./iterations/neb0_image03_iter58_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.23 03:16:14
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 2 2.77 10 2.77 11 2.77 5 2.77 7 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.78 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 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 12 2.77 9 2.77 3 2.77 8 2.77 2 2.78 26 2.79 23 2.79
32 2.81
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.79 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 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 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.79 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 36 2.77 30 2.77 28 2.77 38 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 24 2.77 17 2.77 29 2.77 19 2.78
44 2.78 5 2.79 7 2.79 1 2.80
19 0.495 0.746 0.080- 41 2.76 45 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.78 25 2.78
26 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 24 2.77 27 2.77 17 2.77 36 2.77 28 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 37 2.77 30 2.77 17 2.77 31 2.77 23 2.77 39 2.77 38 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.75 35 2.77 23 2.77 27 2.77 31 2.77 21 2.77 24 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.244 0.996 0.080- 45 2.74 24 2.77 22 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.79 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.75 23 2.77 20 2.77 18 2.77 22 2.77 29 2.77 32 2.77
46 2.77 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.74 41 2.76 42 2.77 18 2.77 31 2.77 29 2.77 27 2.78 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 27 2.78 25 2.78 47 2.78 19 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.244 0.496 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.77 26 2.78 33 2.78
25 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 32 2.77 17 2.77 30 2.77 40 2.77 26 2.77 20 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.74 44 2.76 32 2.77 30 2.77 24 2.77 31 2.77 25 2.77 18 2.77
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 31 2.77 21 2.77 17 2.77 29 2.77 28 2.77 32 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.245 0.080- 33 2.75 42 2.75 30 2.77 21 2.77 22 2.77 29 2.77 25 2.77 27 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77
23 2.78 9 2.80 4 2.81 6 2.81
33 0.328 0.328 0.157- 22 2.75 49 2.75 31 2.75 39 2.76 37 2.77 27 2.78 35 2.78 34 2.78
51 2.78 43 2.79 42 2.79 50 2.83
34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 40 2.78 33 2.78 47 2.78
43 2.78 53 2.78 51 2.79 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 34 2.77 55 2.77 35 2.77 20 2.77 38 2.77
44 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.078 0.158- 40 2.76 38 2.77 33 2.77 30 2.77 21 2.77 39 2.77 42 2.77 31 2.78
48 2.78 52 2.79 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 21 2.77 45 2.77 17 2.77 36 2.77 19 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 21 2.77 46 2.77 38 2.77 22 2.77
23 2.77 61 2.80 50 2.80 57 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 28 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 62 2.75 18 2.75 36 2.76 19 2.76 25 2.76 38 2.77 43 2.78 42 2.78
60 2.79 44 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.74 31 2.75 49 2.76 48 2.76 25 2.77 44 2.77 37 2.77 41 2.78
60 2.78 33 2.79 43 2.79 52 2.82
43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.77 41 2.78 62 2.78 34 2.78 49 2.78
33 2.79 53 2.79 42 2.79 45 2.79
44 0.830 0.327 0.158- 35 2.75 24 2.75 46 2.75 60 2.76 29 2.76 48 2.77 42 2.77 36 2.77
18 2.78 41 2.79 58 2.80 59 2.82
45 0.327 0.831 0.157- 62 2.74 23 2.74 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.75 44 2.75 35 2.76 32 2.76 48 2.77 47 2.77 39 2.77 24 2.77
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 45 2.77 43 2.77 40 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.078 0.158- 47 2.76 32 2.76 42 2.76 40 2.76 44 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.75 42 2.76 50 2.77 52 2.77 43 2.78 53 2.79 51 2.79 60 2.80
62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.79
53 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 2.79 37 2.79
42 2.82
53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 34 2.78 49 2.79 43 2.79 55 2.79 62 2.80
51 2.80
54 0.911 0.911 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 64 2.76 52 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 59 2.77 57 2.77 64 2.77 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.663 0.411 0.235- 66 2.74 58 2.75 59 2.76 44 2.76 64 2.77 42 2.78 52 2.78 41 2.79
49 2.80 62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.411 0.666 0.234- 66 2.13 61 2.74 45 2.74 41 2.75 64 2.75 63 2.76 43 2.78 53 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.81
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.76 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.535 0.426 0.328- 69 1.00 66 1.61 73 2.06
66 0.467 0.569 0.299- 69 1.01 65 1.61 62 2.13 60 2.74
67 0.248 0.504 0.329- 70 0.98 68 1.56
68 0.106 0.643 0.328- 70 0.98 67 1.56
69 0.444 0.510 0.320- 65 1.00 66 1.01
70 0.152 0.546 0.318- 68 0.98 67 0.98
71 0.593 0.337 0.377-
72 0.346 0.455 0.403-
73 0.473 0.463 0.396- 65 2.06
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)
0.660631510 0.662969580 0.000761170
0.411048040 0.912837820 0.000653610
0.410915770 0.663031920 0.000805300
0.160650190 0.912914270 0.000988940
0.910571620 0.412968250 0.000844100
0.910993040 0.162656820 0.001236560
0.660880560 0.412870780 0.000923270
0.160880920 0.162996650 0.000888210
0.910683320 0.912951030 0.001119640
0.910416880 0.663118890 0.000621880
0.660656410 0.912911830 0.000805980
0.160762630 0.662991900 0.000604180
0.660844560 0.162687910 0.001035660
0.411117580 0.412657370 0.000798330
0.410961560 0.162687960 0.000908590
0.160824020 0.412723100 0.000591860
0.744237760 0.745881280 0.079846400
0.744684990 0.495533820 0.079836990
0.494579130 0.746018850 0.079736990
0.994143040 0.495759880 0.079452850
0.494614900 0.995639660 0.080030780
0.244670070 0.245701190 0.079829580
0.244445260 0.996255760 0.079638620
0.994708550 0.245535600 0.080030520
0.494704310 0.495505920 0.079556570
0.244176440 0.745884380 0.079574660
0.244272200 0.495512350 0.079180890
0.994209850 0.745765360 0.079707050
0.744800270 0.245262220 0.080007640
0.744282100 0.995665750 0.080153730
0.494683950 0.245401470 0.079910180
0.994563620 0.995364720 0.080429950
0.327994050 0.327742640 0.156983030
0.077336950 0.578379300 0.156445620
0.077430560 0.328087450 0.157374780
0.827645850 0.578212530 0.157405330
0.577857440 0.078349330 0.157942640
0.577950200 0.828670300 0.157825960
0.327731730 0.078940940 0.157820800
0.827477020 0.829398090 0.157594590
0.578679650 0.578789220 0.156922210
0.579480350 0.327605780 0.156929810
0.327941740 0.578978710 0.156202430
0.829660950 0.327122060 0.157525450
0.326662160 0.831373200 0.156814850
0.077957290 0.078665320 0.158014220
0.077825080 0.828950920 0.157757620
0.828539070 0.078144310 0.158125150
0.411651670 0.410419470 0.234085210
0.411568140 0.160687390 0.237166340
0.159877160 0.410332140 0.234979910
0.661947480 0.160769000 0.236682040
0.160910280 0.662181020 0.234656850
0.911016910 0.911495610 0.237380370
0.909257870 0.662377800 0.235467240
0.661035060 0.911698060 0.237232130
0.161071400 0.160982870 0.237133650
0.911166740 0.411422410 0.236980850
0.911560270 0.161087360 0.237460010
0.663467170 0.411155220 0.235154640
0.411140260 0.912829110 0.237024050
0.411289650 0.666023800 0.233594070
0.161174900 0.912546420 0.237153310
0.661431120 0.662130390 0.237091690
0.534644800 0.425561690 0.327648240
0.466947410 0.569427770 0.299450950
0.247975890 0.503755030 0.329313850
0.106400700 0.643398690 0.328224470
0.444090990 0.510035900 0.320221680
0.151781610 0.546394080 0.318253810
0.592650770 0.337050500 0.377033990
0.346222540 0.455436030 0.402594650
0.473098290 0.463047300 0.395602190
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)
0.66063151 0.66296958 0.00076117
0.41104804 0.91283782 0.00065361
0.41091577 0.66303192 0.00080530
0.16065019 0.91291427 0.00098894
0.91057162 0.41296825 0.00084410
0.91099304 0.16265682 0.00123656
0.66088056 0.41287078 0.00092327
0.16088092 0.16299665 0.00088821
0.91068332 0.91295103 0.00111964
0.91041688 0.66311889 0.00062188
0.66065641 0.91291183 0.00080598
0.16076263 0.66299190 0.00060418
0.66084456 0.16268791 0.00103566
0.41111758 0.41265737 0.00079833
0.41096156 0.16268796 0.00090859
0.16082402 0.41272310 0.00059186
0.74423776 0.74588128 0.07984640
0.74468499 0.49553382 0.07983699
0.49457913 0.74601885 0.07973699
0.99414304 0.49575988 0.07945285
0.49461490 0.99563966 0.08003078
0.24467007 0.24570119 0.07982958
0.24444526 0.99625576 0.07963862
0.99470855 0.24553560 0.08003052
0.49470431 0.49550592 0.07955657
0.24417644 0.74588438 0.07957466
0.24427220 0.49551235 0.07918089
0.99420985 0.74576536 0.07970705
0.74480027 0.24526222 0.08000764
0.74428210 0.99566575 0.08015373
0.49468395 0.24540147 0.07991018
0.99456362 0.99536472 0.08042995
0.32799405 0.32774264 0.15698303
0.07733695 0.57837930 0.15644562
0.07743056 0.32808745 0.15737478
0.82764585 0.57821253 0.15740533
0.57785744 0.07834933 0.15794264
0.57795020 0.82867030 0.15782596
0.32773173 0.07894094 0.15782080
0.82747702 0.82939809 0.15759459
0.57867965 0.57878922 0.15692221
0.57948035 0.32760578 0.15692981
0.32794174 0.57897871 0.15620243
0.82966095 0.32712206 0.15752545
0.32666216 0.83137320 0.15681485
0.07795729 0.07866532 0.15801422
0.07782508 0.82895092 0.15775762
0.82853907 0.07814431 0.15812515
0.41165167 0.41041947 0.23408521
0.41156814 0.16068739 0.23716634
0.15987716 0.41033214 0.23497991
0.66194748 0.16076900 0.23668204
0.16091028 0.66218102 0.23465685
0.91101691 0.91149561 0.23738037
0.90925787 0.66237780 0.23546724
0.66103506 0.91169806 0.23723213
0.16107140 0.16098287 0.23713365
0.91116674 0.41142241 0.23698085
0.91156027 0.16108736 0.23746001
0.66346717 0.41115522 0.23515464
0.41114026 0.91282911 0.23702405
0.41128965 0.66602380 0.23359407
0.16117490 0.91254642 0.23715331
0.66143112 0.66213039 0.23709169
0.53464480 0.42556169 0.32764824
0.46694741 0.56942777 0.29945095
0.24797589 0.50375503 0.32931385
0.10640070 0.64339869 0.32822447
0.44409099 0.51003590 0.32022168
0.15178161 0.54639408 0.31825381
0.59265077 0.33705050 0.37703399
0.34622254 0.45543603 0.40259465
0.47309829 0.46304730 0.39560219
position of ions in cartesian coordinates (Angst):
10.99949310 6.36552658 0.02211382
9.61751826 8.76464559 0.01898895
8.23126547 6.36612514 0.02339591
6.84180636 8.76537963 0.02873109
12.38468420 3.96512970 0.02452314
11.00176773 1.56175538 0.03592505
9.61584429 3.96419384 0.02682322
2.68723418 1.56501827 0.02580464
15.15755177 8.76573258 0.03252824
13.76966599 6.36696019 0.01806711
12.38531134 8.76535620 0.02341566
5.45762100 6.36574089 0.01755289
8.22856912 1.56205390 0.03008842
6.84556431 3.96214478 0.02319341
5.45814179 1.56205438 0.02639673
4.07094924 3.96277588 0.01719496
12.38604396 7.16160629 2.31973050
11.00321392 4.75788603 2.31945711
9.61886653 7.16292717 2.31655187
13.77018330 4.76005655 2.30829692
11.00302340 9.55967048 2.32508718
4.07466445 2.35910893 2.31924183
8.23283317 9.56558598 2.31369399
12.38934745 2.35751901 2.32507963
8.23154868 4.75761815 2.31131023
6.84193175 7.16163605 2.31183579
5.45506879 4.75767988 2.30039582
15.15681670 7.16049328 2.31568204
9.61712410 2.35489414 2.32441491
13.77120308 9.55992098 2.32865917
6.84488163 2.35623116 2.32158346
16.54438029 9.55703063 2.33668403
5.45326162 3.14683290 4.56073564
4.06364325 5.55332993 4.54512258
2.67720093 3.15014361 4.57211692
12.38131783 5.55172868 4.57300447
6.84097266 0.75227395 4.58861462
11.00136729 7.95650808 4.58522479
4.07113371 0.75795431 4.58507488
13.77188043 7.96349598 4.57850293
9.62425155 5.55726579 4.55896867
8.24070618 3.14551883 4.55918947
6.84539607 5.55908518 4.53805732
11.01175177 3.14087438 4.57649425
8.23034554 7.98246008 4.55584960
1.30038182 0.75530794 4.59069419
5.45808616 7.95920247 4.58323934
9.61911808 0.75030544 4.59391698
6.83908002 3.94065750 6.80073992
5.45377683 1.54284583 6.89025418
4.04719733 3.93981899 6.82673311
8.23015970 1.54362941 6.87618410
5.45476291 6.35795519 6.81734744
15.15318220 8.75175831 6.89647227
13.75270796 6.35984458 6.84089123
12.38278092 8.75370215 6.89216554
2.67818273 1.54568289 6.88930446
12.38271295 3.95028726 6.88486525
10.99935633 1.54668616 6.89878600
9.63501166 3.94772183 6.83180944
9.61849241 8.76456196 6.88612031
8.25199597 6.39485179 6.78647112
6.84558461 8.76184770 6.88987563
11.00370629 6.35746907 6.88808542
8.28663257 4.08604607 9.51897160
8.33359275 5.46738148 8.69977232
5.54182411 4.83682228 9.56736159
4.74630180 6.17761597 9.53571247
7.75095012 4.89712828 9.30321212
4.71169524 5.24622267 9.24604075
8.43908162 3.23620266 10.95374675
6.36322088 4.37288564 11.69634557
7.81207220 4.44596552 11.49319774
--------------------------------------------------------------------------------------------------------
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 4615 (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) : 0.4227481E+04 (-0.2538801E+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 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14395.797718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006177 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846907
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -404156.33901596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05191309
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00491237
eigenvalues EBANDS = 2469.16989876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.48107291 eV
energy without entropy = 4227.47616054 energy(sigma->0) = 4227.47943545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4332121E+04 (-0.3932453E+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 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14395.797718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006177 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846907
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -404156.33901596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05191309
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00318701
eigenvalues EBANDS = -1862.94903092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.63958213 eV
energy without entropy = -104.64276914 energy(sigma->0) = -104.64064447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.3220878E+03 (-0.3013307E+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 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14395.797718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006177 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846907
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -404156.33901596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05191309
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01096404
eigenvalues EBANDS = -2185.04461792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.72739210 eV
energy without entropy = -426.73835614 energy(sigma->0) = -426.73104678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8499256E+01 (-0.8398183E+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 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14395.797718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006177 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846907
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -404156.33901596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05191309
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01120748
eigenvalues EBANDS = -2193.54411741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22664816 eV
energy without entropy = -435.23785564 energy(sigma->0) = -435.23038399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2898094E+00 (-0.2890685E+00)
number of electron 674.0000010 magnetization 69.8698063
augmentation part 188.2998385 magnetization 53.6488058
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14395.797718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99594E+01 rms(broyden)= 0.99590E+01
rms(prec ) = 0.10036E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846907
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -404156.33901596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05191309
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01125728
eigenvalues EBANDS = -2193.83397658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.51645753 eV
energy without entropy = -435.52771481 energy(sigma->0) = -435.52020996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4656219E+02 (-0.1111041E+02)
number of electron 674.0000010 magnetization 67.2448137
augmentation part 199.4256493 magnetization 50.5215910
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.891077 electrons x Angstroem
Tr[quadrupol] -14382.255549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023229 eV
added-field ion interaction 7.550563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73676E+01 rms(broyden)= 0.73670E+01
rms(prec ) = 0.79430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8879
0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.17962655
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403309.79018520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.73245280
PAW double counting = 52073.47851820 -50365.58819317
entropy T*S EENTRO = 0.00544107
eigenvalues EBANDS = -2916.05489683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.95426471 eV
energy without entropy = -388.95970578 energy(sigma->0) = -388.95607840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.4348329E+03 (-0.4636616E+02)
number of electron 674.0000009 magnetization 65.7529227
augmentation part 181.0444661 magnetization 46.6442990
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.585410 electrons x Angstroem
Tr[quadrupol] -14388.118289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.268745 eV
added-field ion interaction -330.880205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15554E+02 rms(broyden)= 0.15554E+02
rms(prec ) = 0.20882E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5850
1.0379 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1021.50334273
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -404088.26918930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.48407791
PAW double counting = 55836.76624931 -54160.56754630
entropy T*S EENTRO = -0.00167953
eigenvalues EBANDS = -2193.78537105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -823.78714437 eV
energy without entropy = -823.78546484 energy(sigma->0) = -823.78658452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.3273534E+03 (-0.1103934E+02)
number of electron 674.0000010 magnetization 62.8469578
augmentation part 195.4479373 magnetization 51.0343256
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.907977 electrons x Angstroem
Tr[quadrupol] -14396.770689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.106501 eV
added-field ion interaction 84.479790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91787E+01 rms(broyden)= 0.91784E+01
rms(prec ) = 0.10253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
1.3677 0.3155 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1438.02558152
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403870.83683667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.24367668
PAW double counting = 57798.66162699 -56146.74824435
entropy T*S EENTRO = -0.00715549
eigenvalues EBANDS = -2475.85535210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.43373157 eV
energy without entropy = -496.42657608 energy(sigma->0) = -496.43134641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) : 0.6109907E+02 (-0.6610539E+01)
number of electron 674.0000010 magnetization 60.1884991
augmentation part 199.1410743 magnetization 49.9494769
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.815950 electrons x Angstroem
Tr[quadrupol] -14375.136293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019478 eV
added-field ion interaction -28.824447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65007E+01 rms(broyden)= 0.65004E+01
rms(prec ) = 0.89666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.6741 0.6781 0.3603 0.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.80836755
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403249.31208362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.94018796
PAW double counting = 60622.81277177 -59001.46862702
entropy T*S EENTRO = -0.01422633
eigenvalues EBANDS = -2897.18402723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.33466505 eV
energy without entropy = -435.32043872 energy(sigma->0) = -435.32992294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) : 0.5993173E+02 (-0.3806377E+01)
number of electron 674.0000010 magnetization 57.8739857
augmentation part 199.7130563 magnetization 41.7854581
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.183508 electrons x Angstroem
Tr[quadrupol] -14408.624418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.139482 eV
added-field ion interaction -57.590765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28843E+01 rms(broyden)= 0.28842E+01
rms(prec ) = 0.40931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7209
1.7432 0.7032 0.7032 0.3347 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.92204552
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403988.05473670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.68134551
PAW double counting = 60993.98871636 -59366.13327367
entropy T*S EENTRO = 0.00100285
eigenvalues EBANDS = -2079.89100472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.40293298 eV
energy without entropy = -375.40393583 energy(sigma->0) = -375.40326726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.1126390E+02 (-0.1788853E+01)
number of electron 674.0000010 magnetization 56.3212906
augmentation part 200.6777974 magnetization 41.0969816
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.388042 electrons x Angstroem
Tr[quadrupol] -14412.717881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004405 eV
added-field ion interaction -17.181397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44453E+01 rms(broyden)= 0.44448E+01
rms(prec ) = 0.59310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
2.1609 0.7411 0.5080 0.5080 0.2967 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.46649008
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -404007.24126386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50228064
PAW double counting = 61570.90524211 -59946.51484970
entropy T*S EENTRO = -0.01777463
eigenvalues EBANDS = -2106.84993319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.66683669 eV
energy without entropy = -386.64906206 energy(sigma->0) = -386.66091181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9931
total energy-change (2. order) : 0.1549216E+02 (-0.4715926E+00)
number of electron 674.0000010 magnetization 55.2146150
augmentation part 200.8402865 magnetization 39.9767328
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.259695 electrons x Angstroem
Tr[quadrupol] -14407.208140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001973 eV
added-field ion interaction -11.498577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22074E+01 rms(broyden)= 0.22073E+01
rms(prec ) = 0.26613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
2.0718 0.5399 0.5399 0.5837 0.5837 0.1203 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.15174203
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403910.99031324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32242404
PAW double counting = 62285.29208464 -60669.12914656
entropy T*S EENTRO = -0.01165543
eigenvalues EBANDS = -2184.89278474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.17467739 eV
energy without entropy = -371.16302196 energy(sigma->0) = -371.17079225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10136
total energy-change (2. order) : 0.3930323E+00 (-0.1617756E+00)
number of electron 674.0000010 magnetization 54.2331415
augmentation part 201.0166411 magnetization 38.3965188
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.071470 electrons x Angstroem
Tr[quadrupol] -14401.481787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 2.098280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14355E+01 rms(broyden)= 0.14354E+01
rms(prec ) = 0.16388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
2.0715 0.6305 0.6305 0.5233 0.5233 0.1203 0.2791 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.75042274
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403790.96689126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55800940
PAW double counting = 62180.85792940 -60563.49060792
entropy T*S EENTRO = -0.01480637
eigenvalues EBANDS = -2318.55867296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.78164511 eV
energy without entropy = -370.76683874 energy(sigma->0) = -370.77670966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) :-0.3320669E+01 (-0.1145180E+00)
number of electron 674.0000010 magnetization 51.5904885
augmentation part 200.9938101 magnetization 35.6949174
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.200371 electrons x Angstroem
Tr[quadrupol] -14398.393337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001175 eV
added-field ion interaction 6.480508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12530E+01 rms(broyden)= 0.12530E+01
rms(prec ) = 0.13375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
2.1573 0.9155 0.9155 0.6069 0.4829 0.4829 0.1203 0.2948 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.13162626
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403726.29568036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.66091041
PAW double counting = 62170.14618278 -60552.20648600
entropy T*S EENTRO = -0.01148016
eigenvalues EBANDS = -2388.61035893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.10231414 eV
energy without entropy = -374.09083397 energy(sigma->0) = -374.09848741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10953
total energy-change (2. order) :-0.8258292E+01 (-0.2018239E+00)
number of electron 674.0000010 magnetization 49.2079966
augmentation part 201.0446107 magnetization 33.6048647
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.378084 electrons x Angstroem
Tr[quadrupol] -14392.761743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004182 eV
added-field ion interaction 22.380804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14658E+01 rms(broyden)= 0.14657E+01
rms(prec ) = 0.17839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
2.2453 1.0298 1.0298 0.7299 0.5581 0.5581 0.4298 0.1203 0.2750 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.02891478
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403623.25750327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.23121860
PAW double counting = 62349.79782530 -60732.61369204
entropy T*S EENTRO = -0.00783382
eigenvalues EBANDS = -2509.62250798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36060657 eV
energy without entropy = -382.35277274 energy(sigma->0) = -382.35799529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10861
total energy-change (2. order) :-0.4283930E+01 (-0.1694407E+00)
number of electron 674.0000010 magnetization 47.3156514
augmentation part 200.5808804 magnetization 32.1746110
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.438350 electrons x Angstroem
Tr[quadrupol] -14392.628892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005621 eV
added-field ion interaction 18.101034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14019E+01 rms(broyden)= 0.14019E+01
rms(prec ) = 0.17642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.1842 1.0169 0.9937 0.9937 0.6128 0.6128 0.1203 0.4069 0.3638 0.2962
0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.74770520
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403656.34952147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96056574
PAW double counting = 62384.54249070 -60765.73285294
entropy T*S EENTRO = -0.00977720
eigenvalues EBANDS = -2475.88611822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.64453633 eV
energy without entropy = -386.63475913 energy(sigma->0) = -386.64127726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.2338698E+01 (-0.1121109E+00)
number of electron 674.0000010 magnetization 44.8964736
augmentation part 200.2914800 magnetization 29.7669576
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.387171 electrons x Angstroem
Tr[quadrupol] -14393.684531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004385 eV
added-field ion interaction 12.522126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10452E+01 rms(broyden)= 0.10452E+01
rms(prec ) = 0.13048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7289
1.9412 1.9412 0.8291 0.8291 0.6875 0.6875 0.4953 0.4953 0.1203 0.2887
0.2371 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.17003314
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403693.92787387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.27592022
PAW double counting = 62301.15236061 -60680.49699918
entropy T*S EENTRO = -0.00750141
eigenvalues EBANDS = -2435.23214521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98323383 eV
energy without entropy = -388.97573243 energy(sigma->0) = -388.98073336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.3692877E+01 (-0.1125810E+00)
number of electron 674.0000010 magnetization 42.6213753
augmentation part 200.2519698 magnetization 28.5372223
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.437515 electrons x Angstroem
Tr[quadrupol] -14393.550777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005600 eV
added-field ion interaction 21.982674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75305E+00 rms(broyden)= 0.75303E+00
rms(prec ) = 0.87735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.3201 1.8303 1.0101 0.7256 0.7256 0.7790 0.4910 0.4910 0.1203 0.3157
0.2575 0.2575 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.62936640
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403685.74872533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.45151901
PAW double counting = 62200.49250054 -60578.95523496
entropy T*S EENTRO = -0.01044414
eigenvalues EBANDS = -2454.61806466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.67611127 eV
energy without entropy = -392.66566714 energy(sigma->0) = -392.67262990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.2872162E+01 (-0.6726064E-01)
number of electron 674.0000010 magnetization 40.5727456
augmentation part 200.3834511 magnetization 27.4538208
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.599443 electrons x Angstroem
Tr[quadrupol] -14392.185535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010512 eV
added-field ion interaction 35.484237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72470E+00 rms(broyden)= 0.72469E+00
rms(prec ) = 0.83926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
2.3280 1.9768 0.8019 0.8019 0.8870 0.8870 0.5158 0.5158 0.1203 0.3640
0.3330 0.2911 0.2369 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.12601757
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403643.73430827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.21435694
PAW double counting = 62189.53182209 -60568.63112817
entropy T*S EENTRO = -0.01244706
eigenvalues EBANDS = -2510.12555786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.54827290 eV
energy without entropy = -395.53582584 energy(sigma->0) = -395.54412388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.2568814E+01 (-0.5024737E-01)
number of electron 674.0000010 magnetization 38.0702864
augmentation part 200.4792331 magnetization 25.8036402
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.711111 electrons x Angstroem
Tr[quadrupol] -14391.111453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014794 eV
added-field ion interaction 42.094442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71904E+00 rms(broyden)= 0.71904E+00
rms(prec ) = 0.81805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
2.2455 2.2455 0.9264 0.9264 0.8527 0.8527 0.5499 0.5499 0.4372 0.4372
0.1203 0.2975 0.2671 0.2351 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.73194074
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403613.48219313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.24630134
PAW double counting = 62119.32519849 -60498.16671086
entropy T*S EENTRO = -0.01354955
eigenvalues EBANDS = -2547.84104531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.11708641 eV
energy without entropy = -398.10353686 energy(sigma->0) = -398.11256989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.2235955E+01 (-0.6202305E-01)
number of electron 674.0000010 magnetization 33.2457242
augmentation part 200.5013555 magnetization 21.9290262
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.796129 electrons x Angstroem
Tr[quadrupol] -14390.276293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018543 eV
added-field ion interaction 44.751761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69714E+00 rms(broyden)= 0.69713E+00
rms(prec ) = 0.78003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8244
3.0942 2.2373 1.3335 1.3335 0.7287 0.7287 0.6511 0.6511 0.5302 0.5302
0.1203 0.3237 0.2800 0.2406 0.1934 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.38551085
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403592.53361706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.74279956
PAW double counting = 62030.26842069 -60408.49276745
entropy T*S EENTRO = -0.01364832
eigenvalues EBANDS = -2572.79271146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35304133 eV
energy without entropy = -400.33939301 energy(sigma->0) = -400.34849189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12689
total energy-change (2. order) :-0.3580074E+01 (-0.1604509E+00)
number of electron 674.0000010 magnetization 28.6058084
augmentation part 200.4145459 magnetization 18.9047071
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.862590 electrons x Angstroem
Tr[quadrupol] -14389.867621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021768 eV
added-field ion interaction 48.487629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66932E+00 rms(broyden)= 0.66931E+00
rms(prec ) = 0.72371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8939
4.3868 2.1583 1.4908 1.4908 0.7478 0.7478 0.7025 0.7025 0.5262 0.5262
0.1203 0.3809 0.3002 0.2810 0.2416 0.1933 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.11815405
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403579.35691014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.28389958
PAW double counting = 61898.72606078 -60275.93180767
entropy T*S EENTRO = -0.01511281
eigenvalues EBANDS = -2591.84037080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.93311515 eV
energy without entropy = -403.91800234 energy(sigma->0) = -403.92807755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12401
total energy-change (2. order) :-0.3218854E+01 (-0.1223344E+00)
number of electron 674.0000010 magnetization 24.7272689
augmentation part 200.2559461 magnetization 16.8164901
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.796070 electrons x Angstroem
Tr[quadrupol] -14389.938363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018540 eV
added-field ion interaction 32.872550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59737E+00 rms(broyden)= 0.59736E+00
rms(prec ) = 0.63276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9520
5.5888 2.2657 1.5891 1.5891 0.7714 0.7714 0.7087 0.7087 0.5330 0.5330
0.4619 0.1203 0.3131 0.2851 0.2688 0.2388 0.1933 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.50630204
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403592.23422609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.81199518
PAW double counting = 61813.68561235 -60190.27331343
entropy T*S EENTRO = -0.02239998
eigenvalues EBANDS = -2564.70891071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.15196877 eV
energy without entropy = -407.12956879 energy(sigma->0) = -407.14450211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11943
total energy-change (2. order) :-0.2535532E+01 (-0.7929042E-01)
number of electron 674.0000010 magnetization 22.6298537
augmentation part 200.1374440 magnetization 16.5017166
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.634170 electrons x Angstroem
Tr[quadrupol] -14391.416763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011766 eV
added-field ion interaction 28.079242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55232E+00 rms(broyden)= 0.55231E+00
rms(prec ) = 0.56997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9414
6.0393 2.3218 1.6132 1.6132 0.7792 0.7792 0.7049 0.7049 0.5357 0.5357
0.4250 0.1203 0.3021 0.3021 0.2773 0.2335 0.2107 0.1984 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.71976921
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403614.09669667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.76100364
PAW double counting = 61716.14978818 -60092.12559045
entropy T*S EENTRO = -0.02739368
eigenvalues EBANDS = -2539.15135303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68750094 eV
energy without entropy = -409.66010726 energy(sigma->0) = -409.67836971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11030
total energy-change (2. order) :-0.1153909E+01 (-0.1928545E-01)
number of electron 674.0000010 magnetization 22.4325300
augmentation part 200.1059056 magnetization 17.2636730
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.539402 electrons x Angstroem
Tr[quadrupol] -14392.145293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008512 eV
added-field ion interaction 20.664432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53398E+00 rms(broyden)= 0.53398E+00
rms(prec ) = 0.54366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
6.0673 2.3254 1.6171 1.6171 0.7794 0.7794 0.7043 0.7043 0.5357 0.5357
0.4193 0.1203 0.2959 0.2959 0.2756 0.2337 0.1934 0.1934 0.1832 0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.30821237
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403626.28330530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76577907
PAW double counting = 61663.52752862 -60039.25720418
entropy T*S EENTRO = -0.02799819
eigenvalues EBANDS = -2519.95739377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84140952 eV
energy without entropy = -410.81341132 energy(sigma->0) = -410.83207678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10915
total energy-change (2. order) :-0.2534226E+00 (-0.1682781E-02)
number of electron 674.0000010 magnetization 21.7253221
augmentation part 200.1013203 magnetization 16.6639143
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.524222 electrons x Angstroem
Tr[quadrupol] -14392.222430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008040 eV
added-field ion interaction 18.518796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53433E+00 rms(broyden)= 0.53433E+00
rms(prec ) = 0.54446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8798
5.9304 2.3040 1.6041 1.6041 0.7801 0.7801 0.4455 0.7122 0.7122 0.5360
0.5360 0.1203 0.3819 0.3435 0.3435 0.2733 0.2624 0.2450 0.1983 0.1923
0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.16304892
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403627.92480780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52072092
PAW double counting = 61660.61625799 -60036.34191261
entropy T*S EENTRO = -0.02760264
eigenvalues EBANDS = -2516.18350877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09483213 eV
energy without entropy = -411.06722949 energy(sigma->0) = -411.08563125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10468
total energy-change (2. order) :-0.1868920E+00 (-0.1477840E-02)
number of electron 674.0000010 magnetization 23.6465312
augmentation part 200.0899558 magnetization 18.9373059
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.494735 electrons x Angstroem
Tr[quadrupol] -14392.571153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007161 eV
added-field ion interaction 17.477116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53960E+00 rms(broyden)= 0.53960E+00
rms(prec ) = 0.54884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9313
5.6588 2.0764 2.2950 1.5633 1.5633 0.7958 0.7958 0.7034 0.7034 0.5391
0.5391 0.5664 0.5664 0.1203 0.3725 0.3035 0.2768 0.2611 0.2387 0.1929
0.1953 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.12224812
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403632.80223212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35474921
PAW double counting = 61649.79793222 -60025.46264533
entropy T*S EENTRO = -0.02710308
eigenvalues EBANDS = -2510.34764504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28172415 eV
energy without entropy = -411.25462107 energy(sigma->0) = -411.27268979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) : 0.2941486E+00 (-0.4124782E-02)
number of electron 674.0000010 magnetization 27.4351354
augmentation part 200.1224195 magnetization 21.6819295
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.565631 electrons x Angstroem
Tr[quadrupol] -14391.726171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009360 eV
added-field ion interaction 19.981635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52080E+00 rms(broyden)= 0.52080E+00
rms(prec ) = 0.52908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
5.5493 3.5125 2.3376 1.5546 1.5546 0.8100 0.8100 0.6533 0.6533 0.6740
0.6740 0.5270 0.5270 0.4638 0.1203 0.3328 0.3183 0.2785 0.2591 0.2394
0.1928 0.1956 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.62456720
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403621.33405282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65275421
PAW double counting = 61664.95513189 -60040.71097270
entropy T*S EENTRO = -0.02880139
eigenvalues EBANDS = -2524.22917383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98757557 eV
energy without entropy = -410.95877418 energy(sigma->0) = -410.97797510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13577
total energy-change (2. order) : 0.3895370E+00 (-0.1398210E-01)
number of electron 674.0000010 magnetization 30.5637826
augmentation part 200.1549212 magnetization 22.7055689
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.668864 electrons x Angstroem
Tr[quadrupol] -14390.451302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013088 eV
added-field ion interaction 23.628470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47775E+00 rms(broyden)= 0.47774E+00
rms(prec ) = 0.48594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
5.9842 5.5245 2.3950 1.5542 1.5542 0.9079 0.9079 0.7683 0.7683 0.6802
0.6802 0.5341 0.5341 0.5692 0.1203 0.3767 0.3220 0.2904 0.2747 0.2573
0.2385 0.1928 0.1954 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.26767454
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403605.67784063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20143002
PAW double counting = 61677.06469567 -60052.75508651
entropy T*S EENTRO = -0.01934113
eigenvalues EBANDS = -2543.76254242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59803859 eV
energy without entropy = -410.57869746 energy(sigma->0) = -410.59159154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13787
total energy-change (2. order) :-0.4716676E+00 (-0.9871279E-02)
number of electron 674.0000010 magnetization 33.7274968
augmentation part 200.1374557 magnetization 24.5639990
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.707439 electrons x Angstroem
Tr[quadrupol] -14389.864726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014642 eV
added-field ion interaction 24.991164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53903E+00 rms(broyden)= 0.53902E+00
rms(prec ) = 0.55958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
7.2790 5.9429 2.4442 1.5516 1.5516 0.9882 0.9882 0.7706 0.7706 0.6842
0.6842 0.5349 0.5349 0.5490 0.1203 0.3878 0.3489 0.2993 0.2702 0.2660
0.2380 0.1928 0.1955 0.2034 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.62881482
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403600.88616493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11179910
PAW double counting = 61689.48027236 -60065.07586167
entropy T*S EENTRO = -0.01204236
eigenvalues EBANDS = -2550.39949538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06970621 eV
energy without entropy = -411.05766384 energy(sigma->0) = -411.06569209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12262
total energy-change (2. order) : 0.1360087E+00 (-0.5424603E-02)
number of electron 674.0000010 magnetization 28.1573810
augmentation part 200.1301596 magnetization 18.1449086
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.765074 electrons x Angstroem
Tr[quadrupol] -14388.876015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017124 eV
added-field ion interaction 27.027184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61354E+00 rms(broyden)= 0.61354E+00
rms(prec ) = 0.62786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0189
6.3996 5.0161 2.3906 1.5606 1.5606 0.9475 0.9475 0.7745 0.7745 0.6852
0.6852 0.5346 0.5346 0.5702 0.4101 0.3993 0.1203 0.3404 0.3015 0.2738
0.2624 0.2383 0.1928 0.1954 0.2158 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.66235177
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403588.16768599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54383502
PAW double counting = 61709.88118251 -60085.50738335
entropy T*S EENTRO = -0.01138291
eigenvalues EBANDS = -2565.41758639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93369748 eV
energy without entropy = -410.92231457 energy(sigma->0) = -410.92990318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13467
total energy-change (2. order) :-0.6519506E+00 (-0.1313313E-01)
number of electron 674.0000010 magnetization 18.9619656
augmentation part 200.1104337 magnetization 10.5465836
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.603015 electrons x Angstroem
Tr[quadrupol] -14391.286601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010638 eV
added-field ion interaction 21.302253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51435E+00 rms(broyden)= 0.51434E+00
rms(prec ) = 0.54409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0312
8.0824 2.2357 2.2357 2.3328 1.6317 1.6317 0.9915 0.9915 0.7819 0.7819
0.6614 0.6614 0.5350 0.5350 0.6086 0.5360 0.3748 0.1203 0.3078 0.2830
0.2830 0.2520 0.2391 0.1928 0.1955 0.2003 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.94390739
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403622.31949170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55113887
PAW double counting = 61673.72618229 -60049.28211220
entropy T*S EENTRO = -0.01332550
eigenvalues EBANDS = -2525.27491910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.58564808 eV
energy without entropy = -411.57232259 energy(sigma->0) = -411.58120625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16079
total energy-change (2. order) :-0.1016978E+01 (-0.5699188E-01)
number of electron 674.0000010 magnetization 9.0351740
augmentation part 199.9896300 magnetization 4.9059321
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.273356 electrons x Angstroem
Tr[quadrupol] -14396.587184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002186 eV
added-field ion interaction 19.443772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61279E+00 rms(broyden)= 0.61276E+00
rms(prec ) = 0.67167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
11.3418 2.4896 2.4896 2.3185 1.7898 1.7898 1.0657 1.0657 0.7869 0.7869
0.6716 0.6716 0.5329 0.5329 0.5952 0.5952 0.4192 0.1203 0.3244 0.3125
0.2798 0.2549 0.2549 0.2388 0.1597 0.1955 0.1929 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.09387872
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403692.47918541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39505791
PAW double counting = 61618.30982039 -59993.92519377
entropy T*S EENTRO = -0.02224227
eigenvalues EBANDS = -2453.05773301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.60262558 eV
energy without entropy = -412.58038331 energy(sigma->0) = -412.59521149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15787
total energy-change (2. order) :-0.8254435E+00 (-0.4470398E-01)
number of electron 674.0000010 magnetization 3.2168774
augmentation part 199.9468094 magnetization 1.9223207
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.212296 electrons x Angstroem
Tr[quadrupol] -14400.893380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001319 eV
added-field ion interaction -9.399865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44446E+00 rms(broyden)= 0.44443E+00
rms(prec ) = 0.46182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
14.3130 2.3931 2.3931 2.2558 1.8155 1.8155 1.1281 1.1281 0.7868 0.7868
0.6727 0.6727 0.6748 0.5317 0.5317 0.5189 0.5189 0.1203 0.3278 0.3278
0.2865 0.2715 0.2715 0.2395 0.2457 0.1597 0.1954 0.1928 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.25110891
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403752.97946148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45166231
PAW double counting = 61544.33272103 -59920.28092161
entropy T*S EENTRO = 0.01434071
eigenvalues EBANDS = -2363.30049082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42806911 eV
energy without entropy = -413.44240981 energy(sigma->0) = -413.43284934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14041
total energy-change (2. order) :-0.9406995E+00 (-0.1306567E-01)
number of electron 674.0000010 magnetization 3.2115189
augmentation part 200.0022503 magnetization 2.7758315
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.344851 electrons x Angstroem
Tr[quadrupol] -14402.746443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003479 eV
added-field ion interaction -22.471409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40231E+00 rms(broyden)= 0.40230E+00
rms(prec ) = 0.43136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
14.4307 2.3871 2.3871 2.1908 1.8096 1.8096 1.1551 1.1551 0.7863 0.7863
0.6750 0.6750 0.6940 0.5303 0.5303 0.4668 0.4668 0.3841 0.3841 0.1203
0.3240 0.3107 0.2801 0.2385 0.2511 0.2511 0.1597 0.1955 0.1928 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.17740424
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403774.45461434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45225614
PAW double counting = 61521.85748181 -59898.22997274
entropy T*S EENTRO = 0.00428391
eigenvalues EBANDS = -2328.25857954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36876865 eV
energy without entropy = -414.37305256 energy(sigma->0) = -414.37019662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) :-0.1343901E+00 (-0.1189119E-02)
number of electron 674.0000010 magnetization 3.8573836
augmentation part 200.0196798 magnetization 3.4713477
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.310958 electrons x Angstroem
Tr[quadrupol] -14402.521320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002829 eV
added-field ion interaction -23.973948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37325E+00 rms(broyden)= 0.37325E+00
rms(prec ) = 0.41003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
15.1397 2.4130 2.4130 1.9926 1.9926 2.0075 1.2287 1.2287 0.7956 0.7956
0.7493 0.7493 0.7239 0.6386 0.6386 0.5344 0.5344 0.5046 0.4085 0.1203
0.3315 0.3061 0.2797 0.2565 0.2565 0.2388 0.1597 0.2136 0.1954 0.1928
0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.67551608
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403770.39326626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28809942
PAW double counting = 61545.87109768 -59922.51224276
entropy T*S EENTRO = 0.00266192
eigenvalues EBANDS = -2330.51799674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50315879 eV
energy without entropy = -414.50582071 energy(sigma->0) = -414.50404609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.4189837E+00 (-0.2286552E-02)
number of electron 674.0000010 magnetization 3.8295595
augmentation part 200.0419310 magnetization 3.3469029
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.305328 electrons x Angstroem
Tr[quadrupol] -14402.294495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002727 eV
added-field ion interaction -25.361907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34089E+00 rms(broyden)= 0.34089E+00
rms(prec ) = 0.37625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
17.6948 2.5038 2.5038 2.2782 2.2782 1.6756 1.3121 1.3121 0.8955 0.8955
0.7923 0.7923 0.7189 0.6291 0.6291 0.5334 0.5334 0.5149 0.4322 0.1203
0.3554 0.3142 0.3040 0.2767 0.2618 0.2393 0.2451 0.1954 0.1928 0.1889
0.1597 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.28765821
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403764.05925419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80694041
PAW double counting = 61594.30946769 -59971.46352290
entropy T*S EENTRO = 0.00350758
eigenvalues EBANDS = -2334.88991117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92214251 eV
energy without entropy = -414.92565009 energy(sigma->0) = -414.92331170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12474
total energy-change (2. order) :-0.5425105E+00 (-0.4993535E-02)
number of electron 674.0000010 magnetization 3.1896054
augmentation part 200.0696456 magnetization 2.6819851
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.406967 electrons x Angstroem
Tr[quadrupol] -14402.714649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004845 eV
added-field ion interaction -33.804521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26255E+00 rms(broyden)= 0.26255E+00
rms(prec ) = 0.28987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
19.4600 2.5529 2.5529 2.2320 2.2320 1.5276 1.4129 1.4129 1.0161 1.0161
0.7860 0.7860 0.6233 0.6233 0.5319 0.5319 0.6434 0.5629 0.5629 0.1203
0.3796 0.3371 0.3079 0.2831 0.2831 0.2549 0.2391 0.2440 0.1954 0.1928
0.1890 0.1597 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.84292584
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403764.41685045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11615042
PAW double counting = 61649.54623401 -60027.51496325
entropy T*S EENTRO = 0.00117304
eigenvalues EBANDS = -2325.12229449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46465301 eV
energy without entropy = -415.46582605 energy(sigma->0) = -415.46504402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.2030275E+00 (-0.1586441E-02)
number of electron 674.0000010 magnetization 3.0494741
augmentation part 200.0754552 magnetization 2.6223202
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.429414 electrons x Angstroem
Tr[quadrupol] -14403.038609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005395 eV
added-field ion interaction -35.669041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22669E+00 rms(broyden)= 0.22669E+00
rms(prec ) = 0.26016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
20.1259 2.4963 2.4963 2.2702 2.2702 1.5572 1.5572 1.4540 1.0898 1.0898
0.7845 0.7845 0.6238 0.6238 0.5331 0.5331 0.6201 0.6201 0.5839 0.4256
0.3970 0.1203 0.3432 0.3009 0.2815 0.2733 0.2582 0.2402 0.2402 0.1954
0.1928 0.1890 0.1597 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.97785709
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403764.74236242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84153929
PAW double counting = 61639.59689408 -60017.67947839
entropy T*S EENTRO = 0.00171792
eigenvalues EBANDS = -2322.74681999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66768055 eV
energy without entropy = -415.66939847 energy(sigma->0) = -415.66825319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.2223174E+00 (-0.9914668E-03)
number of electron 674.0000010 magnetization 2.2784986
augmentation part 200.0783554 magnetization 1.8590382
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.431039 electrons x Angstroem
Tr[quadrupol] -14403.032749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005436 eV
added-field ion interaction -34.517944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18021E+00 rms(broyden)= 0.18021E+00
rms(prec ) = 0.20484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
21.0581 2.3675 2.3675 2.3690 2.3690 1.6381 1.6381 1.5821 1.1345 1.1345
0.7882 0.7882 0.6932 0.6932 0.6248 0.6248 0.5342 0.5342 0.6061 0.5052
0.4021 0.1203 0.3481 0.3179 0.3013 0.2763 0.2763 0.2545 0.2393 0.2404
0.1954 0.1928 0.1890 0.1597 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.12891295
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403758.63921652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53669334
PAW double counting = 61646.43041554 -60024.69154529
entropy T*S EENTRO = 0.00202471
eigenvalues EBANDS = -2329.74025454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88999794 eV
energy without entropy = -415.89202265 energy(sigma->0) = -415.89067284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.1558808E+00 (-0.1209826E-02)
number of electron 674.0000010 magnetization 1.8150368
augmentation part 200.0851003 magnetization 1.5426324
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.445983 electrons x Angstroem
Tr[quadrupol] -14403.055176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005819 eV
added-field ion interaction -34.383995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13368E+00 rms(broyden)= 0.13368E+00
rms(prec ) = 0.15057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
21.3870 2.3056 2.3056 2.3738 2.3738 1.7187 1.7187 1.7097 1.1607 1.1607
0.7919 0.7919 0.7498 0.7498 0.6467 0.6467 0.5333 0.5333 0.5480 0.5480
0.5400 0.1203 0.3762 0.3342 0.3095 0.2934 0.2750 0.2742 0.2549 0.2397
0.2400 0.1954 0.1928 0.1890 0.1597 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.26247848
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403749.11931119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27586013
PAW double counting = 61653.50543239 -60031.94673305
entropy T*S EENTRO = -0.00010573
eigenvalues EBANDS = -2339.10647164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04587875 eV
energy without entropy = -416.04577303 energy(sigma->0) = -416.04584351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10903
total energy-change (2. order) :-0.1293036E+00 (-0.8604269E-03)
number of electron 674.0000010 magnetization 1.2920662
augmentation part 200.0981857 magnetization 1.1071184
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.436416 electrons x Angstroem
Tr[quadrupol] -14402.876755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005572 eV
added-field ion interaction -31.042188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10167E+00 rms(broyden)= 0.10167E+00
rms(prec ) = 0.11311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
21.8177 2.6302 2.2682 2.2682 2.1509 2.1509 1.6304 1.6304 1.2457 1.2457
0.9151 0.9151 0.7886 0.7886 0.6447 0.6447 0.5331 0.5331 0.6157 0.6157
0.5346 0.1203 0.3689 0.3534 0.3534 0.2985 0.2985 0.2733 0.2733 0.2544
0.2394 0.2399 0.1954 0.1928 0.1890 0.1597 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.60453257
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403734.61616013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05395147
PAW double counting = 61663.35170323 -60041.93844432
entropy T*S EENTRO = -0.00109374
eigenvalues EBANDS = -2356.71264330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17518237 eV
energy without entropy = -416.17408863 energy(sigma->0) = -416.17481779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11552
total energy-change (2. order) :-0.1245547E+00 (-0.1148796E-02)
number of electron 674.0000010 magnetization 0.9582281
augmentation part 200.1258181 magnetization 0.8650785
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.383815 electrons x Angstroem
Tr[quadrupol] -14402.266882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004310 eV
added-field ion interaction -25.010389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81030E-01 rms(broyden)= 0.81028E-01
rms(prec ) = 0.93866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
22.3290 2.2750 2.2750 2.7341 2.5579 2.5579 1.5101 1.5101 1.1165 1.1165
1.1541 1.1541 0.7871 0.7871 0.6371 0.6371 0.6622 0.6622 0.5334 0.5334
0.5764 0.4747 0.3927 0.1203 0.3525 0.3163 0.3037 0.2772 0.2772 0.2603
0.2519 0.2398 0.2398 0.1954 0.1928 0.1890 0.1597 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.63759353
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403709.14177225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80804940
PAW double counting = 61674.78618405 -60053.51903848
entropy T*S EENTRO = -0.00206966
eigenvalues EBANDS = -2387.95165553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29973708 eV
energy without entropy = -416.29766742 energy(sigma->0) = -416.29904719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.6164423E-01 (-0.7153179E-03)
number of electron 674.0000010 magnetization 1.0202722
augmentation part 200.1479527 magnetization 0.9764211
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.326526 electrons x Angstroem
Tr[quadrupol] -14401.510808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003119 eV
added-field ion interaction -19.328824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70660E-01 rms(broyden)= 0.70658E-01
rms(prec ) = 0.84125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
22.4067 3.2381 3.2381 2.2771 2.2771 1.9460 1.6479 1.6479 1.1665 1.1665
1.0883 1.0883 0.7879 0.7879 0.7331 0.7331 0.6361 0.6361 0.5334 0.5334
0.6410 0.5327 0.1203 0.4050 0.3795 0.3416 0.3040 0.3040 0.2762 0.2762
0.2557 0.2485 0.2391 0.2405 0.1954 0.1928 0.1890 0.1597 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.32034937
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403685.11976734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65893641
PAW double counting = 61683.06908360 -60061.87060351
entropy T*S EENTRO = -0.00209835
eigenvalues EBANDS = -2417.50025335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36138131 eV
energy without entropy = -416.35928296 energy(sigma->0) = -416.36068186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.9141786E-01 (-0.6842579E-03)
number of electron 674.0000010 magnetization 1.2540707
augmentation part 200.1687755 magnetization 1.1710454
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.244022 electrons x Angstroem
Tr[quadrupol] -14400.342935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001742 eV
added-field ion interaction -12.260755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53751E-01 rms(broyden)= 0.53748E-01
rms(prec ) = 0.62224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
22.2109 3.6143 3.6143 2.2725 2.2725 1.9088 1.9088 1.4592 1.2741 1.2741
1.0893 1.0893 0.7883 0.7883 0.8511 0.8511 0.6398 0.6398 0.5334 0.5334
0.6150 0.6150 0.4914 0.1203 0.3871 0.3652 0.3365 0.3005 0.3005 0.2753
0.2753 0.2557 0.2441 0.2389 0.2413 0.1954 0.1928 0.1890 0.1597 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.38979565
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403655.89426792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49750563
PAW double counting = 61693.40291554 -60072.23464277
entropy T*S EENTRO = -0.00203103
eigenvalues EBANDS = -2453.69504614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45279917 eV
energy without entropy = -416.45076814 energy(sigma->0) = -416.45212216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12168
total energy-change (2. order) :-0.8768570E-01 (-0.9935374E-03)
number of electron 674.0000010 magnetization 1.1301174
augmentation part 200.1862911 magnetization 0.9603616
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.133718 electrons x Angstroem
Tr[quadrupol] -14398.796028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction -3.925820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54771E-01 rms(broyden)= 0.54767E-01
rms(prec ) = 0.59001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
22.2849 4.8330 3.0489 2.2766 2.2766 2.1669 2.1669 1.3330 1.3330 1.3626
1.0842 1.0842 0.7881 0.7881 0.8775 0.8775 0.6413 0.6413 0.5334 0.5334
0.6238 0.6238 0.4956 0.4055 0.1203 0.3733 0.3395 0.3021 0.3021 0.2800
0.2741 0.2741 0.2549 0.2390 0.2416 0.2416 0.1954 0.1928 0.1890 0.1597
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.72594993
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403619.50299787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34267333
PAW double counting = 61706.90235424 -60085.75848412
entropy T*S EENTRO = -0.00149268
eigenvalues EBANDS = -2498.33145957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54048487 eV
energy without entropy = -416.53899220 energy(sigma->0) = -416.53998731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11775
total energy-change (2. order) :-0.4197064E-01 (-0.6600856E-03)
number of electron 674.0000010 magnetization 0.7623923
augmentation part 200.2011259 magnetization 0.5831648
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.052917 electrons x Angstroem
Tr[quadrupol] -14397.348511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction -1.237811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53626E-01 rms(broyden)= 0.53623E-01
rms(prec ) = 0.56857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
22.6022 5.5554 2.8485 2.2830 2.2830 2.3745 2.3745 1.3814 1.3814 1.4204
1.1016 1.1016 0.7880 0.7880 0.8699 0.8699 0.6406 0.6406 0.6370 0.6370
0.5334 0.5334 0.5123 0.5123 0.1203 0.3783 0.3481 0.3481 0.3036 0.3036
0.2760 0.2760 0.2560 0.2445 0.2390 0.2412 0.1597 0.1954 0.1890 0.1928
0.1669 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.41439990
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403588.70880865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24114914
PAW double counting = 61715.20683865 -60094.08369945
entropy T*S EENTRO = -0.00131086
eigenvalues EBANDS = -2531.73399611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58245551 eV
energy without entropy = -416.58114466 energy(sigma->0) = -416.58201856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10996
total energy-change (2. order) :-0.4722141E-01 (-0.2786163E-03)
number of electron 674.0000010 magnetization 0.1504536
augmentation part 200.2095110 magnetization 0.0267044
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.019442 electrons x Angstroem
Tr[quadrupol] -14396.410104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.324905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40502E-01 rms(broyden)= 0.40501E-01
rms(prec ) = 0.44326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
23.2169 6.8170 2.7506 2.5707 2.5707 2.2889 2.2889 1.4295 1.4295 1.3773
1.1310 1.1310 0.7881 0.7881 0.8926 0.8926 0.6392 0.6392 0.7003 0.7003
0.5334 0.5334 0.5966 0.5322 0.1203 0.3854 0.3623 0.3623 0.3183 0.3054
0.2878 0.2746 0.2746 0.2554 0.2390 0.2411 0.2446 0.1954 0.1928 0.1890
0.1597 0.1669 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32737622
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403571.76273195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16186192
PAW double counting = 61715.30480886 -60094.16928668
entropy T*S EENTRO = -0.00155215
eigenvalues EBANDS = -2548.57312501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62967692 eV
energy without entropy = -416.62812477 energy(sigma->0) = -416.62915954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11140
total energy-change (2. order) :-0.8218690E-01 (-0.2795352E-03)
number of electron 674.0000010 magnetization 0.0729684
augmentation part 200.2135828 magnetization 0.0663513
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.007988 electrons x Angstroem
Tr[quadrupol] -14395.970241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.353688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30526E-01 rms(broyden)= 0.30525E-01
rms(prec ) = 0.33614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
23.2410 7.9709 2.9827 2.5304 2.5304 2.2897 2.2897 1.4822 1.4822 1.1333
1.1333 1.0706 1.0706 0.7881 0.7881 0.8305 0.8305 0.6401 0.6401 0.5333
0.5333 0.6622 0.6051 0.6051 0.4944 0.1203 0.3837 0.3837 0.3377 0.3061
0.3061 0.2803 0.2771 0.2753 0.2556 0.2389 0.2415 0.2432 0.1954 0.1928
0.1890 0.1597 0.1669 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00597892
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403561.26547796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05373475
PAW double counting = 61715.77368681 -60094.65935216
entropy T*S EENTRO = -0.00158269
eigenvalues EBANDS = -2560.70182335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71186382 eV
energy without entropy = -416.71028113 energy(sigma->0) = -416.71133626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.5353687E-01 (-0.1473635E-03)
number of electron 674.0000010 magnetization -0.1486687
augmentation part 200.2151111 magnetization -0.1430096
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.013619 electrons x Angstroem
Tr[quadrupol] -14395.501000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 1.009349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36572E-01 rms(broyden)= 0.36571E-01
rms(prec ) = 0.42452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
23.4475 5.8257 3.2597 2.1752 2.1752 2.2045 1.6729 1.6729 1.2343 1.2343
0.9582 0.9582 0.9447 0.9447 0.6531 0.6531 0.6168 0.5702 0.5702 0.5610
0.5610 0.3960 0.3791 0.1287 0.3375 0.3255 0.1622 0.1700 0.1670 0.1897
0.1916 0.1952 0.3008 0.2930 0.2717 0.2515 0.2515 0.2365 0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66163653
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403552.95020225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98655403
PAW double counting = 61720.28969513 -60099.21380148
entropy T*S EENTRO = -0.00168488
eigenvalues EBANDS = -2569.62056963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76540069 eV
energy without entropy = -416.76371581 energy(sigma->0) = -416.76483906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12452
total energy-change (2. order) : 0.3529480E-01 (-0.4151609E-03)
number of electron 674.0000010 magnetization -0.1129186
augmentation part 200.1952525 magnetization -0.0411697
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.040824 electrons x Angstroem
Tr[quadrupol] -14396.126346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -2.172967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19891E-01 rms(broyden)= 0.19886E-01
rms(prec ) = 0.21755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
23.4067 7.2736 3.2696 2.1732 2.1732 1.9657 1.9657 1.8350 1.2306 1.2306
0.9973 0.9973 0.9542 0.9542 0.6698 0.6698 0.6260 0.6260 0.6217 0.6217
0.5328 0.5328 0.1096 0.3801 0.3801 0.3372 0.3157 0.1615 0.1670 0.1685
0.1895 0.1921 0.1952 0.2990 0.2881 0.2699 0.2548 0.2548 0.2375 0.2415
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47927697
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403571.42193167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08054038
PAW double counting = 61707.27150898 -60086.08432058
entropy T*S EENTRO = -0.00122092
eigenvalues EBANDS = -2548.13693091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73010588 eV
energy without entropy = -416.72888497 energy(sigma->0) = -416.72969891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) :-0.4014936E-01 (-0.1062529E-03)
number of electron 674.0000010 magnetization -0.1205585
augmentation part 200.1861593 magnetization -0.0607442
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.045257 electrons x Angstroem
Tr[quadrupol] -14396.033025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -1.868832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14303E-01 rms(broyden)= 0.14303E-01
rms(prec ) = 0.15209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
23.4644 8.2916 3.2716 2.1644 2.1644 2.1735 2.1735 1.6725 1.2191 1.2191
1.0464 1.0464 0.9758 0.9758 0.6724 0.6724 0.6764 0.6764 0.6364 0.6364
0.5179 0.5179 0.1102 0.4035 0.4035 0.3637 0.3368 0.1615 0.1670 0.1686
0.1895 0.1919 0.1952 0.3131 0.2977 0.2878 0.2700 0.2511 0.2511 0.2371
0.2418 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.78340046
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403570.67223322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04533892
PAW double counting = 61708.70295269 -60087.50651357
entropy T*S EENTRO = -0.00146805
eigenvalues EBANDS = -2549.20470433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77025524 eV
energy without entropy = -416.76878719 energy(sigma->0) = -416.76976589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.3385555E-01 (-0.7188352E-04)
number of electron 674.0000010 magnetization -0.0412876
augmentation part 200.1809867 magnetization 0.0137200
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.053018 electrons x Angstroem
Tr[quadrupol] -14396.001073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction -2.031122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11528E-01 rms(broyden)= 0.11527E-01
rms(prec ) = 0.12168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
23.4058 9.2822 3.2750 2.1672 2.1672 2.2487 2.2487 1.9685 1.2168 1.2168
1.1361 1.1361 0.9552 0.9552 0.6708 0.6708 0.7201 0.7201 0.5716 0.5716
0.6236 0.5693 0.5693 0.1196 0.3909 0.3694 0.3386 0.1627 0.1670 0.1690
0.1895 0.1919 0.1952 0.3150 0.3086 0.2894 0.2894 0.2686 0.2511 0.2511
0.2372 0.2435 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62108804
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403570.91083074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01404990
PAW double counting = 61707.22329667 -60086.01260728
entropy T*S EENTRO = -0.00159021
eigenvalues EBANDS = -2548.82048904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80411080 eV
energy without entropy = -416.80252059 energy(sigma->0) = -416.80358073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11143
total energy-change (2. order) :-0.3795058E-01 (-0.5666858E-04)
number of electron 674.0000010 magnetization 0.0369211
augmentation part 200.1813757 magnetization 0.0691119
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.059382 electrons x Angstroem
Tr[quadrupol] -14395.925144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -2.097727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94773E-02 rms(broyden)= 0.94768E-02
rms(prec ) = 0.11023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
23.3182 10.0477 3.2753 2.1805 2.1805 2.3445 2.3445 2.1942 1.2595 1.2595
1.1712 1.1712 0.9558 0.9558 0.6659 0.6659 0.7569 0.7569 0.7285 0.5889
0.5889 0.5578 0.5578 0.4525 0.1195 0.3914 0.3743 0.3428 0.1628 0.1690
0.1670 0.3145 0.3027 0.1894 0.1921 0.1952 0.2880 0.2712 0.2642 0.2514
0.2514 0.2372 0.2420 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55446191
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403570.12264913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97696414
PAW double counting = 61705.46168955 -60084.24699792
entropy T*S EENTRO = -0.00160567
eigenvalues EBANDS = -2549.54689611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84206137 eV
energy without entropy = -416.84045570 energy(sigma->0) = -416.84152615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.2965341E-01 (-0.3412920E-04)
number of electron 674.0000010 magnetization 0.1075397
augmentation part 200.1830698 magnetization 0.1131197
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.062755 electrons x Angstroem
Tr[quadrupol] -14395.848838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -2.216908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84969E-02 rms(broyden)= 0.84966E-02
rms(prec ) = 0.11268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
16.3278 7.3075 2.3096 2.3096 2.0210 2.0210 2.2472 2.0736 1.1986 1.1986
0.8218 0.8218 0.8129 0.8129 0.5432 0.5432 0.7017 0.6480 0.6480 0.5851
0.1323 0.4249 0.3770 0.3770 0.3601 0.3601 0.1628 0.1670 0.1745 0.1928
0.1917 0.2185 0.3133 0.3033 0.2939 0.2728 0.2591 0.2511 0.2419 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.43526972
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403569.35175125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94882787
PAW double counting = 61703.42140860 -60082.20030858
entropy T*S EENTRO = -0.00162081
eigenvalues EBANDS = -2550.20651219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87171478 eV
energy without entropy = -416.87009397 energy(sigma->0) = -416.87117451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.4655161E-02 (-0.1234237E-04)
number of electron 674.0000010 magnetization 0.0336654
augmentation part 200.1840300 magnetization 0.0168891
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.063537 electrons x Angstroem
Tr[quadrupol] -14395.841599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -2.244532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64925E-02 rms(broyden)= 0.64922E-02
rms(prec ) = 0.71036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
16.4351 7.8810 2.2213 2.2213 2.6164 2.2040 2.2040 1.9727 1.2245 1.2245
0.9007 0.9007 0.8051 0.8051 0.7663 0.5858 0.5858 0.6505 0.6505 0.5763
0.4681 0.4681 0.1113 0.3921 0.3632 0.3632 0.1582 0.1669 0.1690 0.3333
0.1902 0.1931 0.2174 0.3084 0.3003 0.2867 0.2719 0.2511 0.2485 0.2421
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40764250
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403569.85074279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95097210
PAW double counting = 61702.78577639 -60081.56073370
entropy T*S EENTRO = -0.00157342
eigenvalues EBANDS = -2549.69068287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87636994 eV
energy without entropy = -416.87479652 energy(sigma->0) = -416.87584546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.1004293E-01 (-0.1125867E-04)
number of electron 674.0000010 magnetization 0.0046222
augmentation part 200.1845650 magnetization -0.0026089
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.070897 electrons x Angstroem
Tr[quadrupol] -14395.888091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction -2.716058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39772E-02 rms(broyden)= 0.39768E-02
rms(prec ) = 0.46861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
16.3599 8.5535 3.0069 2.2386 2.2386 2.2122 2.2122 1.8526 1.1750 1.1750
1.0549 0.9016 0.9016 0.7912 0.7912 0.5932 0.5932 0.6661 0.6661 0.5831
0.5831 0.1173 0.4205 0.4205 0.3751 0.3639 0.3639 0.1587 0.1669 0.1692
0.1901 0.1931 0.2174 0.3221 0.3085 0.2984 0.2835 0.2709 0.2510 0.2460
0.2420 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.93608780
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403571.13901838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94303404
PAW double counting = 61701.69989331 -60080.47890394
entropy T*S EENTRO = -0.00156898
eigenvalues EBANDS = -2547.92890860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88641287 eV
energy without entropy = -416.88484390 energy(sigma->0) = -416.88588988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9269
total energy-change (2. order) :-0.4201095E-02 (-0.9214138E-05)
number of electron 674.0000010 magnetization 0.0216035
augmentation part 200.1846368 magnetization 0.0198680
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.078796 electrons x Angstroem
Tr[quadrupol] -14395.946388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction -3.253772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29970E-02 rms(broyden)= 0.29966E-02
rms(prec ) = 0.33649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
16.3548 9.0218 3.1910 2.1779 2.1779 2.2098 2.2098 1.7489 1.7489 1.2374
1.2374 0.7380 0.7380 0.7692 0.7692 0.7818 0.6129 0.6129 0.6342 0.6342
0.6094 0.5293 0.4532 0.1184 0.3870 0.3601 0.3601 0.3579 0.1587 0.1669
0.1692 0.1901 0.1931 0.2174 0.3221 0.2984 0.2984 0.2810 0.2711 0.2510
0.2462 0.2421 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39833883
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403572.81271863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94230092
PAW double counting = 61701.68050031 -60080.46682473
entropy T*S EENTRO = -0.00154628
eigenvalues EBANDS = -2545.71363626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89061397 eV
energy without entropy = -416.88906769 energy(sigma->0) = -416.89009854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7952
total energy-change (2. order) :-0.1296487E-02 (-0.3524387E-05)
number of electron 674.0000010 magnetization 0.0187815
augmentation part 200.1840865 magnetization 0.0146978
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.081517 electrons x Angstroem
Tr[quadrupol] -14395.933307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction -4.095774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17794E-02 rms(broyden)= 0.17790E-02
rms(prec ) = 0.21393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
16.3653 9.4045 3.5442 2.2018 2.2018 2.2519 2.2519 2.0827 1.6483 1.2589
1.2589 0.7744 0.7744 0.8076 0.7922 0.7922 0.6087 0.6087 0.6494 0.6494
0.6002 0.5709 0.4519 0.1135 0.4170 0.3924 0.3636 0.3636 0.1586 0.1669
0.1691 0.1899 0.1932 0.2174 0.3335 0.3066 0.3011 0.2882 0.2740 0.2693
0.2510 0.2453 0.2421 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55632396
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403573.54304962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94322016
PAW double counting = 61702.06197653 -60080.84976072
entropy T*S EENTRO = -0.00155225
eigenvalues EBANDS = -2544.14204038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89191046 eV
energy without entropy = -416.89035820 energy(sigma->0) = -416.89139304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7689
total energy-change (2. order) :-0.1273715E-02 (-0.3356240E-05)
number of electron 674.0000010 magnetization -0.0008211
augmentation part 200.1838384 magnetization -0.0039814
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.084367 electrons x Angstroem
Tr[quadrupol] -14395.931755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction -4.742440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13462E-02 rms(broyden)= 0.13458E-02
rms(prec ) = 0.16879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
12.9656 8.0991 3.3925 2.2347 2.2347 2.4795 2.0942 1.5708 1.2179 1.2179
0.7956 0.7956 0.7082 0.7082 0.7969 0.6866 0.6866 0.7470 0.5811 0.5811
0.4594 0.0978 0.3816 0.3686 0.3608 0.3425 0.1577 0.2030 0.1901 0.1687
0.1666 0.3132 0.3028 0.2868 0.2747 0.2622 0.2560 0.2457 0.2405 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.90964432
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403574.21654964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94334079
PAW double counting = 61702.18103300 -60080.96905359
entropy T*S EENTRO = -0.00156448
eigenvalues EBANDS = -2542.82300644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89318417 eV
energy without entropy = -416.89161969 energy(sigma->0) = -416.89266268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7063
total energy-change (2. order) :-0.9582389E-03 (-0.1724944E-05)
number of electron 674.0000010 magnetization -0.0023530
augmentation part 200.1840471 magnetization -0.0021520
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.086325 electrons x Angstroem
Tr[quadrupol] -14395.946975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -4.852495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11219E-02 rms(broyden)= 0.11215E-02
rms(prec ) = 0.14252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
12.9653 8.4313 3.6067 2.2003 2.2003 2.4795 2.1085 1.7500 1.2574 0.7800
0.7800 0.9977 0.9977 0.6830 0.6830 0.8108 0.8108 0.7648 0.6073 0.6073
0.4813 0.0973 0.4163 0.3824 0.3599 0.3599 0.1577 0.1687 0.1667 0.1901
0.2025 0.3333 0.3129 0.3019 0.2745 0.2859 0.2625 0.2509 0.2405 0.2449
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.79957942
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403574.59478966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94281945
PAW double counting = 61702.06737433 -60080.85536859
entropy T*S EENTRO = -0.00156376
eigenvalues EBANDS = -2542.33516547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89414241 eV
energy without entropy = -416.89257866 energy(sigma->0) = -416.89362116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6682
total energy-change (2. order) :-0.5418209E-03 (-0.1119127E-05)
number of electron 674.0000010 magnetization 0.0036793
augmentation part 200.1839769 magnetization 0.0041533
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.088131 electrons x Angstroem
Tr[quadrupol] -14395.967141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -4.953982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10054E-02 rms(broyden)= 0.10049E-02
rms(prec ) = 0.12777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
13.0354 8.4312 3.9263 2.1832 2.1832 2.4793 2.1044 2.1044 1.4393 1.1626
1.1626 0.7783 0.7783 0.6963 0.6963 0.7815 0.7420 0.6907 0.6907 0.5997
0.5077 0.0990 0.4432 0.1579 0.1686 0.1666 0.1898 0.2012 0.3831 0.3685
0.3588 0.3409 0.3128 0.3128 0.2979 0.2804 0.2775 0.2631 0.2489 0.2448
0.2405 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.69808295
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403575.10152320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94332929
PAW double counting = 61702.09603268 -60080.88348299
entropy T*S EENTRO = -0.00156287
eigenvalues EBANDS = -2541.72853195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89468423 eV
energy without entropy = -416.89312136 energy(sigma->0) = -416.89416328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6483
total energy-change (2. order) :-0.2682247E-03 (-0.6119818E-06)
number of electron 674.0000010 magnetization 0.0092694
augmentation part 200.1839698 magnetization 0.0084043
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.089423 electrons x Angstroem
Tr[quadrupol] -14395.984137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -5.026627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89333E-03 rms(broyden)= 0.89284E-03
rms(prec ) = 0.11291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
13.0634 8.5993 4.1273 2.1874 2.1874 2.5085 2.1732 2.1548 1.5958 1.1909
1.1909 0.7976 0.7976 0.6971 0.6971 0.8190 0.7419 0.7014 0.7014 0.6373
0.5945 0.4494 0.0983 0.3855 0.3855 0.3520 0.3520 0.1578 0.1665 0.1686
0.1894 0.1993 0.2159 0.3182 0.3182 0.3008 0.2856 0.2748 0.2649 0.2405
0.2550 0.2444 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.62543200
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403575.51516655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94392584
PAW double counting = 61702.11221657 -60080.89918432
entropy T*S EENTRO = -0.00156784
eigenvalues EBANDS = -2541.24358002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89495246 eV
energy without entropy = -416.89338462 energy(sigma->0) = -416.89442984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4708
total energy-change (2. order) :-0.1764705E-03 (-0.3183553E-06)
number of electron 674.0000010 magnetization 0.0036458
augmentation part 200.1839370 magnetization 0.0014301
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.090337 electrons x Angstroem
Tr[quadrupol] -14395.999082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction -5.077987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63347E-03 rms(broyden)= 0.63279E-03
rms(prec ) = 0.70664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
13.3038 8.5628 4.3578 2.1774 2.1774 2.4391 2.4391 2.1589 1.7961 1.1561
1.1561 0.8117 0.8117 0.8615 0.8615 0.6866 0.6866 0.7336 0.7336 0.6687
0.5930 0.5350 0.0975 0.4364 0.3850 0.3850 0.3495 0.3495 0.1575 0.1686
0.1666 0.1894 0.1955 0.2091 0.3189 0.3139 0.2993 0.2837 0.2760 0.2642
0.2406 0.2441 0.2508 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57406638
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403575.86634669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94445840
PAW double counting = 61702.07723299 -60080.86350449
entropy T*S EENTRO = -0.00156598
eigenvalues EBANDS = -2540.84244139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89512893 eV
energy without entropy = -416.89356295 energy(sigma->0) = -416.89460693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4279
total energy-change (2. order) :-0.1067993E-03 (-0.1629725E-06)
number of electron 674.0000010 magnetization 0.0043650
augmentation part 200.1840379 magnetization 0.0032330
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.091361 electrons x Angstroem
Tr[quadrupol] -14396.001434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -5.408126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40952E-03 rms(broyden)= 0.40848E-03
rms(prec ) = 0.50829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
10.0560 4.2813 4.2813 2.5513 2.5513 1.6176 1.6176 1.6314 1.6314 1.3304
0.7640 0.7640 0.9622 0.9622 0.7533 0.7533 0.7576 0.7576 0.5761 0.5761
0.0918 0.4640 0.4040 0.1699 0.1699 0.1664 0.1901 0.2023 0.3835 0.3734
0.3503 0.3185 0.3033 0.3019 0.2857 0.2688 0.2402 0.2440 0.2509 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.24392284
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403576.18981752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94462797
PAW double counting = 61701.92146185 -60080.70740977
entropy T*S EENTRO = -0.00156633
eigenvalues EBANDS = -2540.18942664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89523573 eV
energy without entropy = -416.89366940 energy(sigma->0) = -416.89471362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3554
total energy-change (2. order) :-0.4047208E-04 (-0.8175177E-07)
number of electron 674.0000010 magnetization 0.0042010
augmentation part 200.1840001 magnetization 0.0029820
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.092046 electrons x Angstroem
Tr[quadrupol] -14395.999085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -5.723329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38229E-03 rms(broyden)= 0.38118E-03
rms(prec ) = 0.49958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
10.1519 4.4779 4.4779 2.8264 2.4289 1.5794 1.5794 1.6626 1.6626 1.3179
1.3179 0.7501 0.7501 0.8698 0.8698 0.7661 0.7661 0.7385 0.5738 0.5738
0.5761 0.0936 0.4267 0.3846 0.3811 0.1726 0.1664 0.1691 0.1902 0.2023
0.3525 0.3348 0.3132 0.3132 0.3003 0.2859 0.2698 0.2406 0.2442 0.2505
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.92871561
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403576.44487203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94500540
PAW double counting = 61701.92118463 -60080.70718154
entropy T*S EENTRO = -0.00156340
eigenvalues EBANDS = -2539.61953673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89527620 eV
energy without entropy = -416.89371280 energy(sigma->0) = -416.89475507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3412
total energy-change (2. order) :-0.3379359E-04 (-0.6445657E-07)
number of electron 674.0000010 magnetization 0.0002044
augmentation part 200.1839872 magnetization -0.0008913
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.092507 electrons x Angstroem
Tr[quadrupol] -14396.008506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction -5.751971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24045E-03 rms(broyden)= 0.23868E-03
rms(prec ) = 0.26175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1411
10.6423 4.6155 4.6155 2.9976 2.3974 1.6120 1.6120 1.9643 1.4749 1.4749
1.2656 0.9603 0.9603 0.7395 0.7395 0.7869 0.7869 0.7372 0.6210 0.5601
0.5601 0.5534 0.0897 0.4031 0.3860 0.3791 0.1724 0.1663 0.1688 0.1901
0.2021 0.3454 0.3165 0.3135 0.3003 0.2858 0.2772 0.2701 0.2406 0.2438
0.2502 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.90007145
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403576.64908270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94527392
PAW double counting = 61701.87983547 -60080.66580413
entropy T*S EENTRO = -0.00156431
eigenvalues EBANDS = -2539.38701156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89530999 eV
energy without entropy = -416.89374568 energy(sigma->0) = -416.89478856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) :-0.2897876E-04 (-0.9679540E-07)
number of electron 674.0000010 magnetization -0.0009400
augmentation part 200.1840268 magnetization -0.0010663
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.091588 electrons x Angstroem
Tr[quadrupol] -14396.180080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -2.415677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95349E-03 rms(broyden)= 0.95301E-03
rms(prec ) = 0.13970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
10.6628 4.5893 4.5893 3.0530 2.3873 1.7264 1.7264 1.9502 1.5144 1.3749
1.3749 1.0276 0.9350 0.8689 0.8689 0.6973 0.6973 0.7371 0.6483 0.5965
0.5965 0.0214 0.5714 0.4663 0.3995 0.3803 0.1697 0.1697 0.1663 0.3584
0.1901 0.2011 0.3395 0.3240 0.2981 0.2981 0.2846 0.2700 0.2369 0.2558
0.2428 0.2474 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23637029
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403576.73456747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94519353
PAW double counting = 61701.84432313 -60080.63037302
entropy T*S EENTRO = -0.00156013
eigenvalues EBANDS = -2542.63769716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89533897 eV
energy without entropy = -416.89377884 energy(sigma->0) = -416.89481893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.1876389E-05 (-0.1271281E-07)
number of electron 674.0000010 magnetization -0.0009400
augmentation part 200.1840268 magnetization -0.0010663
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.091339 electrons x Angstroem
Tr[quadrupol] -14396.264523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -0.773964 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87808492
Ewald energy TEWEN = 353673.13233855
-Hartree energ DENC = -403576.74715764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94516296
PAW double counting = 61701.82501832 -60080.61108415
entropy T*S EENTRO = -0.00155986
eigenvalues EBANDS = -2544.26677727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89534085 eV
energy without entropy = -416.89378098 energy(sigma->0) = -416.89482089
--------------------------------------------------------------------------------------------------------
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 -73.8684 2 -73.8608 3 -73.8642 4 -73.8716 5 -73.8734
6 -73.8771 7 -73.8700 8 -73.8819 9 -73.8769 10 -73.8572
11 -73.8656 12 -73.8567 13 -73.8750 14 -73.8659 15 -73.8710
16 -73.8617 17 -74.3752 18 -74.3970 19 -74.3818 20 -74.3831
21 -74.3754 22 -74.3994 23 -74.3837 24 -74.4105 25 -74.3904
26 -74.3854 27 -74.3859 28 -74.3797 29 -74.3968 30 -74.3854
31 -74.3933 32 -74.4022 33 -74.4216 34 -74.3848 35 -74.4152
36 -74.3829 37 -74.3781 38 -74.3655 39 -74.3821 40 -74.3774
41 -74.3972 42 -74.3939 43 -74.3948 44 -74.3924 45 -74.3780
46 -74.3894 47 -74.4110 48 -74.3771 49 -73.9013 50 -73.8375
51 -73.9091 52 -73.8667 53 -73.9304 54 -73.8377 55 -73.8834
56 -73.8678 57 -73.8679 58 -73.8593 59 -73.8575 60 -73.8858
61 -73.8799 62 -73.9298 63 -73.8531 64 -73.8589 65 -40.3675
66 -39.9566 67 -39.7943 68 -40.1018 69 -77.0618 70 -76.3372
71 -76.3397 72 -76.3397 73 -94.8113
E-fermi : -0.2150 XC(G=0): -5.1518 alpha+bet : -5.3850
Fermi energy: -0.2149572611
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3491 1.00000
2 -21.4249 1.00000
3 -20.8601 1.00000
4 -20.6135 1.00000
5 -10.6926 1.00000
6 -9.8872 1.00000
7 -9.8003 1.00000
8 -8.7103 1.00000
9 -8.4578 1.00000
10 -7.9957 1.00000
11 -7.9946 1.00000
12 -7.9918 1.00000
13 -7.9850 1.00000
14 -7.9824 1.00000
15 -7.9791 1.00000
16 -7.3486 1.00000
17 -7.2999 1.00000
18 -7.0622 1.00000
19 -7.0603 1.00000
20 -7.0565 1.00000
21 -6.9182 1.00000
22 -6.9172 1.00000
23 -6.9146 1.00000
24 -6.9121 1.00000
25 -6.9043 1.00000
26 -6.9022 1.00000
27 -6.8914 1.00000
28 -6.8886 1.00000
29 -6.8862 1.00000
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31 -6.5803 1.00000
32 -6.5408 1.00000
33 -6.4576 1.00000
34 -6.4548 1.00000
35 -6.4537 1.00000
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93 -5.0999 1.00000
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120 -4.2460 1.00000
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125 -4.1953 1.00000
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128 -4.1231 1.00000
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130 -4.1132 1.00000
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231 -2.3932 1.00000
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234 -2.3317 1.00000
235 -2.3190 1.00000
236 -2.2902 1.00000
237 -2.2520 1.00000
238 -2.2458 1.00000
239 -2.2433 1.00000
240 -2.2358 1.00000
241 -2.2306 1.00000
242 -2.2257 1.00000
243 -2.1542 1.00000
244 -2.1464 1.00000
245 -2.1421 1.00000
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248 -2.0394 1.00000
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250 -1.8671 1.00000
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255 -1.8073 1.00000
256 -1.7932 1.00000
257 -1.7752 1.00000
258 -1.7666 1.00000
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260 -1.7588 1.00000
261 -1.7570 1.00000
262 -1.7548 1.00000
263 -1.7340 1.00000
264 -1.7325 1.00000
265 -1.7268 1.00000
266 -1.7245 1.00000
267 -1.7202 1.00000
268 -1.7128 1.00000
269 -1.5716 1.00000
270 -1.5583 1.00000
271 -1.5515 1.00000
272 -1.5444 1.00000
273 -1.5427 1.00000
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275 -1.5107 1.00000
276 -1.4870 1.00000
277 -1.4822 1.00000
278 -1.4792 1.00000
279 -1.4671 1.00000
280 -1.4471 1.00000
281 -1.4395 1.00000
282 -1.4301 1.00000
283 -1.4274 1.00000
284 -1.4241 1.00000
285 -1.4075 1.00000
286 -1.3974 1.00000
287 -1.3626 1.00000
288 -1.3058 1.00000
289 -1.2897 1.00000
290 -1.2776 1.00000
291 -1.2760 1.00000
292 -1.2613 1.00000
293 -1.2580 1.00000
294 -1.2515 1.00000
295 -1.1638 1.00000
296 -1.1616 1.00000
297 -1.1574 1.00000
298 -0.9816 1.00000
299 -0.9733 1.00000
300 -0.9491 1.00000
301 -0.7591 1.00000
302 -0.7564 1.00000
303 -0.7517 1.00000
304 -0.7489 1.00000
305 -0.7468 1.00000
306 -0.7455 1.00000
307 -0.6873 1.00000
308 -0.6830 1.00000
309 -0.6049 1.00000
310 -0.5600 1.00000
311 -0.5516 1.00000
312 -0.5468 1.00000
313 -0.5410 1.00000
314 -0.5216 1.00000
315 -0.5029 1.00000
316 -0.4373 1.00000
317 -0.4193 1.00000
318 -0.4091 1.00000
319 -0.3467 1.00062
320 -0.3459 1.00067
321 -0.3447 1.00075
322 -0.2391 0.86085
323 -0.2303 0.74675
324 -0.1901 0.13158
325 -0.1879 0.10819
326 -0.1827 0.06051
327 -0.1790 0.03332
328 -0.1730 0.00047
329 -0.1685 -0.01608
330 -0.1656 -0.02366
331 -0.1642 -0.02653
332 -0.1635 -0.02788
333 -0.1574 -0.03452
334 -0.1550 -0.03536
335 -0.1496 -0.03453
336 -0.1205 -0.01123
337 -0.1203 -0.01113
338 -0.1176 -0.00944
339 0.0276 -0.00000
340 0.0447 -0.00000
341 0.0505 -0.00000
342 0.0568 -0.00000
343 0.0597 -0.00000
344 0.0624 -0.00000
345 0.0638 -0.00000
346 0.0838 -0.00000
347 0.0851 -0.00000
348 0.0884 -0.00000
349 0.0903 -0.00000
350 0.0933 -0.00000
351 0.0960 -0.00000
352 0.1112 -0.00000
353 0.1715 -0.00000
354 0.3652 -0.00000
355 0.3687 -0.00000
356 0.3696 -0.00000
357 0.3947 -0.00000
358 0.3954 -0.00000
359 0.3976 -0.00000
360 0.4612 -0.00000
361 0.7277 -0.00000
362 0.7384 -0.00000
363 0.7546 -0.00000
364 1.2403 0.00000
365 1.8459 0.00000
366 1.8472 0.00000
367 1.8480 0.00000
368 1.8506 0.00000
369 1.8512 0.00000
370 1.8541 0.00000
371 2.1092 0.00000
372 2.1430 0.00000
373 2.1553 0.00000
374 2.1669 0.00000
375 2.1826 0.00000
376 2.1863 0.00000
377 2.2104 0.00000
378 2.2375 0.00000
379 2.3065 0.00000
380 2.3740 0.00000
381 2.3886 0.00000
382 2.3897 0.00000
383 2.3918 0.00000
384 2.4173 0.00000
385 2.4403 0.00000
386 2.5190 0.00000
387 2.5260 0.00000
388 2.5318 0.00000
389 2.8617 0.00000
390 2.8697 0.00000
391 2.8774 0.00000
392 3.4609 0.00000
393 3.4915 0.00000
394 3.5051 0.00000
395 3.5144 0.00000
396 3.5392 0.00000
397 3.5768 0.00000
398 4.3700 0.00000
399 4.4150 0.00000
400 4.4632 0.00000
401 4.4777 0.00000
402 4.5296 0.00000
403 4.5801 0.00000
404 4.7921 0.00000
405 5.1635 0.00000
406 5.2257 0.00000
407 5.2878 0.00000
408 5.3562 0.00000
409 5.3621 0.00000
410 5.3776 0.00000
411 5.4031 0.00000
412 5.4181 0.00000
413 5.4688 0.00000
414 5.5406 0.00000
415 5.7452 0.00000
416 5.8120 0.00000
417 5.8261 0.00000
418 5.8873 0.00000
419 5.9271 0.00000
420 5.9450 0.00000
421 5.9703 0.00000
422 6.1598 0.00000
423 6.2822 0.00000
424 6.3224 0.00000
425 6.3757 0.00000
426 6.3966 0.00000
427 6.4068 0.00000
428 6.4483 0.00000
429 6.5526 0.00000
430 6.6113 0.00000
431 6.6743 0.00000
432 6.8001 0.00000
433 6.8182 0.00000
434 6.8489 0.00000
435 6.9299 0.00000
436 6.9986 0.00000
437 7.0337 0.00000
438 7.0886 0.00000
439 7.1496 0.00000
440 7.1697 0.00000
441 7.1781 0.00000
442 7.2275 0.00000
443 7.2989 0.00000
444 7.3245 0.00000
445 7.3591 0.00000
446 7.4307 0.00000
447 7.4605 0.00000
448 7.4814 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3490 1.00000
2 -21.4248 1.00000
3 -20.8601 1.00000
4 -20.6134 1.00000
5 -10.6924 1.00000
6 -9.8650 1.00000
7 -9.5792 1.00000
8 -8.9045 1.00000
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10 -8.2946 1.00000
11 -8.2930 1.00000
12 -8.2185 1.00000
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14 -7.4063 1.00000
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31 -6.5909 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.74511
E6 (eV) : -19.9566
E8 (eV) : -17.7885
% E8 : 47.13
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 389231.66551388680.27949************ -375.08495 -173.76576 -33.21011
Hartree399464.17273399011.57122************ -248.39630 -164.95238 15.23194
E(xc) -2991.26633 -2991.51479 -3010.39645 -0.47142 -0.13530 -0.20256
Local ************************806959.15587 600.02886 332.44255 12.51198
n-local 308.28138 307.63106 245.21824 0.34024 1.79762 -0.47086
augment 3336.20441 3336.47556 3450.45688 0.83213 -0.19343 -0.18591
Kinetic 9859.91001 9856.83018 10172.55869 21.99076 3.75814 6.04428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.72367 -39.66286 -26.72456 0.02200 0.02247 -0.01816
-------------------------------------------------------------------------------------
Total -66.28505 -64.78381 5.72722 -0.73869 -1.02609 -0.29940
in kB -34.33943 -33.56171 2.96702 -0.38268 -0.53158 -0.15511
external pressure = -21.64 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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0.896E+01 0.159E+02 -.741E+03 -.896E+01 -.160E+02 0.741E+03 0.242E-01 0.673E-01 0.320E+00 0.171E-03 0.198E-03 0.676E-01
0.142E+02 -.548E+01 -.732E+03 -.142E+02 0.548E+01 0.732E+03 0.551E-01 0.656E-02 0.392E+00 0.670E-03 -.511E-03 0.681E-01
0.823E+01 0.825E+01 -.770E+03 -.829E+01 -.825E+01 0.770E+03 0.922E-01 0.137E-01 0.383E+00 0.170E-02 0.308E-03 0.672E-01
0.149E+01 -.399E+01 -.772E+03 -.153E+01 0.398E+01 0.772E+03 0.382E-01 0.350E-02 0.407E+00 0.924E-03 0.392E-03 0.677E-01
0.200E+01 0.135E+02 -.785E+03 -.201E+01 -.136E+02 0.784E+03 0.220E-01 0.580E-01 0.362E+00 -.406E-03 0.760E-03 0.673E-01
-.491E+01 -.562E+01 -.788E+03 0.493E+01 0.561E+01 0.788E+03 -.161E-01 0.180E-01 0.409E+00 0.436E-03 0.416E-03 0.679E-01
0.206E+01 0.530E+01 -.787E+03 -.206E+01 -.534E+01 0.787E+03 -.121E-02 0.535E-01 0.372E+00 0.674E-03 0.104E-02 0.671E-01
0.634E+01 -.543E+01 -.779E+03 -.633E+01 0.550E+01 0.779E+03 -.497E-02 -.812E-01 0.412E+00 0.135E-03 -.112E-03 0.676E-01
-.162E+02 -.673E+01 -.744E+03 0.163E+02 0.674E+01 0.743E+03 -.161E-01 -.295E-01 0.326E+00 -.897E-03 0.104E-03 0.682E-01
-.722E+01 0.141E+02 -.738E+03 0.732E+01 -.142E+02 0.738E+03 -.123E+00 0.625E-01 0.366E+00 -.191E-02 0.329E-03 0.679E-01
-.205E+00 -.747E+01 -.710E+03 0.220E+00 0.751E+01 0.710E+03 -.306E-01 -.533E-01 0.271E+00 -.699E-03 -.744E-03 0.685E-01
-.919E+01 0.521E+01 -.773E+03 0.925E+01 -.533E+01 0.772E+03 -.835E-01 0.139E+00 0.412E+00 0.641E-04 0.181E-03 0.679E-01
-.581E+01 -.155E+02 -.753E+03 0.580E+01 0.156E+02 0.753E+03 0.670E-02 -.160E+00 0.469E+00 -.449E-03 -.294E-03 0.680E-01
-.120E+01 -.141E+01 -.794E+03 0.120E+01 0.140E+01 0.793E+03 0.165E-03 0.131E-01 0.344E+00 0.453E-03 -.475E-03 0.672E-01
0.475E+01 -.175E+02 -.772E+03 -.477E+01 0.175E+02 0.772E+03 0.128E-01 0.403E-02 0.276E+00 -.116E-03 -.890E-03 0.676E-01
-.277E+01 0.655E+01 -.790E+03 0.279E+01 -.657E+01 0.790E+03 -.306E-01 0.313E-01 0.348E+00 -.709E-03 -.685E-03 0.673E-01
0.126E+02 0.553E+02 -.241E+04 -.129E+02 -.560E+02 0.241E+04 0.336E+00 0.729E+00 0.211E+01 -.747E-03 0.102E-03 0.225E-01
0.236E+02 0.545E+02 -.261E+04 -.236E+02 -.547E+02 0.261E+04 0.267E-01 0.273E+00 0.957E+00 0.558E-03 0.559E-03 0.206E-01
0.626E+02 0.502E+02 -.250E+04 -.632E+02 -.511E+02 0.250E+04 0.593E+00 0.833E+00 0.222E+01 0.119E-02 0.356E-03 0.220E-01
-.120E+02 0.601E+02 -.259E+04 0.121E+02 -.603E+02 0.258E+04 -.285E-01 0.189E+00 0.100E+01 -.101E-02 0.284E-03 0.212E-01
0.209E+02 -.752E+02 -.246E+04 -.206E+02 0.761E+02 0.246E+04 -.279E+00 -.874E+00 0.215E+01 0.874E-04 -.100E-02 0.222E-01
0.104E+02 -.228E+02 -.263E+04 -.104E+02 0.229E+02 0.263E+04 0.667E-01 -.290E-01 0.862E+00 -.299E-03 -.524E-03 0.208E-01
0.466E+02 -.262E+02 -.257E+04 -.470E+02 0.265E+02 0.257E+04 0.423E+00 -.248E+00 0.119E+01 0.421E-03 -.268E-05 0.221E-01
0.614E+01 0.686E+01 -.265E+04 -.618E+01 -.685E+01 0.265E+04 0.459E-01 0.112E-01 0.972E+00 -.135E-03 0.269E-03 0.211E-01
0.117E+02 0.160E+02 -.265E+04 -.117E+02 -.162E+02 0.264E+04 0.632E-01 0.141E+00 0.938E+00 0.853E-03 0.256E-03 0.209E-01
0.285E+00 0.117E+02 -.263E+04 -.327E+00 -.117E+02 0.263E+04 0.249E-01 0.188E-02 0.943E+00 0.573E-03 0.569E-03 0.213E-01
-.238E+02 0.171E+02 -.264E+04 0.238E+02 -.172E+02 0.264E+04 -.811E-02 0.102E+00 0.910E+00 -.410E-03 -.212E-03 0.212E-01
-.721E+02 0.246E+02 -.251E+04 0.725E+02 -.248E+02 0.251E+04 -.444E+00 0.180E+00 0.849E+00 -.103E-02 0.257E-03 0.226E-01
-.116E+02 -.212E+02 -.264E+04 0.117E+02 0.213E+02 0.264E+04 -.727E-01 -.894E-01 0.905E+00 0.650E-03 0.800E-04 0.213E-01
-.367E+02 -.770E+02 -.245E+04 0.372E+02 0.774E+02 0.245E+04 -.529E+00 -.497E+00 0.211E+00 -.616E-03 -.625E-03 0.232E-01
-.448E+01 -.471E+02 -.263E+04 0.453E+01 0.472E+02 0.263E+04 -.461E-01 -.157E+00 0.857E+00 -.211E-03 -.721E-03 0.209E-01
-.349E+02 -.266E+02 -.262E+04 0.349E+02 0.266E+02 0.262E+04 -.831E-01 -.715E-01 0.870E+00 0.133E-03 0.369E-03 0.212E-01
-.561E+02 0.595E+02 -.281E+03 0.601E+02 -.659E+02 0.282E+03 -.400E+01 0.631E+01 -.166E+01 -.883E-04 0.515E-04 -.191E-02
-.544E+02 -.547E+02 -.270E+03 0.581E+02 0.586E+02 0.266E+03 -.385E+01 -.384E+01 0.391E+01 -.916E-04 0.774E-05 -.160E-02
-.369E+02 0.325E+02 -.317E+03 0.438E+02 -.361E+02 0.320E+03 -.688E+01 0.365E+01 -.262E+01 -.175E-03 0.994E-04 -.198E-02
0.151E+02 -.924E+02 -.329E+03 -.151E+02 0.100E+03 0.331E+03 -.665E-01 -.789E+01 -.236E+01 -.672E-05 -.196E-03 -.194E-02
-.141E+02 -.960E+02 -.172E+04 -.216E+02 0.105E+03 0.173E+04 0.358E+02 -.860E+01 -.818E+01 -.525E-03 -.159E-03 -.115E-01
0.158E+03 -.492E+01 -.182E+04 -.192E+03 -.166E+02 0.180E+04 0.340E+02 0.216E+02 0.203E+02 0.198E-03 0.187E-03 -.115E-01
-.190E+03 0.277E+03 -.159E+04 0.211E+03 -.317E+03 0.157E+04 -.211E+02 0.405E+02 0.147E+02 -.138E-03 0.171E-03 -.113E-01
0.257E+03 0.596E+01 -.160E+04 -.305E+03 -.754E+01 0.161E+04 0.481E+02 0.169E+01 -.808E+01 -.158E-03 0.116E-03 -.114E-01
-.156E+03 -.175E+03 -.167E+04 0.160E+03 0.182E+03 0.168E+04 -.492E+01 -.644E+01 -.455E+01 -.210E-03 0.577E-05 -.112E-01
-----------------------------------------------------------------------------------------------
-.771E+02 -.474E+02 -.149E+02 -.568E-12 0.568E-13 -.161E-10 0.771E+02 0.474E+02 0.121E+02 -.113E-02 0.336E-03 0.273E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99949 6.36553 0.02211 0.011406 -0.000288 -0.017162
9.61752 8.76465 0.01899 0.002827 0.000704 -0.008328
8.23127 6.36613 0.02340 -0.002099 -0.002683 -0.036130
6.84181 8.76538 0.02873 -0.001499 0.003538 -0.020173
12.38468 3.96513 0.02452 0.005780 -0.002734 -0.023248
11.00177 1.56176 0.03593 -0.002719 -0.004695 -0.016802
9.61584 3.96419 0.02682 0.007052 -0.004639 -0.029742
2.68723 1.56502 0.02580 -0.003036 -0.001343 -0.015137
15.15755 8.76573 0.03253 0.001902 -0.002515 -0.012695
13.76967 6.36696 0.01807 0.002851 0.000290 -0.014158
12.38531 8.76536 0.02342 0.005203 -0.005684 -0.003071
5.45762 6.36574 0.01755 -0.008159 0.001224 -0.031729
8.22857 1.56205 0.03009 0.004079 -0.009921 -0.019398
6.84556 3.96214 0.02319 -0.005844 0.000285 -0.045686
5.45814 1.56205 0.02640 0.002535 -0.002919 -0.012170
4.07095 3.96278 0.01719 -0.002159 0.002128 -0.033099
12.38604 7.16161 2.31973 0.003991 -0.005338 -0.003030
11.00321 4.75789 2.31946 0.006957 -0.000932 -0.025196
9.61887 7.16293 2.31655 -0.000863 0.015386 -0.029273
13.77018 4.76006 2.30830 0.009022 0.000752 -0.014531
11.00302 9.55967 2.32509 -0.007383 -0.002395 -0.004586
4.07466 2.35911 2.31924 -0.000116 0.011882 -0.012865
8.23283 9.56559 2.31369 -0.002498 0.005477 0.000209
12.38935 2.35752 2.32508 0.015129 0.002071 -0.018860
8.23155 4.75762 2.31131 -0.008892 0.011639 -0.052828
6.84193 7.16164 2.31184 -0.002769 0.004893 -0.026798
5.45507 4.75768 2.30040 -0.002730 0.004614 -0.009091
15.15682 7.16049 2.31568 0.003652 -0.003944 -0.015776
9.61712 2.35489 2.32441 0.006841 -0.006627 -0.034417
13.77120 9.55992 2.32866 0.003782 -0.003938 -0.010242
6.84488 2.35623 2.32158 -0.016917 -0.000952 -0.032888
16.54438 9.55703 2.33668 0.003765 -0.006424 -0.016507
5.45326 3.14683 4.56074 0.026054 0.026856 0.010274
4.06364 5.55333 4.54512 0.013768 0.004128 -0.000312
2.67720 3.15014 4.57212 0.035409 0.012490 0.005243
12.38132 5.55173 4.57300 0.004358 -0.006588 -0.015740
6.84097 0.75227 4.58861 0.012531 0.009259 -0.016899
11.00137 7.95651 4.58522 0.000771 0.011217 -0.013574
4.07113 0.75795 4.58507 -0.001359 0.007382 -0.017396
13.77188 7.96350 4.57850 0.005789 -0.010724 -0.002644
9.62425 5.55727 4.55897 0.008039 -0.018786 -0.051379
8.24071 3.14552 4.55919 -0.022291 0.024827 -0.027431
6.84540 5.55909 4.53806 -0.015522 -0.023298 -0.017215
11.01175 3.14087 4.57649 -0.022439 0.018646 -0.024478
8.23035 7.98246 4.55585 -0.002557 0.011232 -0.049357
1.30038 0.75531 4.59069 -0.000768 0.004722 -0.016369
5.45809 7.95920 4.58324 -0.000799 -0.019972 -0.016637
9.61912 0.75031 4.59392 -0.011805 0.015346 -0.021318
6.83908 3.94066 6.80074 0.014871 0.002168 0.027444
5.45378 1.54285 6.89025 0.009251 0.018581 -0.042282
4.04720 3.93982 6.82673 0.043980 0.022312 0.047611
8.23016 1.54363 6.87618 0.002237 0.039319 0.016696
5.45476 6.35796 6.81735 -0.002353 -0.011909 0.046109
15.15318 8.75176 6.89647 0.000510 0.014796 -0.022396
13.75271 6.35984 6.84089 0.012216 -0.002214 0.019171
12.38278 8.75370 6.89217 0.009261 0.016087 -0.009037
2.67818 1.54568 6.88930 0.009874 0.011220 -0.010469
12.38271 3.95029 6.88487 -0.016501 0.002648 -0.042621
10.99936 1.54669 6.89879 -0.003833 0.017545 -0.036517
9.63501 3.94772 6.83181 -0.030219 0.002550 0.023757
9.61849 8.76456 6.88612 -0.001186 -0.002235 -0.019101
8.25200 6.39485 6.78647 -0.019050 -0.057493 -0.007636
6.84558 8.76185 6.88988 -0.004984 -0.006519 -0.033835
11.00371 6.35747 6.88809 -0.001694 -0.007719 -0.048809
8.28663 4.08605 9.51897 0.025581 -0.027808 -0.907931
8.33359 5.46738 8.69977 -0.231397 -0.011397 0.215954
5.54182 4.83682 9.56736 0.004510 0.086457 0.059953
4.74630 6.17762 9.53571 -0.049129 -0.022302 0.099453
7.75095 4.89713 9.30321 0.128195 0.225225 -0.168948
4.71170 5.24622 9.24604 0.015824 0.046961 0.095440
8.43908 3.23620 10.95375 0.244725 -0.439067 0.572985
6.36322 4.37289 11.69635 0.629729 0.106037 0.013291
7.81207 4.44597 11.49320 -0.848687 -0.086895 1.032358
-----------------------------------------------------------------------------------
total drift: -0.000425 0.000122 0.010500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6404495610 eV
energy without entropy= -454.6388896989 energy(sigma->0) = -454.63992961
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.202 7.792
5 0.376 0.214 7.202 7.792
6 0.377 0.214 7.203 7.793
7 0.376 0.214 7.203 7.793
8 0.376 0.214 7.202 7.792
9 0.376 0.215 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.792
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.838
23 0.366 0.274 7.198 7.838
24 0.366 0.275 7.196 7.837
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.840
28 0.365 0.274 7.198 7.838
29 0.366 0.275 7.197 7.838
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.198 7.838
32 0.366 0.274 7.196 7.836
33 0.367 0.277 7.193 7.837
34 0.366 0.275 7.200 7.841
35 0.367 0.276 7.194 7.838
36 0.365 0.273 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.271 7.199 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.198 7.841
42 0.367 0.275 7.198 7.841
43 0.368 0.276 7.199 7.843
44 0.367 0.275 7.199 7.841
45 0.367 0.275 7.203 7.844
46 0.366 0.275 7.198 7.838
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.199 7.837
49 0.369 0.215 7.218 7.801
50 0.374 0.212 7.206 7.793
51 0.368 0.214 7.209 7.790
52 0.375 0.214 7.204 7.793
53 0.367 0.217 7.210 7.793
54 0.374 0.213 7.206 7.793
55 0.377 0.215 7.208 7.800
56 0.375 0.215 7.202 7.792
57 0.376 0.215 7.202 7.793
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.203 7.791
60 0.378 0.218 7.213 7.809
61 0.376 0.217 7.201 7.794
62 0.386 0.229 7.222 7.837
63 0.375 0.214 7.205 7.794
64 0.375 0.215 7.204 7.794
65 1.152 0.725 0.379 2.256
66 1.136 0.656 0.328 2.120
67 1.163 0.633 0.349 2.145
68 1.176 0.627 0.351 2.154
69 0.150 0.637 0.000 0.787
70 0.148 0.639 0.000 0.786
71 0.154 0.627 0.000 0.781
72 0.155 0.622 0.000 0.777
73 0.525 0.689 0.106 1.320
--------------------------------------------------
tot 29.47 21.51 462.40 513.37
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): 6052.188
User time (sec): 4811.166
System time (sec): 1241.023
Elapsed time (sec): 6057.149
Maximum memory used (kb): 217644.
Average memory used (kb): N/A
Minor page faults: 129574
Major page faults: 6
Voluntary context switches: 3005