0.7688 0.7946 0.5773 0.5773
0.4756 0.4412 0.4412 0.3517 0.3517 0.1205 0.3211 0.2872 0.2401 0.1926
0.2003 0.2003 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.97546314
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403212.53480043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74455838
PAW double counting = 61296.00378788 -59672.33590206
entropy T*S EENTRO = -0.02512246
eigenvalues EBANDS = -2240.58884508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.07558788 eV
energy without entropy = -408.05046541 energy(sigma->0) = -408.06721372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14504
total energy-change (2. order) :-0.7488115E+00 (-0.1096941E-01)
number of electron 674.0000009 magnetization 31.2279291
augmentation part 199.2347138 magnetization 22.4904479
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.405152 electrons x Angstroem
Tr[quadrupol] -14417.828942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004802 eV
added-field ion interaction -23.956403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10168E+01 rms(broyden)= 0.10168E+01
rms(prec ) = 0.11625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
5.2139 2.4165 2.2688 1.4507 1.4507 0.7753 0.7753 0.8213 0.5772 0.5772
0.4902 0.4902 0.4891 0.4319 0.4319 0.1205 0.3186 0.2887 0.2722 0.2722
0.2404 0.1923 0.2003 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.69108749
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403250.61179991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.17951180
PAW double counting = 61273.28386094 -59649.53047573
entropy T*S EENTRO = -0.01622508
eigenvalues EBANDS = -2199.50563167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82439939 eV
energy without entropy = -408.80817431 energy(sigma->0) = -408.81899103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14854
total energy-change (2. order) :-0.5334994E+00 (-0.1241073E-01)
number of electron 674.0000009 magnetization 30.2689023
augmentation part 199.1970302 magnetization 20.6534077
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.521285 electrons x Angstroem
Tr[quadrupol] -14419.036791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007950 eV
added-field ion interaction -26.157318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10677E+01 rms(broyden)= 0.10677E+01
rms(prec ) = 0.12172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
5.2121 2.4350 2.2684 1.4509 1.4509 0.7753 0.7753 0.8214 0.5771 0.5771
0.4917 0.4917 0.4893 0.4318 0.4318 0.1205 0.3187 0.2887 0.2719 0.2719
0.2404 0.1923 0.2003 0.1700 0.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.48702508
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403292.06415048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84652359
PAW double counting = 61287.59807385 -59664.02667389
entropy T*S EENTRO = -0.00711205
eigenvalues EBANDS = -2156.87685767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35789879 eV
energy without entropy = -409.35078675 energy(sigma->0) = -409.35552811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) : 0.2358385E+00 (-0.2016832E-02)
number of electron 674.0000009 magnetization 21.9412011
augmentation part 199.2088700 magnetization 12.6856523
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.454678 electrons x Angstroem
Tr[quadrupol] -14418.623948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006048 eV
added-field ion interaction -21.458483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10467E+01 rms(broyden)= 0.10467E+01
rms(prec ) = 0.11914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
5.9869 2.2154 2.2154 2.2236 1.3810 1.3810 0.7788 0.7788 0.8248 0.5592
0.5592 0.5799 0.5799 0.5154 0.4289 0.4289 0.1205 0.3372 0.3372 0.2923
0.2923 0.2404 0.2283 0.1923 0.2006 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.18776127
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403274.16231372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.56895816
PAW double counting = 61276.83954884 -59653.14718437
entropy T*S EENTRO = -0.01003316
eigenvalues EBANDS = -2179.08407012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12206034 eV
energy without entropy = -409.11202718 energy(sigma->0) = -409.11871595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17685
total energy-change (2. order) : 0.4335947E+00 (-0.1364336E+00)
number of electron 674.0000009 magnetization 14.0561386
augmentation part 200.0493104 magnetization 9.1609703
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.132217 electrons x Angstroem
Tr[quadrupol] -14413.534733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction 5.451013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58493E+00 rms(broyden)= 0.58018E+00
rms(prec ) = 0.59721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
8.1594 2.7477 2.7477 2.1915 1.3124 1.3124 0.8004 0.8004 0.7887 0.5718
0.5718 0.5945 0.5945 0.4578 0.4578 0.4874 0.4541 0.1205 0.3212 0.2863
0.2863 0.2475 0.2421 0.2010 0.1923 0.1880 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.10279421
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403102.56673550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.57608891
PAW double counting = 61247.09029768 -59622.97832396
entropy T*S EENTRO = -0.02674184
eigenvalues EBANDS = -2375.57111789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68846562 eV
energy without entropy = -408.66172378 energy(sigma->0) = -408.67955167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17360
total energy-change (2. order) :-0.3143181E+01 (-0.7621770E-01)
number of electron 674.0000009 magnetization 10.1141129
augmentation part 200.1031118 magnetization 8.0689584
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.341858 electrons x Angstroem
Tr[quadrupol] -14412.623319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003419 eV
added-field ion interaction 25.313803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52798E+00 rms(broyden)= 0.52777E+00
rms(prec ) = 0.54842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
9.5655 2.8389 2.8389 2.2291 1.3281 1.3281 0.8214 0.8214 0.7720 0.5731
0.5731 0.6096 0.6096 0.5012 0.5012 0.4144 0.4144 0.1205 0.3070 0.3070
0.3012 0.2813 0.2527 0.2389 0.2000 0.1921 0.1921 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.96267674
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403034.05133854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06370973
PAW double counting = 61188.07874397 -59563.88665721
entropy T*S EENTRO = 0.00969756
eigenvalues EBANDS = -2464.69375139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83164637 eV
energy without entropy = -411.84134393 energy(sigma->0) = -411.83487889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15797
total energy-change (2. order) :-0.1328379E+01 (-0.1843921E-01)
number of electron 674.0000009 magnetization 6.9243763
augmentation part 200.1178613 magnetization 5.4204753
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.320813 electrons x Angstroem
Tr[quadrupol] -14413.481741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003011 eV
added-field ion interaction 28.541394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47590E+00 rms(broyden)= 0.47588E+00
rms(prec ) = 0.54511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
10.9361 2.7938 2.7938 2.1010 1.3899 1.3899 0.8380 0.8380 0.8326 0.5874
0.5874 0.6147 0.6147 0.5403 0.5403 0.4522 0.4522 0.4565 0.1205 0.3097
0.3097 0.3129 0.2881 0.2401 0.2401 0.1923 0.2005 0.1669 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.19067544
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403031.92628235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90564405
PAW double counting = 61130.14611317 -59505.78258652
entropy T*S EENTRO = 0.01385584
eigenvalues EBANDS = -2470.39271750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.16002510 eV
energy without entropy = -413.17388094 energy(sigma->0) = -413.16464371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15852
total energy-change (2. order) :-0.8955673E+00 (-0.1888272E-01)
number of electron 674.0000009 magnetization 6.2587753
augmentation part 200.1365848 magnetization 5.1911949
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.331577 electrons x Angstroem
Tr[quadrupol] -14412.938740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003216 eV
added-field ion interaction 30.488316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40094E+00 rms(broyden)= 0.40093E+00
rms(prec ) = 0.43480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
12.2003 2.7355 2.7355 2.0089 1.5091 1.5091 0.8462 0.8462 0.6920 0.6624
0.6624 0.5924 0.5924 0.5873 0.5873 0.5341 0.4475 0.4475 0.4358 0.1205
0.3152 0.3152 0.3067 0.2765 0.2425 0.2376 0.1923 0.2005 0.1665 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.13739257
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403002.12818719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28395451
PAW double counting = 61167.74509907 -59543.80606879
entropy T*S EENTRO = 0.00446619
eigenvalues EBANDS = -2501.97752156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05559244 eV
energy without entropy = -414.06005863 energy(sigma->0) = -414.05708117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14712
total energy-change (2. order) :-0.1356690E+00 (-0.6547798E-02)
number of electron 674.0000009 magnetization 4.9377897
augmentation part 200.1324725 magnetization 3.9604667
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.255109 electrons x Angstroem
Tr[quadrupol] -14413.089112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001904 eV
added-field ion interaction 23.457168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39812E+00 rms(broyden)= 0.39811E+00
rms(prec ) = 0.43570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
13.9869 2.6948 2.6948 1.9910 1.6638 1.6638 0.9291 0.9291 0.7587 0.7587
0.6323 0.6323 0.5777 0.5777 0.5814 0.5814 0.5287 0.4310 0.4310 0.1205
0.3173 0.3173 0.3056 0.2840 0.2445 0.2392 0.1923 0.2005 0.1960 0.1709
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.10755667
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403005.11828750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15954131
PAW double counting = 61205.15955293 -59581.63593809
entropy T*S EENTRO = 0.00363813
eigenvalues EBANDS = -2491.55259762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19126141 eV
energy without entropy = -414.19489953 energy(sigma->0) = -414.19247411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14789
total energy-change (2. order) :-0.9832183E-01 (-0.8041664E-02)
number of electron 674.0000009 magnetization 3.3058850
augmentation part 200.1151177 magnetization 2.5617319
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.068426 electrons x Angstroem
Tr[quadrupol] -14414.283810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 6.087592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34223E+00 rms(broyden)= 0.34220E+00
rms(prec ) = 0.37491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
17.2311 2.5993 2.5993 1.9553 1.8960 1.8960 1.1087 1.1087 0.7869 0.7869
0.5824 0.5824 0.6185 0.6185 0.6668 0.5475 0.5475 0.4238 0.4238 0.1205
0.3801 0.3179 0.3150 0.3150 0.2837 0.2422 0.2392 0.1923 0.2005 0.1776
0.1681 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73974738
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403032.19104148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85171186
PAW double counting = 61204.12710837 -59580.91868232
entropy T*S EENTRO = 0.00253505
eigenvalues EBANDS = -2446.58623487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28958323 eV
energy without entropy = -414.29211829 energy(sigma->0) = -414.29042825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14904
total energy-change (2. order) :-0.1781523E+00 (-0.6647389E-02)
number of electron 674.0000009 magnetization 3.9421774
augmentation part 200.1661675 magnetization 3.5088629
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.028174 electrons x Angstroem
Tr[quadrupol] -14415.111762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -2.506539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31650E+00 rms(broyden)= 0.31649E+00
rms(prec ) = 0.35267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
19.1840 2.6443 2.6443 2.1316 2.1316 1.7016 1.1934 1.1934 0.8055 0.8055
0.7230 0.5832 0.5832 0.6090 0.6090 0.5646 0.5646 0.4367 0.4367 0.4355
0.1205 0.3247 0.3071 0.3071 0.2859 0.2597 0.2435 0.2397 0.1923 0.2005
0.1744 0.1673 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.14572984
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403038.90838161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49115973
PAW double counting = 61187.83500647 -59564.92338434
entropy T*S EENTRO = 0.00187981
eigenvalues EBANDS = -2430.79501819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46773554 eV
energy without entropy = -414.46961534 energy(sigma->0) = -414.46836214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14307
total energy-change (2. order) : 0.5933086E-01 (-0.6724030E-02)
number of electron 674.0000009 magnetization 4.3273701
augmentation part 200.1443805 magnetization 3.7552360
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.202378 electrons x Angstroem
Tr[quadrupol] -14416.275837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001198 eV
added-field ion interaction -17.400878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24434E+00 rms(broyden)= 0.24432E+00
rms(prec ) = 0.26742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
19.5179 2.6815 2.6815 2.1479 2.1479 1.6477 1.2492 1.2492 0.8080 0.8080
0.7415 0.5844 0.5844 0.6114 0.6114 0.5918 0.5918 0.4480 0.4480 0.4211
0.4211 0.1205 0.3155 0.3155 0.3047 0.2870 0.2426 0.2426 0.2388 0.1923
0.2005 0.1737 0.1668 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.25021625
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403072.45984577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22043836
PAW double counting = 61202.62864024 -59580.11215131
entropy T*S EENTRO = 0.00369608
eigenvalues EBANDS = -2381.62467129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40840467 eV
energy without entropy = -414.41210075 energy(sigma->0) = -414.40963670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13244
total energy-change (2. order) :-0.1520639E+00 (-0.4263641E-02)
number of electron 674.0000009 magnetization 3.8225799
augmentation part 200.1179861 magnetization 3.1964776
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.316801 electrons x Angstroem
Tr[quadrupol] -14417.078697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002936 eV
added-field ion interaction -27.239226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22068E+00 rms(broyden)= 0.22067E+00
rms(prec ) = 0.23669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
19.9047 2.6712 2.6712 2.0771 2.0771 1.7472 1.2889 1.2889 0.8097 0.8097
0.7387 0.6573 0.6573 0.5761 0.5761 0.6046 0.6046 0.4706 0.4706 0.4127
0.4127 0.1205 0.3348 0.3348 0.3077 0.2914 0.2651 0.2469 0.2385 0.2340
0.1923 0.2005 0.1744 0.1670 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.41013008
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403097.21593432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85619640
PAW double counting = 61206.13378672 -59583.78927430
entropy T*S EENTRO = 0.00510843
eigenvalues EBANDS = -2346.64575439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56046861 eV
energy without entropy = -414.56557704 energy(sigma->0) = -414.56217142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12126
total energy-change (2. order) :-0.5218414E-01 (-0.2004575E-02)
number of electron 674.0000009 magnetization 2.9765628
augmentation part 200.1112753 magnetization 2.4538786
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.385512 electrons x Angstroem
Tr[quadrupol] -14417.644415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004348 eV
added-field ion interaction -31.996917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20245E+00 rms(broyden)= 0.20244E+00
rms(prec ) = 0.21867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
20.5140 2.6433 2.6433 1.9665 1.9665 1.9478 1.3314 1.3314 0.8402 0.8402
0.7302 0.7302 0.7344 0.5751 0.5751 0.6093 0.6093 0.5069 0.5069 0.4240
0.4240 0.3565 0.3565 0.1205 0.3030 0.3030 0.2797 0.2543 0.2406 0.2406
0.1923 0.2005 0.2104 0.1738 0.1668 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.65102805
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403108.13987606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66131182
PAW double counting = 61197.41524502 -59575.12873643
entropy T*S EENTRO = 0.00414348
eigenvalues EBANDS = -2330.76104139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61265275 eV
energy without entropy = -414.61679622 energy(sigma->0) = -414.61403391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11746
total energy-change (2. order) : 0.1310682E-02 (-0.1416610E-02)
number of electron 674.0000009 magnetization 1.8714179
augmentation part 200.1115778 magnetization 1.5138407
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.431677 electrons x Angstroem
Tr[quadrupol] -14418.070574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005452 eV
added-field ion interaction -34.540594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18256E+00 rms(broyden)= 0.18256E+00
rms(prec ) = 0.20314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
21.2677 2.5958 2.5958 2.0118 1.9705 1.9705 1.4175 1.4175 0.9186 0.9186
0.7813 0.7813 0.7396 0.5768 0.5768 0.6143 0.6143 0.5528 0.5528 0.4376
0.4376 0.3743 0.3743 0.1205 0.3136 0.3136 0.2907 0.2907 0.2421 0.2421
0.2389 0.2005 0.1923 0.1643 0.1669 0.1735 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.10624735
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403113.14012934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54942065
PAW double counting = 61189.29190686 -59567.04791527
entropy T*S EENTRO = 0.00192365
eigenvalues EBANDS = -2323.05806874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61134207 eV
energy without entropy = -414.61326572 energy(sigma->0) = -414.61198328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12621
total energy-change (2. order) :-0.4162807E-01 (-0.2414512E-02)
number of electron 674.0000009 magnetization 1.5323706
augmentation part 200.1054299 magnetization 1.3975510
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.493541 electrons x Angstroem
Tr[quadrupol] -14418.568402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007126 eV
added-field ion interaction -38.018096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15334E+00 rms(broyden)= 0.15334E+00
rms(prec ) = 0.17785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
21.6686 2.5411 2.5411 2.0849 2.0849 1.9433 1.6091 1.6091 0.9644 0.9644
0.8163 0.8163 0.7684 0.5783 0.5783 0.6210 0.6210 0.6015 0.6015 0.4782
0.4782 0.4331 0.4331 0.1205 0.3259 0.3259 0.3143 0.2930 0.2801 0.2414
0.2414 0.2377 0.2005 0.1923 0.1743 0.1645 0.1667 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.62707034
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403119.58849361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36120904
PAW double counting = 61192.01882590 -59569.90293336
entropy T*S EENTRO = 0.00033006
eigenvalues EBANDS = -2312.85425129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65297014 eV
energy without entropy = -414.65330020 energy(sigma->0) = -414.65308016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13014
total energy-change (2. order) :-0.3242957E+00 (-0.3332690E-02)
number of electron 674.0000009 magnetization 0.4043322
augmentation part 199.2957771 magnetization 0.3941376
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.607672 electrons x Angstroem
Tr[quadrupol] -14419.967170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010803 eV
added-field ion interaction -28.679028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79455E+00 rms(broyden)= 0.79109E+00
rms(prec ) = 0.93277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
22.5338 2.5029 2.5029 2.1380 2.1380 2.0687 1.5323 1.5323 1.0435 1.0435
0.8094 0.8094 0.7862 0.5804 0.5804 0.6125 0.6125 0.5971 0.5971 0.5028
0.5028 0.4338 0.4338 0.1205 0.3234 0.3234 0.3034 0.3034 0.2806 0.2417
0.2417 0.2383 0.2005 0.1923 0.1034 0.1745 0.1643 0.1669 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.96246114
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403134.63422524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10206344
PAW double counting = 61205.64370100 -59583.69247302
entropy T*S EENTRO = 0.04729511
eigenvalues EBANDS = -2307.09136100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97726580 eV
energy without entropy = -415.02456092 energy(sigma->0) = -414.99303084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12023
total energy-change (2. order) : 0.7473340E+00 (-0.2225640E-02)
number of electron 674.0000009 magnetization 0.6906138
augmentation part 200.1217784 magnetization 0.8358194
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.513112 electrons x Angstroem
Tr[quadrupol] -14418.946426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007703 eV
added-field ion interaction -28.809106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14908E+00 rms(broyden)= 0.13671E+00
rms(prec ) = 0.16520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
22.7796 2.7813 2.7813 2.4696 2.4696 1.9273 1.4963 1.4963 1.0411 1.0411
0.8137 0.8137 0.8348 0.5801 0.5801 0.6141 0.6141 0.6966 0.5914 0.5914
0.5658 0.4298 0.4298 0.3845 0.3190 0.3190 0.1205 0.3009 0.2904 0.2742
0.2412 0.2412 0.2396 0.2005 0.1923 0.1226 0.1745 0.1640 0.1672 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.83548387
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403107.84641167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64654546
PAW double counting = 61196.68225420 -59574.70046881
entropy T*S EENTRO = 0.00024605
eigenvalues EBANDS = -2333.53285370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22993183 eV
energy without entropy = -414.23017789 energy(sigma->0) = -414.23001385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13286
total energy-change (2. order) :-0.1025571E+01 (-0.3829646E-02)
number of electron 674.0000009 magnetization 0.4514069
augmentation part 199.3162129 magnetization 0.4405917
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.586295 electrons x Angstroem
Tr[quadrupol] -14419.686204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010056 eV
added-field ion interaction -24.171588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79450E+00 rms(broyden)= 0.79209E+00
rms(prec ) = 0.93281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
23.3292 3.0707 3.0707 2.4851 2.4851 1.9253 1.4480 1.4480 1.0138 1.0138
0.8884 0.8884 0.8035 0.8035 0.5802 0.5802 0.6121 0.6121 0.6453 0.5738
0.5738 0.4372 0.4372 0.4267 0.3384 0.3186 0.3186 0.1205 0.2894 0.2894
0.2584 0.2419 0.2419 0.2378 0.2005 0.1923 0.1113 0.1744 0.1641 0.1671
0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.47064835
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403117.97349517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73244659
PAW double counting = 61224.08185671 -59602.35651226
entropy T*S EENTRO = 0.04500819
eigenvalues EBANDS = -2327.94072770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25550253 eV
energy without entropy = -415.30051073 energy(sigma->0) = -415.27050526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11174
total energy-change (2. order) : 0.6533020E+00 (-0.9272843E-03)
number of electron 674.0000009 magnetization 0.2750773
augmentation part 200.0690293 magnetization 0.3118129
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.525737 electrons x Angstroem
Tr[quadrupol] -14418.687636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008086 eV
added-field ion interaction -24.812114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10728E+00 rms(broyden)= 0.91078E-01
rms(prec ) = 0.10563E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
23.5256 3.0766 3.0766 2.4828 2.4828 2.0232 1.4214 1.4214 1.0041 1.0041
1.0130 1.0130 0.7927 0.7927 0.5803 0.5803 0.6074 0.6074 0.6844 0.5719
0.5719 0.4994 0.4405 0.4405 0.4427 0.1205 0.3191 0.3191 0.3061 0.3061
0.2848 0.2585 0.2440 0.2396 0.2363 0.2005 0.1923 0.1096 0.1744 0.1642
0.1671 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.83209212
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403096.42135218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09288273
PAW double counting = 61228.13131992 -59606.46921860
entropy T*S EENTRO = -0.00118165
eigenvalues EBANDS = -2348.45201563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60220052 eV
energy without entropy = -414.60101887 energy(sigma->0) = -414.60180663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.6151956E+00 (-0.5045075E-03)
number of electron 674.0000009 magnetization 0.4409983
augmentation part 199.7786509 magnetization 0.1813177
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.524014 electrons x Angstroem
Tr[quadrupol] -14418.331178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008033 eV
added-field ion interaction -26.294298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38259E+00 rms(broyden)= 0.38201E+00
rms(prec ) = 0.44022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
23.5110 3.0772 3.0772 2.4821 2.4821 2.0259 1.4190 1.4190 1.0055 1.0055
1.0134 1.0134 0.7926 0.7926 0.5803 0.5803 0.6073 0.6073 0.6859 0.5723
0.5723 0.5016 0.4407 0.4407 0.4413 0.0096 0.1205 0.3195 0.3195 0.3058
0.3058 0.2847 0.2584 0.2440 0.2396 0.2363 0.2005 0.1923 0.1096 0.1744
0.1642 0.1671 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.34996128
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403088.40816626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45759840
PAW double counting = 61228.28942560 -59606.68464617
entropy T*S EENTRO = -0.00209379
eigenvalues EBANDS = -2354.90474795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21739612 eV
energy without entropy = -415.21530234 energy(sigma->0) = -415.21669819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10436
total energy-change (2. order) : 0.3349841E-01 (-0.1731729E-03)
number of electron 674.0000009 magnetization 0.3315623
augmentation part 199.5104833 magnetization -0.0499449
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.533817 electrons x Angstroem
Tr[quadrupol] -14418.284481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008337 eV
added-field ion interaction -28.378866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64667E+00 rms(broyden)= 0.64601E+00
rms(prec ) = 0.75554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
23.5287 3.0748 3.0748 2.4798 2.4798 2.0611 1.4048 1.4048 1.0629 1.0629
0.9904 0.9904 0.7903 0.7903 0.3068 0.7162 0.5805 0.5805 0.6053 0.6053
0.5727 0.5727 0.5381 0.4409 0.4409 0.4372 0.1205 0.3221 0.3221 0.3035
0.3035 0.2795 0.2756 0.2441 0.2393 0.2385 0.2385 0.2005 0.1923 0.1097
0.1744 0.1641 0.1671 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.26508958
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403090.31479534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53594150
PAW double counting = 61229.30914774 -59607.72329801
entropy T*S EENTRO = 0.02159166
eigenvalues EBANDS = -2350.96284761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18389771 eV
energy without entropy = -415.20548937 energy(sigma->0) = -415.19109493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) : 0.7616245E-01 (-0.2638591E-03)
number of electron 674.0000009 magnetization 0.0810904
augmentation part 199.3421011 magnetization 0.0740469
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.553438 electrons x Angstroem
Tr[quadrupol] -14418.370327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008961 eV
added-field ion interaction -31.073222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80224E+00 rms(broyden)= 0.80182E+00
rms(prec ) = 0.94586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
23.4779 3.2355 2.2431 2.2431 2.2595 1.5138 1.3763 1.3763 1.1077 1.1077
0.2644 0.6306 0.6306 0.7529 0.6807 0.6807 0.6305 0.6305 0.3655 0.3655
0.0501 0.4638 0.3883 0.3883 0.3853 0.3038 0.3038 0.3149 0.3149 0.2793
0.1645 0.1714 0.1714 0.1680 0.1920 0.1996 0.2618 0.2408 0.2378 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.57011018
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403093.88357670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68169633
PAW double counting = 61228.93135167 -59607.34638870
entropy T*S EENTRO = 0.04663534
eigenvalues EBANDS = -2344.79283615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10773526 eV
energy without entropy = -415.15437061 energy(sigma->0) = -415.12328038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13321
total energy-change (2. order) : 0.3277669E+00 (-0.9309136E-03)
number of electron 674.0000009 magnetization 0.1469318
augmentation part 200.1552814 magnetization 0.2577190
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.478101 electrons x Angstroem
Tr[quadrupol] -14417.470055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006687 eV
added-field ion interaction -26.843356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89658E-01 rms(broyden)= 0.56128E-01
rms(prec ) = 0.65669E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
23.4587 3.4793 2.2460 2.2460 2.2099 1.5880 1.4490 1.4490 1.0303 1.0303
0.2421 0.8308 0.6308 0.6308 0.6895 0.6895 0.6630 0.6630 0.3757 0.3757
0.0501 0.4587 0.4121 0.4121 0.3963 0.3164 0.3164 0.3355 0.3176 0.3176
0.2774 0.1645 0.1714 0.1714 0.1678 0.1920 0.1996 0.2606 0.2414 0.2378
0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.80224960
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403071.25848998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82846326
PAW double counting = 61220.01834298 -59598.32711081
entropy T*S EENTRO = -0.00017510
eigenvalues EBANDS = -2371.52852106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77996834 eV
energy without entropy = -414.77979324 energy(sigma->0) = -414.77990997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12077
total energy-change (2. order) :-0.6028953E+00 (-0.4547646E-03)
number of electron 674.0000009 magnetization 0.0549954
augmentation part 200.1576378 magnetization 0.1332970
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.466617 electrons x Angstroem
Tr[quadrupol] -14417.274048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006370 eV
added-field ion interaction -23.414151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52934E-01 rms(broyden)= 0.50987E-01
rms(prec ) = 0.62056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
23.5493 3.9692 2.2411 2.2411 2.0329 1.6569 1.6569 1.4842 1.4842 0.9008
0.9008 0.2413 0.6330 0.6330 0.6897 0.6897 0.6689 0.6689 0.3777 0.3777
0.5751 0.0493 0.4845 0.4098 0.4098 0.3950 0.3115 0.3115 0.3179 0.3179
0.2992 0.1645 0.1713 0.1713 0.1678 0.1920 0.1996 0.2787 0.2605 0.2405
0.2375 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.23177140
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403065.71061768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24714222
PAW double counting = 61221.93566377 -59600.22767164
entropy T*S EENTRO = 0.00076877
eigenvalues EBANDS = -2380.54519323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38286362 eV
energy without entropy = -415.38363239 energy(sigma->0) = -415.38311988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11717
total energy-change (2. order) :-0.1074266E+00 (-0.2283093E-03)
number of electron 674.0000009 magnetization 0.0994504
augmentation part 200.1543815 magnetization 0.1966593
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.463659 electrons x Angstroem
Tr[quadrupol] -14417.088043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006289 eV
added-field ion interaction -21.882363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49699E-01 rms(broyden)= 0.49607E-01
rms(prec ) = 0.62164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
23.5704 4.4394 2.2089 2.2089 1.9495 1.9095 1.9095 1.5073 1.5073 0.9639
0.9639 0.2387 0.6380 0.6380 0.6802 0.6802 0.6888 0.6888 0.6386 0.3811
0.3811 0.0479 0.4867 0.4867 0.3864 0.3864 0.3939 0.3125 0.3125 0.3197
0.3197 0.1645 0.1714 0.1714 0.1678 0.1919 0.1996 0.2792 0.2690 0.2602
0.2409 0.2359 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.76364000
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403061.62588975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12458206
PAW double counting = 61224.00994941 -59602.28742610
entropy T*S EENTRO = 0.00229118
eigenvalues EBANDS = -2386.16270978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49029021 eV
energy without entropy = -415.49258138 energy(sigma->0) = -415.49105393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12436
total energy-change (2. order) :-0.7032913E-01 (-0.3329818E-03)
number of electron 674.0000009 magnetization 0.1430721
augmentation part 199.8610309 magnetization 0.7028663
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.469584 electrons x Angstroem
Tr[quadrupol] -14416.806487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006451 eV
added-field ion interaction -22.161994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35446E+00 rms(broyden)= 0.35285E+00
rms(prec ) = 0.39459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
23.6185 4.7918 2.2169 2.2169 2.1460 2.1460 1.6791 1.5258 1.5258 1.0252
1.0252 0.2441 0.6535 0.6535 0.7262 0.7262 0.6724 0.6724 0.3099 0.3099
0.6229 0.5839 0.0435 0.4796 0.4301 0.4301 0.3517 0.3517 0.3903 0.3134
0.3134 0.3144 0.1645 0.1714 0.1714 0.1680 0.1919 0.1998 0.2849 0.2674
0.2514 0.2357 0.2374 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.48384735
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403059.12140523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04803979
PAW double counting = 61223.05129364 -59601.30410881
entropy T*S EENTRO = -0.00066944
eigenvalues EBANDS = -2388.40288940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56061933 eV
energy without entropy = -415.55994989 energy(sigma->0) = -415.56039619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12470
total energy-change (2. order) : 0.6059637E-01 (-0.3755793E-03)
number of electron 674.0000009 magnetization 0.1971833
augmentation part 200.0648943 magnetization 0.3495906
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.462594 electrons x Angstroem
Tr[quadrupol] -14415.494891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006261 eV
added-field ion interaction -38.394671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10151E+00 rms(broyden)= 0.99947E-01
rms(prec ) = 0.11230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
12.3953 4.2235 2.2677 2.2677 2.3944 1.6894 1.6894 0.9389 0.9389 0.8432
0.8432 0.1480 0.7110 0.7110 0.7013 0.7013 0.6717 0.0301 0.2824 0.2824
0.4831 0.4831 0.4526 0.3857 0.3857 0.3693 0.3598 0.3355 0.3064 0.2895
0.1729 0.1715 0.1679 0.1643 0.1994 0.2639 0.2273 0.2501 0.2372 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.25136126
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403049.75215110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07327491
PAW double counting = 61223.37630758 -59601.62625666
entropy T*S EENTRO = -0.00293042
eigenvalues EBANDS = -2381.50490130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50002296 eV
energy without entropy = -415.49709254 energy(sigma->0) = -415.49904616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12852
total energy-change (2. order) :-0.1189317E+00 (-0.3880960E-03)
number of electron 674.0000009 magnetization 0.2192564
augmentation part 200.1716407 magnetization 0.2150454
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.442123 electrons x Angstroem
Tr[quadrupol] -14414.650415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005719 eV
added-field ion interaction -41.972135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31758E-01 rms(broyden)= 0.28357E-01
rms(prec ) = 0.33432E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0447
13.3939 4.6747 2.2998 2.2998 2.4107 1.7269 1.7269 0.9509 0.9509 0.8842
0.8842 0.7078 0.7078 0.1484 0.6984 0.6984 0.5849 0.5849 0.2903 0.2903
0.0304 0.3909 0.3909 0.4626 0.4626 0.4521 0.3654 0.3654 0.3213 0.2929
0.2929 0.1644 0.1746 0.1681 0.1711 0.1994 0.2618 0.2274 0.2474 0.2373
0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.67443867
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403039.22520129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95820578
PAW double counting = 61226.84063968 -59605.08161471
entropy T*S EENTRO = 0.00348865
eigenvalues EBANDS = -2388.47418422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61895467 eV
energy without entropy = -415.62244332 energy(sigma->0) = -415.62011755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12151
total energy-change (2. order) :-0.5904552E-01 (-0.2374752E-03)
number of electron 674.0000009 magnetization 0.2213881
augmentation part 200.0113840 magnetization 0.1748381
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.454543 electrons x Angstroem
Tr[quadrupol] -14414.494750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006044 eV
added-field ion interaction -44.507413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13752E+00 rms(broyden)= 0.13697E+00
rms(prec ) = 0.16107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
13.8589 5.5830 2.3004 2.3004 2.4215 1.6716 1.6716 1.2990 0.9613 0.9613
0.7904 0.7904 0.8749 0.1465 0.6709 0.6709 0.7048 0.7048 0.0308 0.2724
0.2724 0.3999 0.3999 0.4564 0.4564 0.4512 0.4009 0.3659 0.3472 0.1644
0.1679 0.1720 0.1720 0.1992 0.3026 0.2952 0.2802 0.2249 0.2617 0.2481
0.2426 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.13883518
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403040.18162599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90094116
PAW double counting = 61227.66099660 -59605.90054824
entropy T*S EENTRO = -0.00519071
eigenvalues EBANDS = -2384.97668096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67800019 eV
energy without entropy = -415.67280947 energy(sigma->0) = -415.67626995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12192
total energy-change (2. order) :-0.3613603E-01 (-0.2215259E-03)
number of electron 674.0000009 magnetization 0.1974039
augmentation part 200.0815285 magnetization 0.1626671
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.449543 electrons x Angstroem
Tr[quadrupol] -14414.367147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005912 eV
added-field ion interaction -42.676537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63734E-01 rms(broyden)= 0.63584E-01
rms(prec ) = 0.74216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
14.2286 6.6193 2.2657 2.2657 2.4105 1.9511 1.5937 1.5937 0.9983 0.9983
0.8071 0.8071 0.8402 0.1436 0.6635 0.6635 0.6808 0.6808 0.0308 0.2740
0.2740 0.5400 0.4818 0.4818 0.4073 0.4073 0.4530 0.3696 0.3499 0.3499
0.1644 0.1679 0.1721 0.1721 0.3024 0.2906 0.1992 0.2219 0.2370 0.2427
0.2456 0.2609 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.96984359
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403037.82025620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87067881
PAW double counting = 61229.39080702 -59607.63082817
entropy T*S EENTRO = -0.00236852
eigenvalues EBANDS = -2389.17728550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71413622 eV
energy without entropy = -415.71176770 energy(sigma->0) = -415.71334671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11456
total energy-change (2. order) :-0.4683800E-01 (-0.1018758E-03)
number of electron 674.0000009 magnetization 0.1430170
augmentation part 200.1521090 magnetization 0.0978756
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.444963 electrons x Angstroem
Tr[quadrupol] -14414.285959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005792 eV
added-field ion interaction -40.914108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16159E-01 rms(broyden)= 0.14365E-01
rms(prec ) = 0.16101E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
14.6846 6.9084 2.2580 2.2580 2.2995 2.2995 1.6043 1.6043 0.9886 0.9886
0.8334 0.8334 0.8055 0.1436 0.7090 0.7090 0.6798 0.6798 0.6561 0.0308
0.2665 0.2665 0.4888 0.4888 0.4125 0.4125 0.4535 0.3729 0.3559 0.3559
0.3210 0.1644 0.1679 0.1723 0.1723 0.1992 0.2943 0.2943 0.2219 0.2612
0.2612 0.2370 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.73239213
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403035.52050324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.83171601
PAW double counting = 61229.66671911 -59607.91330847
entropy T*S EENTRO = 0.00241098
eigenvalues EBANDS = -2393.24567349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76097422 eV
energy without entropy = -415.76338519 energy(sigma->0) = -415.76177788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11003
total energy-change (2. order) :-0.2927265E-01 (-0.6028723E-04)
number of electron 674.0000009 magnetization 0.1198838
augmentation part 200.1274837 magnetization 0.0514184
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.450066 electrons x Angstroem
Tr[quadrupol] -14414.322870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005926 eV
added-field ion interaction -40.040484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22320E-01 rms(broyden)= 0.22261E-01
rms(prec ) = 0.25590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
13.4552 6.8754 2.3769 1.7302 1.7302 1.8112 1.5537 1.5537 0.9036 0.9036
0.9013 0.7132 0.7132 0.7515 0.7027 0.7027 0.0713 0.6099 0.0326 0.2398
0.2398 0.4224 0.4224 0.4802 0.4370 0.3972 0.3565 0.1740 0.1725 0.1683
0.1645 0.1996 0.3125 0.2930 0.2776 0.2618 0.2372 0.2426 0.2467 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.60588303
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403035.80505359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80237792
PAW double counting = 61228.52098104 -59606.77835295
entropy T*S EENTRO = 0.00045530
eigenvalues EBANDS = -2393.82181038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79024686 eV
energy without entropy = -415.79070216 energy(sigma->0) = -415.79039863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.3364667E-01 (-0.5447197E-04)
number of electron 674.0000009 magnetization 0.0853802
augmentation part 200.0561192 magnetization -0.0208510
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.456409 electrons x Angstroem
Tr[quadrupol] -14414.372412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006094 eV
added-field ion interaction -39.243074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93319E-01 rms(broyden)= 0.93049E-01
rms(prec ) = 0.10967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
13.6132 7.1606 2.3881 1.7699 1.7699 2.0003 1.5892 1.5892 1.0518 0.8590
0.8590 0.7216 0.7216 0.7265 0.7265 0.7259 0.0631 0.6349 0.0318 0.5108
0.4315 0.4315 0.2414 0.2414 0.4606 0.4153 0.3651 0.3651 0.1730 0.1730
0.1645 0.1682 0.1997 0.3164 0.2932 0.2619 0.2619 0.2372 0.2426 0.2459
0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.40312472
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403036.50254611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76965893
PAW double counting = 61227.60077812 -59605.86222493
entropy T*S EENTRO = -0.00355344
eigenvalues EBANDS = -2393.91440359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82389353 eV
energy without entropy = -415.82034009 energy(sigma->0) = -415.82270905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.8443143E-02 (-0.3027356E-04)
number of electron 674.0000009 magnetization 0.0154097
augmentation part 200.0679846 magnetization -0.0358616
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.458066 electrons x Angstroem
Tr[quadrupol] -14414.358427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006139 eV
added-field ion interaction -39.385520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77540E-01 rms(broyden)= 0.77523E-01
rms(prec ) = 0.92731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
13.9131 7.0728 1.9197 1.9197 2.4503 2.2848 1.5706 1.5706 1.2251 0.8669
0.8669 0.8593 0.7122 0.7122 0.7444 0.0696 0.6552 0.6034 0.6034 0.0295
0.4911 0.4259 0.4259 0.2400 0.2400 0.4094 0.4094 0.3626 0.1644 0.1725
0.1725 0.1680 0.2021 0.3224 0.3224 0.2940 0.2371 0.2431 0.2462 0.2578
0.2578 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.26063359
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403036.36462441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75919445
PAW double counting = 61226.91599119 -59605.17521861
entropy T*S EENTRO = -0.00319355
eigenvalues EBANDS = -2393.91039211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83233667 eV
energy without entropy = -415.82914313 energy(sigma->0) = -415.83127216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9363
total energy-change (2. order) :-0.4756307E-02 (-0.1112666E-04)
number of electron 674.0000009 magnetization -0.0162410
augmentation part 200.1135317 magnetization -0.0140587
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.457660 electrons x Angstroem
Tr[quadrupol] -14414.359675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006128 eV
added-field ion interaction -39.350612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31856E-01 rms(broyden)= 0.31534E-01
rms(prec ) = 0.37969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
14.2904 7.0796 2.8232 2.3473 1.9366 1.9366 1.5406 1.5406 1.3122 1.0127
0.8698 0.8698 0.7044 0.7044 0.0708 0.7338 0.6679 0.6679 0.5571 0.5324
0.5324 0.0299 0.2454 0.2454 0.4607 0.3844 0.3844 0.3899 0.3614 0.3203
0.1724 0.1724 0.1679 0.1645 0.2026 0.2935 0.2746 0.2546 0.2546 0.2631
0.2372 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.29555265
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403036.19389765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75522133
PAW double counting = 61226.16524432 -59604.42388005
entropy T*S EENTRO = -0.00073595
eigenvalues EBANDS = -2394.11987041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83709298 eV
energy without entropy = -415.83635704 energy(sigma->0) = -415.83684767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9109
total energy-change (2. order) :-0.6827416E-02 (-0.1062909E-04)
number of electron 674.0000009 magnetization -0.0454074
augmentation part 200.1200127 magnetization -0.0185573
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.459829 electrons x Angstroem
Tr[quadrupol] -14414.373681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006186 eV
added-field ion interaction -39.537111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26378E-01 rms(broyden)= 0.26317E-01
rms(prec ) = 0.31138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
14.6133 7.1755 2.9793 1.8909 1.8909 2.3661 1.5469 1.5469 1.5950 1.0103
0.8919 0.8919 0.7067 0.7067 0.7539 0.7539 0.0709 0.6707 0.6240 0.5409
0.5409 0.0308 0.2321 0.2321 0.4606 0.3821 0.3821 0.4044 0.3523 0.3523
0.3250 0.1645 0.1720 0.1720 0.1692 0.2023 0.2941 0.2786 0.2246 0.2369
0.2493 0.2493 0.2435 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.10899521
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403036.71084997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75215380
PAW double counting = 61225.85725434 -59604.11771772
entropy T*S EENTRO = -0.00027353
eigenvalues EBANDS = -2393.41875528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84392040 eV
energy without entropy = -415.84364686 energy(sigma->0) = -415.84382922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8352
total energy-change (2. order) :-0.2419631E-02 (-0.5271194E-05)
number of electron 674.0000009 magnetization -0.0190083
augmentation part 200.1429689 magnetization 0.0090234
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.459305 electrons x Angstroem
Tr[quadrupol] -14414.369663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006172 eV
added-field ion interaction -39.492059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80319E-02 rms(broyden)= 0.76745E-02
rms(prec ) = 0.79574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9377
8.8801 3.2516 2.9359 2.1153 2.1153 2.0691 2.0691 1.3619 1.0945 0.8917
0.8917 0.7083 0.7083 0.0761 0.6188 0.6188 0.6459 0.6145 0.0327 0.5108
0.5108 0.1193 0.1193 0.3909 0.3486 0.3486 0.3346 0.3346 0.1643 0.1669
0.1710 0.2072 0.3012 0.2342 0.2444 0.2444 0.2783 0.2527 0.2676 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.15406128
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403036.49507433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75123495
PAW double counting = 61225.62021238 -59603.88124644
entropy T*S EENTRO = 0.00139561
eigenvalues EBANDS = -2393.68219625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84634003 eV
energy without entropy = -415.84773564 energy(sigma->0) = -415.84680523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8148
total energy-change (2. order) :-0.2396132E-02 (-0.5559024E-05)
number of electron 674.0000009 magnetization -0.0234300
augmentation part 200.1369425 magnetization 0.0022877
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.461665 electrons x Angstroem
Tr[quadrupol] -14414.383516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006235 eV
added-field ion interaction -39.694934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11069E-01 rms(broyden)= 0.11069E-01
rms(prec ) = 0.12314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9428
9.0099 3.6269 2.8622 2.1255 2.1255 2.1083 2.1083 1.4125 1.0688 0.9021
0.9021 0.7045 0.7045 0.8021 0.0763 0.6052 0.6052 0.5582 0.5582 0.5606
0.0325 0.1233 0.1233 0.3946 0.3795 0.3795 0.3341 0.3341 0.3397 0.1644
0.1677 0.1708 0.2060 0.3011 0.2784 0.2319 0.2429 0.2429 0.2691 0.2525
0.2598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.95112311
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403037.15389412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75176447
PAW double counting = 61225.60950571 -59603.87115359
entropy T*S EENTRO = 0.00096587
eigenvalues EBANDS = -2392.82232038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84873616 eV
energy without entropy = -415.84970203 energy(sigma->0) = -415.84905812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6936
total energy-change (2. order) :-0.5247145E-03 (-0.1537457E-05)
number of electron 674.0000009 magnetization -0.0112413
augmentation part 200.1501402 magnetization 0.0070769
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.461761 electrons x Angstroem
Tr[quadrupol] -14414.314313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006238 eV
added-field ion interaction -41.080963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83021E-02 rms(broyden)= 0.82108E-02
rms(prec ) = 0.91430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
8.9980 4.0212 2.8470 2.1877 2.1877 1.8204 1.8204 1.6999 1.4246 0.8979
0.8163 0.8163 0.7310 0.7310 0.7190 0.6457 0.6457 0.0729 0.5830 0.5830
0.0334 0.4347 0.1257 0.1257 0.3932 0.3554 0.3554 0.3517 0.1646 0.1673
0.1713 0.3183 0.2029 0.3014 0.2782 0.2375 0.2375 0.2365 0.2703 0.2487
0.2613 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.56509164
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403037.08130545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75260081
PAW double counting = 61225.37127212 -59603.63272965
entropy T*S EENTRO = 0.00199691
eigenvalues EBANDS = -2391.51146002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84926088 eV
energy without entropy = -415.85125778 energy(sigma->0) = -415.84992651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6920
total energy-change (2. order) :-0.6436714E-03 (-0.1883727E-05)
number of electron 674.0000009 magnetization -0.0045354
augmentation part 200.1435496 magnetization 0.0102764
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.462555 electrons x Angstroem
Tr[quadrupol] -14415.109422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006259 eV
added-field ion interaction -25.970555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48138E-02 rms(broyden)= 0.48001E-02
rms(prec ) = 0.48142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
9.1324 4.8378 2.9062 2.1276 2.1276 1.9443 1.9443 1.6416 1.6416 1.0266
0.8907 0.8907 0.8494 0.6826 0.6826 0.0786 0.6427 0.6427 0.6134 0.0302
0.4792 0.4792 0.1233 0.1233 0.3948 0.3948 0.3942 0.3420 0.3420 0.1646
0.1675 0.1713 0.3181 0.2028 0.2090 0.3005 0.2306 0.2433 0.2433 0.2782
0.2514 0.2671 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.67547796
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403037.67983317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75238467
PAW double counting = 61225.24779194 -59603.50998790
entropy T*S EENTRO = 0.00147785
eigenvalues EBANDS = -2406.02248866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84990455 eV
energy without entropy = -415.85138240 energy(sigma->0) = -415.85039716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6195
total energy-change (2. order) :-0.4098837E-03 (-0.7660896E-06)
number of electron 674.0000009 magnetization 0.0022448
augmentation part 200.1481186 magnetization 0.0088032
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.463953 electrons x Angstroem
Tr[quadrupol] -14415.466483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006297 eV
added-field ion interaction -19.127708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49932E-02 rms(broyden)= 0.49728E-02
rms(prec ) = 0.56594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
9.1196 5.4177 2.9187 2.1209 2.1209 2.0775 2.0775 1.7564 1.7564 0.9960
0.9960 0.8956 0.8956 0.7042 0.7042 0.0771 0.6416 0.6416 0.6065 0.0309
0.5480 0.4983 0.4983 0.1135 0.1135 0.3871 0.3871 0.3931 0.3353 0.3353
0.3208 0.1647 0.1673 0.1719 0.2021 0.2021 0.3016 0.2313 0.2788 0.2456
0.2456 0.2524 0.2675 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.51828719
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403037.71918438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75232032
PAW double counting = 61225.04068474 -59603.30279340
entropy T*S EENTRO = 0.00182594
eigenvalues EBANDS = -2412.82672762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85031443 eV
energy without entropy = -415.85214037 energy(sigma->0) = -415.85092308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6218
total energy-change (2. order) :-0.3453398E-03 (-0.5860979E-06)
number of electron 674.0000009 magnetization -0.0038985
augmentation part 200.1446502 magnetization -0.0022436
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.465834 electrons x Angstroem
Tr[quadrupol] -14415.552005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006348 eV
added-field ion interaction -17.815360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18824E-02 rms(broyden)= 0.18534E-02
rms(prec ) = 0.22967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
8.7692 6.5939 3.2706 1.8694 1.8694 1.6554 1.6554 1.1370 1.1370 0.8679
0.8679 0.9418 0.7414 0.7414 0.7242 0.0775 0.5446 0.5446 0.0248 0.5299
0.0903 0.3874 0.3874 0.3793 0.3572 0.1642 0.1666 0.1763 0.1868 0.3116
0.3116 0.3185 0.2987 0.2108 0.2681 0.2681 0.2399 0.2544 0.2544 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.83058386
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403038.00293649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75206301
PAW double counting = 61224.92640672 -59603.18863991
entropy T*S EENTRO = 0.00154006
eigenvalues EBANDS = -2413.85494979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85065977 eV
energy without entropy = -415.85219983 energy(sigma->0) = -415.85117312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5924
total energy-change (2. order) :-0.3815181E-03 (-0.6573510E-06)
number of electron 674.0000009 magnetization -0.0004348
augmentation part 200.1451246 magnetization -0.0007877
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.467310 electrons x Angstroem
Tr[quadrupol] -14415.429386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006389 eV
added-field ion interaction -20.660384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12739E-02 rms(broyden)= 0.12597E-02
rms(prec ) = 0.14637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
8.9510 6.8304 3.2651 1.8835 1.8835 1.6950 1.6950 1.1874 1.1874 0.9423
0.8469 0.8469 0.7479 0.7479 0.0767 0.7213 0.6505 0.0166 0.5374 0.5374
0.0877 0.3899 0.3899 0.4039 0.3811 0.3328 0.3328 0.3376 0.1762 0.1666
0.1639 0.1869 0.2044 0.2988 0.2933 0.2469 0.2469 0.2418 0.2506 0.2751
0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.98551995
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403038.25881437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75185780
PAW double counting = 61224.74599090 -59603.00806743
entropy T*S EENTRO = 0.00157435
eigenvalues EBANDS = -2410.75437527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85104129 eV
energy without entropy = -415.85261563 energy(sigma->0) = -415.85156607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5334
total energy-change (2. order) :-0.5269871E-04 (-0.2723624E-06)
number of electron 674.0000009 magnetization 0.0015637
augmentation part 200.1432318 magnetization 0.0004484
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.467536 electrons x Angstroem
Tr[quadrupol] -14415.290767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006395 eV
added-field ion interaction -23.460304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78983E-03 rms(broyden)= 0.77007E-03
rms(prec ) = 0.90460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0067
9.0175 6.8151 3.3556 2.1394 2.1394 1.6096 1.6096 1.4097 1.2421 0.9934
0.8159 0.8159 0.8046 0.8046 0.7399 0.7399 0.0765 0.0178 0.5345 0.5345
0.5164 0.0792 0.4023 0.4023 0.3765 0.3301 0.3301 0.3462 0.1727 0.1636
0.1669 0.1874 0.3133 0.2081 0.2993 0.2196 0.2821 0.2370 0.2649 0.2601
0.2533 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.18559336
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403038.33928508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75183779
PAW double counting = 61224.79465413 -59603.05661648
entropy T*S EENTRO = 0.00142680
eigenvalues EBANDS = -2407.87397727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85109399 eV
energy without entropy = -415.85252079 energy(sigma->0) = -415.85156959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5106
total energy-change (2. order) :-0.1250778E-03 (-0.2092099E-06)
number of electron 674.0000009 magnetization 0.0028352
augmentation part 200.1444489 magnetization 0.0000604
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.467580 electrons x Angstroem
Tr[quadrupol] -14415.292450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006396 eV
added-field ion interaction -23.462477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96289E-03 rms(broyden)= 0.95753E-03
rms(prec ) = 0.11447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
9.2510 7.5696 3.3716 2.1952 2.1952 1.6562 1.6156 1.6156 1.2361 1.0335
0.8598 0.8598 0.9206 0.0763 0.7072 0.7072 0.6921 0.6921 0.0179 0.5534
0.5534 0.0792 0.4033 0.4033 0.3438 0.3438 0.3762 0.3618 0.1706 0.1706
0.1612 0.1659 0.3421 0.1938 0.3220 0.2126 0.2962 0.2835 0.2395 0.2512
0.2512 0.2633 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.18341966
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403038.33331527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75165925
PAW double counting = 61224.86018197 -59603.12167490
entropy T*S EENTRO = 0.00152711
eigenvalues EBANDS = -2407.87828965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85121907 eV
energy without entropy = -415.85274617 energy(sigma->0) = -415.85172810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.3412254E-04 (-0.8689265E-07)
number of electron 674.0000009 magnetization 0.0022412
augmentation part 200.1433376 magnetization -0.0006362
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.467879 electrons x Angstroem
Tr[quadrupol] -14415.293058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006404 eV
added-field ion interaction -23.477508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84986E-03 rms(broyden)= 0.84499E-03
rms(prec ) = 0.91544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
9.2421 7.6029 3.3743 2.4906 1.8267 1.8267 1.7428 1.6005 1.2002 1.0981
0.8668 0.8668 0.9109 0.7533 0.7533 0.7039 0.7039 0.0779 0.0187 0.6125
0.5392 0.5392 0.0797 0.3951 0.3951 0.3927 0.3734 0.3357 0.3357 0.1609
0.1710 0.1710 0.1661 0.1908 0.1998 0.3265 0.3265 0.2972 0.2824 0.2383
0.2508 0.2508 0.2657 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.16838016
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403038.34941745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75150188
PAW double counting = 61224.87877270 -59603.14017079
entropy T*S EENTRO = 0.00143722
eigenvalues EBANDS = -2407.84702966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85125319 eV
energy without entropy = -415.85269041 energy(sigma->0) = -415.85173226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.2608109E-04 (-0.4407053E-07)
number of electron 674.0000009 magnetization -0.0007859
augmentation part 200.1427597 magnetization -0.0029382
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.468054 electrons x Angstroem
Tr[quadrupol] -14415.293743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006409 eV
added-field ion interaction -23.486303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12346E-02 rms(broyden)= 0.12320E-02
rms(prec ) = 0.14436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
8.8789 3.4309 2.7567 2.1687 2.1687 1.8088 1.5743 1.1381 1.1144 1.0729
0.7826 0.7826 0.8774 0.0786 0.7394 0.6413 0.6413 0.0196 0.0486 0.5997
0.5504 0.4659 0.4659 0.1624 0.1656 0.3867 0.3615 0.3615 0.1934 0.1910
0.2163 0.3347 0.3215 0.2966 0.2966 0.2445 0.2471 0.2516 0.2686 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.15958087
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403038.35482953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75134849
PAW double counting = 61224.89418510 -59603.15551563
entropy T*S EENTRO = 0.00139050
eigenvalues EBANDS = -2407.83271184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85127927 eV
energy without entropy = -415.85266977 energy(sigma->0) = -415.85174277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3598
total energy-change (2. order) :-0.6282709E-05 (-0.4263488E-07)
number of electron 674.0000009 magnetization -0.0007859
augmentation part 200.1427597 magnetization -0.0029382
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.468155 electrons x Angstroem
Tr[quadrupol] -14415.364648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006412 eV
added-field ion interaction -22.094534 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.55134634
Ewald energy TEWEN = 353022.73463946
-Hartree energ DENC = -403038.33378894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75122113
PAW double counting = 61224.90181359 -59603.16310229
entropy T*S EENTRO = 0.00142004
eigenvalues EBANDS = -2409.24546818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85128555 eV
energy without entropy = -415.85270559 energy(sigma->0) = -415.85175890
--------------------------------------------------------------------------------------------------------
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 -73.6663 2 -73.6562 3 -73.6615 4 -73.6651 5 -73.6686
6 -73.6677 7 -73.6665 8 -73.6712 9 -73.6708 10 -73.6559
11 -73.6649 12 -73.6530 13 -73.6671 14 -73.6579 15 -73.6719
16 -73.6633 17 -74.1772 18 -74.1905 19 -74.1784 20 -74.1791
21 -74.1728 22 -74.1904 23 -74.1792 24 -74.2002 25 -74.1845
26 -74.1778 27 -74.1804 28 -74.1764 29 -74.1877 30 -74.1827
31 -74.1819 32 -74.1930 33 -74.2129 34 -74.1767 35 -74.2064
36 -74.1853 37 -74.1700 38 -74.1681 39 -74.1765 40 -74.1772
41 -74.1849 42 -74.1800 43 -74.1835 44 -74.1820 45 -74.1695
46 -74.1805 47 -74.1995 48 -74.1700 49 -73.7172 50 -73.6353
51 -73.6934 52 -73.6559 53 -73.7018 54 -73.6460 55 -73.6807
56 -73.6690 57 -73.6592 58 -73.6658 59 -73.6604 60 -73.6657
61 -73.6804 62 -73.6941 63 -73.6566 64 -73.6673 65 -39.0310
66 -39.3681 67 -39.2395 68 -39.7105 69 -75.9299 70 -76.0393
71 -76.9449 72 -77.6360 73 -95.3384
E-fermi : -0.0145 XC(G=0): -5.1382 alpha+bet : -5.4166
Fermi energy: -0.0144681175
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5451 1.00000
2 -21.1387 1.00000
3 -20.4358 1.00000
4 -20.0092 1.00000
5 -11.4748 1.00000
6 -9.6149 1.00000
7 -8.8808 1.00000
8 -8.3587 1.00000
9 -8.2472 1.00000
10 -7.7771 1.00000
11 -7.7757 1.00000
12 -7.7754 1.00000
13 -7.7713 1.00000
14 -7.7691 1.00000
15 -7.7666 1.00000
16 -7.4919 1.00000
17 -7.1473 1.00000
18 -7.1261 1.00000
19 -7.0889 1.00000
20 -6.8466 1.00000
21 -6.8435 1.00000
22 -6.8413 1.00000
23 -6.7809 1.00000
24 -6.7018 1.00000
25 -6.7004 1.00000
26 -6.6988 1.00000
27 -6.6921 1.00000
28 -6.6863 1.00000
29 -6.6810 1.00000
30 -6.6780 1.00000
31 -6.6777 1.00000
32 -6.6671 1.00000
33 -6.2409 1.00000
34 -6.2389 1.00000
35 -6.2372 1.00000
36 -5.9456 1.00000
37 -5.9446 1.00000
38 -5.9412 1.00000
39 -5.9386 1.00000
40 -5.9351 1.00000
41 -5.9321 1.00000
42 -5.9298 1.00000
43 -5.9279 1.00000
44 -5.9263 1.00000
45 -5.9253 1.00000
46 -5.9230 1.00000
47 -5.9226 1.00000
48 -5.9209 1.00000
49 -5.9163 1.00000
50 -5.9153 1.00000
51 -5.8379 1.00000
52 -5.8326 1.00000
53 -5.8297 1.00000
54 -5.7744 1.00000
55 -5.7709 1.00000
56 -5.7692 1.00000
57 -5.7677 1.00000
58 -5.7668 1.00000
59 -5.7629 1.00000
60 -5.5907 1.00000
61 -5.5872 1.00000
62 -5.5762 1.00000
63 -5.5740 1.00000
64 -5.5724 1.00000
65 -5.5675 1.00000
66 -5.4550 1.00000
67 -5.4514 1.00000
68 -5.4470 1.00000
69 -5.4454 1.00000
70 -5.4451 1.00000
71 -5.4415 1.00000
72 -5.1657 1.00000
73 -5.1083 1.00000
74 -5.1023 1.00000
75 -5.0998 1.00000
76 -5.0983 1.00000
77 -5.0965 1.00000
78 -5.0861 1.00000
79 -5.0155 1.00000
80 -5.0047 1.00000
81 -4.9799 1.00000
82 -4.9521 1.00000
83 -4.9450 1.00000
84 -4.9413 1.00000
85 -4.9337 1.00000
86 -4.9308 1.00000
87 -4.9135 1.00000
88 -4.8988 1.00000
89 -4.8973 1.00000
90 -4.8954 1.00000
91 -4.8923 1.00000
92 -4.8919 1.00000
93 -4.8890 1.00000
94 -4.6885 1.00000
95 -4.5148 1.00000
96 -4.4992 1.00000
97 -4.4875 1.00000
98 -4.4835 1.00000
99 -4.4793 1.00000
100 -4.4694 1.00000
101 -4.4533 1.00000
102 -4.4362 1.00000
103 -4.4341 1.00000
104 -4.4293 1.00000
105 -4.4266 1.00000
106 -4.4257 1.00000
107 -4.4233 1.00000
108 -4.4214 1.00000
109 -4.4204 1.00000
110 -4.4177 1.00000
111 -4.4125 1.00000
112 -4.4102 1.00000
113 -4.3672 1.00000
114 -4.3022 1.00000
115 -4.2940 1.00000
116 -4.2921 1.00000
117 -4.2902 1.00000
118 -4.2876 1.00000
119 -4.2826 1.00000
120 -4.0710 1.00000
121 -4.0363 1.00000
122 -4.0094 1.00000
123 -4.0058 1.00000
124 -4.0012 1.00000
125 -3.9941 1.00000
126 -3.9885 1.00000
127 -3.9843 1.00000
128 -3.9824 1.00000
129 -3.9178 1.00000
130 -3.9151 1.00000
131 -3.9124 1.00000
132 -3.8794 1.00000
133 -3.8668 1.00000
134 -3.8542 1.00000
135 -3.8467 1.00000
136 -3.8449 1.00000
137 -3.8336 1.00000
138 -3.8310 1.00000
139 -3.8264 1.00000
140 -3.7194 1.00000
141 -3.7015 1.00000
142 -3.6986 1.00000
143 -3.6974 1.00000
144 -3.6933 1.00000
145 -3.6827 1.00000
146 -3.6795 1.00000
147 -3.6777 1.00000
148 -3.6657 1.00000
149 -3.5675 1.00000
150 -3.5662 1.00000
151 -3.5176 1.00000
152 -3.4702 1.00000
153 -3.4683 1.00000
154 -3.4632 1.00000
155 -3.4600 1.00000
156 -3.4545 1.00000
157 -3.4385 1.00000
158 -3.3742 1.00000
159 -3.3715 1.00000
160 -3.3664 1.00000
161 -3.2458 1.00000
162 -3.2129 1.00000
163 -3.2117 1.00000
164 -3.2097 1.00000
165 -3.2046 1.00000
166 -3.2012 1.00000
167 -3.1841 1.00000
168 -3.1081 1.00000
169 -3.1061 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70147
E6 (eV) : -19.9348
E8 (eV) : -17.7667
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388650.62046387864.74619************ -532.85117 -178.14813 46.89143
Hartree398975.87316398351.58758************ -330.22699 -137.07448 65.84746
E(xc) -2989.84565 -2990.46347 -3008.97586 -0.88332 -0.19668 -0.11735
Local ************************805586.79257 842.85746 316.04587 -117.22516
n-local 307.59786 308.18281 242.53630 -0.23447 -0.00112 0.59876
augment 3335.34313 3335.17090 3451.90518 0.76707 -0.50436 0.13532
Kinetic 9846.16326 9839.79691 10189.21538 22.32147 -4.71030 7.12539
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67308 -39.61181 -26.68497 0.02418 0.01826 -0.01556
-------------------------------------------------------------------------------------
Total -71.20476 -68.95141 3.63515 1.77423 -4.57095 3.24029
in kB -36.88813 -35.72076 1.88322 0.91915 -2.36801 1.67865
external pressure = -23.58 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00269 6.36682 0.01936 0.003958 -0.002307 -0.005842
9.61910 8.76683 0.01439 0.002320 -0.003295 0.005156
8.23341 6.36727 0.01876 -0.002095 -0.003291 -0.022506
6.84517 8.76771 0.02382 -0.001009 -0.002619 -0.011867
12.38787 3.96493 0.02082 0.006384 -0.002676 -0.008197
11.00484 1.56272 0.02951 -0.000075 -0.002198 -0.003266
9.61897 3.96473 0.02183 -0.000469 -0.004113 -0.016224
2.69044 1.56580 0.02242 -0.000573 0.003569 0.006411
15.16013 8.76678 0.02776 0.003434 -0.002436 -0.004657
13.77216 6.36774 0.01579 0.002871 -0.001095 -0.005489
12.38790 8.76577 0.02097 0.003525 -0.003166 0.003790
5.45901 6.36713 0.01445 0.001155 -0.004440 -0.009991
8.23150 1.56192 0.02570 0.000807 0.000297 -0.002758
6.84749 3.96343 0.01856 -0.002675 -0.000260 -0.011258
5.46043 1.56361 0.02705 0.001536 -0.001565 -0.002045
4.07382 3.96373 0.01864 0.002582 0.001065 -0.013208
12.38883 7.16200 2.31759 0.003683 -0.003255 -0.002982
11.00602 4.75878 2.31605 0.001707 0.000131 -0.021986
9.62035 7.16500 2.31302 -0.000752 -0.002529 -0.010998
13.77507 4.76105 2.30849 0.007984 0.002277 0.002938
11.00516 9.56126 2.32233 0.001036 0.000349 -0.000704
4.08147 2.36396 2.32539 0.001422 0.006532 -0.009831
8.23678 9.56763 2.31304 -0.003187 -0.001240 -0.006114
12.39629 2.35955 2.32235 0.000257 0.011650 0.003661
8.23418 4.76016 2.30867 -0.003452 0.004708 -0.019106
6.84474 7.16272 2.30855 0.005183 -0.000346 -0.006458
5.46068 4.75921 2.30583 0.001012 0.010368 -0.005080
15.16034 7.16038 2.31326 0.002424 -0.001257 -0.004812
9.62037 2.35658 2.31940 -0.002840 0.007296 -0.006747
13.77379 9.56158 2.32521 0.006373 0.000089 -0.006223
6.84692 2.36036 2.32211 0.004578 0.003877 -0.011010
16.54834 9.55867 2.33033 0.002681 0.001347 -0.008022
5.46508 3.15677 4.58045 -0.001380 0.004082 -0.013798
4.07035 5.55505 4.55296 0.007224 0.007464 0.001619
2.68890 3.15503 4.57896 0.019244 0.008821 0.014507
12.38628 5.55243 4.57005 0.004388 0.004814 -0.012522
6.84607 0.75704 4.58713 0.005034 0.006397 -0.007769
11.00363 7.95897 4.58114 0.002746 0.009087 -0.016786
4.07546 0.76125 4.58387 0.000733 -0.000671 -0.009807
13.77584 7.96430 4.57527 -0.000048 -0.003483 -0.005870
9.62600 5.55565 4.56161 -0.004872 0.004331 -0.020931
8.24283 3.15185 4.56584 -0.023553 0.013859 -0.002226
6.85004 5.56026 4.54786 0.005032 -0.012237 -0.008557
11.01148 3.14514 4.57482 -0.007012 0.017370 -0.013393
8.23201 7.97781 4.55707 0.005324 -0.004610 -0.012317
1.30397 0.75892 4.58672 0.002875 0.001839 -0.017852
5.46094 7.95946 4.58013 0.002862 0.002025 -0.025038
9.62097 0.75476 4.58868 -0.006149 0.008758 -0.011473
6.84676 3.94631 6.83447 -0.011133 0.038297 0.017252
5.45544 1.54425 6.88896 0.016510 0.021833 -0.010562
4.05126 3.95191 6.85427 0.045439 0.020471 0.001844
8.23348 1.54884 6.88416 0.003998 0.022612 -0.007788
5.46021 6.36315 6.83058 0.007700 0.017357 -0.045419
15.15670 8.75746 6.89037 0.007255 0.000811 -0.011972
13.75845 6.36374 6.84345 0.003330 0.008636 0.002364
12.38722 8.75708 6.88753 0.002841 0.012185 -0.011849
2.68252 1.54938 6.88913 0.008247 0.004563 -0.015771
12.38312 3.95283 6.87970 -0.002034 0.008697 -0.020562
11.00268 1.55041 6.89321 -0.003864 0.012030 -0.027756
9.63628 3.95121 6.85518 0.007019 -0.003241 -0.092631
9.62004 8.76307 6.88205 -0.007504 -0.011935 -0.023958
8.25292 6.38314 6.81387 -0.008324 0.036961 -0.097481
6.84901 8.76254 6.88397 0.003632 -0.013390 -0.025498
11.00621 6.35877 6.88015 -0.010034 -0.003220 -0.037404
8.22730 3.84423 9.35255 -0.680683 2.273814 -0.309922
8.13008 5.40018 8.75137 0.099560 -0.228221 -0.044859
5.56763 4.82946 9.52831 -0.528399 0.460913 -0.193498
4.69674 6.14413 9.49777 -0.032607 -0.565321 -0.081485
7.70628 4.74976 9.37445 -0.164940 -0.898948 -1.808288
4.66184 5.17793 9.28980 0.531989 0.169978 0.331155
8.77806 3.54679 10.90962 -2.858382 0.462367 3.084762
6.40393 4.85421 11.47455 0.160187 -0.174142 -0.339306
7.59072 4.08703 11.79428 3.347966 -1.752424 0.146271
-----------------------------------------------------------------------------------
total drift: -0.000572 0.000189 -0.001049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.5527521470 eV
energy without entropy= -453.5541721844 energy(sigma->0) = -453.55322549
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.197 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.275 7.192 7.833
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.837
49 0.366 0.216 7.213 7.795
50 0.374 0.213 7.207 7.794
51 0.364 0.212 7.208 7.785
52 0.375 0.214 7.205 7.794
53 0.368 0.216 7.213 7.797
54 0.375 0.214 7.205 7.793
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.216 7.213 7.806
61 0.376 0.216 7.201 7.794
62 0.383 0.225 7.221 7.829
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.203 7.794
65 1.083 0.614 0.328 2.025
66 1.168 0.675 0.342 2.185
67 1.136 0.620 0.334 2.090
68 1.161 0.608 0.339 2.108
69 0.149 0.637 0.000 0.787
70 0.148 0.636 0.000 0.784
71 0.158 0.611 0.000 0.768
72 0.156 0.620 0.000 0.777
73 0.532 0.674 0.093 1.300
--------------------------------------------------
tot 29.38 21.31 462.29 512.99
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): 6746.519
User time (sec): 5440.233
System time (sec): 1306.286
Elapsed time (sec): 6752.123
Maximum memory used (kb): 215360.
Average memory used (kb): N/A
Minor page faults: 152725
Major page faults: 8
Voluntary context switches: 3597