./neb1_max1_image03_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 20:33:49
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.665 0.666 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.81
2 0.415 0.916 0.999- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.81
19 2.81
3 0.415 0.666 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.81
4 0.165 0.916 0.999- 6 2.77 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.915 0.416 1.000- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.80 24 2.81
20 2.82
6 0.915 0.166 0.999- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.83
7 0.665 0.416 0.999- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.80 29 2.81
18 2.81
8 0.165 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.80 24 2.80
22 2.82
9 0.915 0.916 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.81 32 2.81
28 2.81
10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 9 2.77 16 2.77 28 2.80 17 2.80
20 2.82
11 0.665 0.916 0.999- 10 2.77 15 2.77 9 2.77 2 2.77 1 2.77 13 2.77 30 2.81 21 2.81
17 2.81
12 0.165 0.666 0.999- 4 2.77 10 2.77 3 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80
27 2.81
13 0.665 0.166 0.999- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.81
31 2.81
14 0.415 0.416 0.999- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.80 31 2.80
27 2.81
15 0.415 0.166 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.82
16 0.165 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.81
22 2.81
17 0.749 0.749 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.81
18 0.749 0.499 0.079- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.80 1 2.80 7 2.81
19 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.76 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
23 2.77 1 2.81 3 2.81 2 2.81
20 0.999 0.499 0.079- 36 2.76 34 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78
35 2.78 16 2.81 5 2.82 10 2.82
21 0.499 0.999 0.079- 38 2.76 37 2.76 39 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.80 2 2.81 11 2.81
22 0.248 0.250 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77
21 2.78 16 2.81 8 2.82 15 2.82
23 0.249 0.999 0.079- 45 2.76 46 2.76 39 2.76 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.80 2 2.80 4 2.81
24 0.999 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.80 5 2.81 6 2.83
25 0.499 0.499 0.079- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 29 2.77 31 2.77
27 2.78 14 2.80 3 2.80 7 2.80
26 0.249 0.749 0.079- 43 2.75 47 2.76 45 2.76 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.80 12 2.80 4 2.80
27 0.248 0.499 0.079- 43 2.75 20 2.76 22 2.76 34 2.76 31 2.77 33 2.77 28 2.77 25 2.78
26 2.78 16 2.80 14 2.81 12 2.81
28 0.999 0.748 0.079- 47 2.75 40 2.76 27 2.77 20 2.77 17 2.77 26 2.77 34 2.77 30 2.78
32 2.78 10 2.80 12 2.80 9 2.81
29 0.749 0.249 0.079- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.80 13 2.81 7 2.81
30 0.749 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.78 17 2.78
28 2.78 13 2.80 9 2.81 11 2.81
31 0.498 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 33 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.999 0.999 0.079- 47 2.75 46 2.77 29 2.77 48 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 4 2.80 9 2.81
33 0.331 0.332 0.157- 35 2.74 49 2.75 22 2.75 34 2.76 27 2.77 39 2.77 31 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.082 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.76 28 2.77 36 2.77 43 2.78 40 2.78
53 2.78 47 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.74 34 2.76 36 2.77 22 2.77 39 2.77 20 2.78 44 2.78 46 2.78
58 2.79 24 2.79 57 2.79 51 2.80
36 0.832 0.582 0.156- 20 2.76 18 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.80
37 0.582 0.082 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 40 2.77 48 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 22 2.76 21 2.76 23 2.76 45 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.80 56 2.81
41 0.583 0.582 0.156- 18 2.76 19 2.76 25 2.77 36 2.77 43 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 64 2.80 62 2.80
42 0.583 0.331 0.156- 29 2.75 49 2.75 31 2.75 25 2.76 48 2.76 37 2.76 41 2.77 44 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.583 0.156- 27 2.75 26 2.75 25 2.76 49 2.76 45 2.77 41 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 29 2.76 46 2.76 18 2.76 48 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 23 2.76 26 2.76 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.082 0.083 0.156- 24 2.75 44 2.76 23 2.76 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77
35 2.78 57 2.80 63 2.80 59 2.80
47 0.082 0.833 0.156- 32 2.75 28 2.75 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.76 30 2.77 32 2.77 44 2.77 40 2.77 46 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.75 60 2.76 43 2.76 52 2.77 62 2.77
50 2.79 53 2.80 51 2.80
50 0.417 0.163 0.235- 56 2.76 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80
33 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 35 2.80 49 2.80
53 2.81 33 2.84 34 2.84
52 0.666 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.166 0.667 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 55 2.80 49 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 36 2.79 58 2.79 40 2.79 34 2.80
53 2.80
56 0.666 0.915 0.235- 55 2.75 50 2.76 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 37 2.81
40 2.81
57 0.166 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.80
58 0.914 0.415 0.236- 60 2.75 64 2.76 59 2.77 51 2.78 35 2.79 55 2.79 44 2.79 57 2.80
36 2.80
59 0.916 0.165 0.236- 54 2.76 58 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.416 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.80
62 0.416 0.665 0.236- 64 2.76 61 2.76 53 2.77 60 2.77 63 2.77 49 2.77 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.498 0.359 0.323- 69 0.99 66 1.57 67 2.41 49 2.73
66 0.411 0.521 0.315- 69 0.99 65 1.57 67 2.32 49 2.65
67 0.252 0.444 0.322- 70 1.01 68 1.58 66 2.32 65 2.41 51 2.71
68 0.088 0.540 0.320- 70 0.98 67 1.58 51 2.67
69 0.406 0.441 0.329- 65 0.99 66 0.99
70 0.163 0.443 0.316- 68 0.98 67 1.01
71 0.549 0.458 0.406-
72 0.297 0.586 0.421-
73 0.423 0.455 0.414-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665063410 0.665805970 0.999517850
0.415277470 0.915593050 0.999472550
0.415241630 0.665832390 0.999462700
0.165127640 0.915833500 0.999288270
0.915206630 0.415659820 0.999745280
0.915068990 0.165768290 0.999433940
0.665297400 0.415612670 0.999363740
0.165155680 0.165819150 0.999779930
0.914969170 0.915978810 0.999319130
0.915024440 0.665814900 0.999582810
0.665180310 0.915710540 0.999375410
0.165106840 0.665845300 0.999464740
0.665433250 0.165572060 0.999403120
0.415302110 0.415610600 0.999483840
0.415269150 0.165576940 0.999684020
0.165136240 0.415632590 0.999665980
0.748709150 0.748695300 0.078790090
0.748803460 0.499043960 0.078776770
0.498741580 0.748893030 0.078921490
0.999320210 0.498565040 0.079389840
0.498500210 0.998864590 0.078808300
0.248286500 0.249567010 0.079451870
0.248863210 0.999113100 0.078716990
0.999453250 0.249628600 0.079249770
0.498731420 0.499028070 0.078544800
0.248702730 0.749118700 0.078562790
0.248370560 0.498729030 0.078947370
0.998883200 0.748368280 0.078685140
0.749023650 0.248841580 0.078749960
0.748592450 0.999204750 0.078708140
0.497889430 0.249199920 0.078805900
0.998539970 0.999466020 0.078568750
0.330915200 0.332309330 0.156689740
0.082404490 0.581791170 0.156713980
0.083135890 0.332928840 0.157776870
0.832082960 0.581941930 0.156446260
0.582293070 0.082279920 0.156198170
0.582490470 0.832034830 0.156254980
0.332276340 0.081666940 0.156474380
0.832343990 0.832390200 0.155989360
0.582600450 0.581517090 0.156238820
0.582926590 0.331349470 0.155782270
0.332277220 0.582670580 0.155798060
0.832905890 0.331676190 0.156220920
0.331937620 0.832327780 0.156133610
0.082052320 0.082539920 0.156216190
0.081504280 0.832951910 0.155712330
0.832337520 0.082213350 0.156357060
0.417134380 0.414753680 0.233067470
0.417017790 0.163095340 0.235255150
0.164422670 0.415119930 0.237538030
0.666160550 0.164657790 0.235663420
0.165516730 0.667470130 0.234436440
0.915583260 0.915482060 0.235321840
0.913611260 0.666962970 0.235098970
0.665870740 0.914933440 0.235368460
0.166020060 0.163143440 0.235653890
0.913766090 0.415163140 0.235615150
0.915681330 0.164808800 0.235529850
0.666025150 0.414917540 0.235403380
0.416083370 0.914413070 0.235443280
0.416212490 0.665199010 0.235585120
0.165919870 0.915010720 0.235212290
0.665353780 0.665153040 0.235504510
0.498287290 0.358753250 0.322938720
0.411060330 0.520721020 0.315481750
0.251762460 0.443670570 0.321668460
0.088436660 0.539605540 0.319623400
0.405680280 0.440858130 0.328748410
0.162637780 0.442647420 0.315811190
0.549359440 0.458329990 0.405583790
0.297178360 0.586317560 0.421033760
0.422626450 0.454548800 0.414470360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66506341 0.66580597 0.99951785
0.41527747 0.91559305 0.99947255
0.41524163 0.66583239 0.99946270
0.16512764 0.91583350 0.99928827
0.91520663 0.41565982 0.99974528
0.91506899 0.16576829 0.99943394
0.66529740 0.41561267 0.99936374
0.16515568 0.16581915 0.99977993
0.91496917 0.91597881 0.99931913
0.91502444 0.66581490 0.99958281
0.66518031 0.91571054 0.99937541
0.16510684 0.66584530 0.99946474
0.66543325 0.16557206 0.99940312
0.41530211 0.41561060 0.99948384
0.41526915 0.16557694 0.99968402
0.16513624 0.41563259 0.99966598
0.74870915 0.74869530 0.07879009
0.74880346 0.49904396 0.07877677
0.49874158 0.74889303 0.07892149
0.99932021 0.49856504 0.07938984
0.49850021 0.99886459 0.07880830
0.24828650 0.24956701 0.07945187
0.24886321 0.99911310 0.07871699
0.99945325 0.24962860 0.07924977
0.49873142 0.49902807 0.07854480
0.24870273 0.74911870 0.07856279
0.24837056 0.49872903 0.07894737
0.99888320 0.74836828 0.07868514
0.74902365 0.24884158 0.07874996
0.74859245 0.99920475 0.07870814
0.49788943 0.24919992 0.07880590
0.99853997 0.99946602 0.07856875
0.33091520 0.33230933 0.15668974
0.08240449 0.58179117 0.15671398
0.08313589 0.33292884 0.15777687
0.83208296 0.58194193 0.15644626
0.58229307 0.08227992 0.15619817
0.58249047 0.83203483 0.15625498
0.33227634 0.08166694 0.15647438
0.83234399 0.83239020 0.15598936
0.58260045 0.58151709 0.15623882
0.58292659 0.33134947 0.15578227
0.33227722 0.58267058 0.15579806
0.83290589 0.33167619 0.15622092
0.33193762 0.83232778 0.15613361
0.08205232 0.08253992 0.15621619
0.08150428 0.83295191 0.15571233
0.83233752 0.08221335 0.15635706
0.41713438 0.41475368 0.23306747
0.41701779 0.16309534 0.23525515
0.16442267 0.41511993 0.23753803
0.66616055 0.16465779 0.23566342
0.16551673 0.66747013 0.23443644
0.91558326 0.91548206 0.23532184
0.91361126 0.66696297 0.23509897
0.66587074 0.91493344 0.23536846
0.16602006 0.16314344 0.23565389
0.91376609 0.41516314 0.23561515
0.91568133 0.16480880 0.23552985
0.66602515 0.41491754 0.23540338
0.41608337 0.91441307 0.23544328
0.41621249 0.66519901 0.23558512
0.16591987 0.91501072 0.23521229
0.66535378 0.66515304 0.23550451
0.49828729 0.35875325 0.32293872
0.41106033 0.52072102 0.31548175
0.25176246 0.44367057 0.32166846
0.08843666 0.53960554 0.31962340
0.40568028 0.44085813 0.32874841
0.16263778 0.44264742 0.31581119
0.54935944 0.45832999 0.40558379
0.29717836 0.58631756 0.42103376
0.42262645 0.45454880 0.41447036
position of ions in cartesian coordinates (Angst):
11.06435341 6.39276061 29.03840274
9.67968386 8.79110048 29.03708667
8.29475082 6.39301428 29.03680050
6.90763068 8.79340917 29.03173289
12.45099359 3.99097311 29.04501013
11.06420642 1.59163036 29.03596495
9.68001362 3.99052040 29.03392547
2.75027462 1.59211869 29.04601680
15.22185412 8.79480437 29.03262945
13.83569581 6.39284635 29.04028998
12.45098291 8.79222857 29.03426452
5.52160302 6.39313824 29.03685977
8.29543219 1.58974625 29.03506956
6.90832941 3.99050052 29.03741467
5.52191493 1.58979310 29.04323038
4.13488737 3.99071166 29.04270627
12.45121819 7.18862557 2.28904203
11.06833411 4.79158901 2.28865505
9.68094889 7.19052408 2.29285951
13.84313335 4.78699064 2.30646621
11.06397765 9.59063525 2.28957107
4.13618976 2.39622686 2.30826833
8.29765484 9.59302133 2.28691830
12.46464168 2.39681822 2.30239684
8.29572237 4.79143644 2.28191576
6.91004420 7.19269086 2.28243841
5.51833888 4.78856520 2.29361139
15.22306000 7.18548568 2.28599298
9.68379099 2.38926162 2.28787615
13.83861092 9.59390131 2.28666118
6.90147749 2.39270223 2.28950135
16.61120237 9.59640990 2.28261157
5.51096378 3.19068030 4.55221463
4.13874050 5.58608940 4.55291886
2.76729361 3.19662855 4.58379837
12.45118632 5.58753693 4.54514094
6.91193954 0.79001369 4.53793333
11.07035684 7.98881315 4.53958380
4.13663108 0.78412814 4.54595790
13.84242776 7.99222525 4.53186690
9.68284365 5.58345782 4.53911431
8.29966788 3.18146417 4.52585043
6.91392939 5.59453309 4.52630917
11.07297449 3.18460119 4.53859427
8.29412645 7.99162592 4.53605771
1.36726176 0.79251009 4.53845686
5.52105693 7.99761852 4.52381851
9.68378828 0.78937452 4.54254947
6.92389331 3.98227278 6.77117178
5.52754530 1.56596593 6.83472916
4.12413418 3.98578934 6.90105232
8.29842748 1.58096785 6.84659038
5.53515460 6.40873910 6.81094366
15.22590877 8.79003481 6.83666666
13.82639229 6.40386959 6.83019175
12.45432983 8.78476721 6.83802109
2.74502525 1.56642776 6.84631352
12.43226914 3.98620422 6.84518802
11.06567649 1.58241778 6.84270985
9.68422869 3.98384608 6.83903560
9.68207764 8.77977086 6.84019479
8.30200353 6.38693286 6.84431558
6.91185302 8.78550922 6.83348397
11.06395322 6.38649148 6.84197367
7.51319192 3.44458258 9.38214821
7.44397556 4.99972210 9.16550526
5.25073073 4.25991936 9.34524410
3.97176464 5.18104252 9.28583018
6.94161156 4.23291562 9.55093371
4.25694255 4.25009555 9.17507629
8.63142239 4.40067233 11.78318670
6.54500870 5.62954971 12.23204557
7.20538559 4.36436709 12.04136298
--------------------------------------------------------------------------------------------------------
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 4718 (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 : 9008
total energy-change (2. order) : 0.4214595E+04 (-0.2538101E+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 261,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14404.194453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009969 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64223332
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -400170.33916570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38158185
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00196866
eigenvalues EBANDS = 2459.97420118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4214.59508983 eV
energy without entropy = 4214.59312118 energy(sigma->0) = 4214.59443361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4320507E+04 (-0.3926213E+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 261,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14404.194453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009969 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64223332
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -400170.33916570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38158185
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00119985
eigenvalues EBANDS = -1860.53199710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.91187725 eV
energy without entropy = -105.91307710 energy(sigma->0) = -105.91227720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3215073E+03 (-0.3006771E+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 261,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14404.194453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009969 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64223332
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -400170.33916570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38158185
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01399833
eigenvalues EBANDS = -2182.05212341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.41920508 eV
energy without entropy = -427.43320341 energy(sigma->0) = -427.42387119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8431872E+01 (-0.8334728E+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 261,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14404.194453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009969 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64223332
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -400170.33916570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38158185
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01419174
eigenvalues EBANDS = -2190.48418924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.85107750 eV
energy without entropy = -435.86526924 energy(sigma->0) = -435.85580808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.2809287E+00 (-0.2801989E+00)
number of electron 674.0000008 magnetization 69.8752167
augmentation part 188.3530460 magnetization 53.6331423
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14404.194453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99808E+01 rms(broyden)= 0.99804E+01
rms(prec ) = 0.10056E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64223332
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -400170.33916570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38158185
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01430950
eigenvalues EBANDS = -2190.76523573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.13200623 eV
energy without entropy = -436.14631573 energy(sigma->0) = -436.13677606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4871748E+02 (-0.1097854E+02)
number of electron 674.0000009 magnetization 66.9540188
augmentation part 199.4025634 magnetization 50.3061364
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.728049 electrons x Angstroem
Tr[quadrupol] -14390.558861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015507 eV
added-field ion interaction 30.364993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71192E+01 rms(broyden)= 0.71185E+01
rms(prec ) = 0.75367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9408
0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.00168861
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399307.77724035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16342221
PAW double counting = 52093.45184836 -50385.34488608
entropy T*S EENTRO = 0.01871857
eigenvalues EBANDS = -2950.01042308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41452494 eV
energy without entropy = -387.43324351 energy(sigma->0) = -387.42076447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10954
total energy-change (2. order) :-0.3246636E+03 (-0.3449890E+02)
number of electron 674.0000008 magnetization 65.2896479
augmentation part 183.5504998 magnetization 46.7843847
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -5.679409 electrons x Angstroem
Tr[quadrupol] -14407.528595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.943658 eV
added-field ion interaction -202.982439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13592E+02 rms(broyden)= 0.13592E+02
rms(prec ) = 0.17959E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6540
1.1263 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1149.72610439
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -400222.45552285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.92743656
PAW double counting = 56298.78062307 -54626.00562741
entropy T*S EENTRO = -0.00476785
eigenvalues EBANDS = -2082.12869235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -712.07809960 eV
energy without entropy = -712.07333175 energy(sigma->0) = -712.07651032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.2049688E+03 (-0.1154911E+02)
number of electron 674.0000009 magnetization 62.5847102
augmentation part 196.5902583 magnetization 49.8099174
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.128361 electrons x Angstroem
Tr[quadrupol] -14409.141228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.286314 eV
added-field ion interaction 111.807819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91353E+01 rms(broyden)= 0.91350E+01
rms(prec ) = 0.10662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
1.4714 0.3592 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.17370723
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399882.56484137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36968967
PAW double counting = 58364.11432493 -56716.79198435
entropy T*S EENTRO = -0.02693010
eigenvalues EBANDS = -2507.46556637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -507.10925353 eV
energy without entropy = -507.08232343 energy(sigma->0) = -507.10027683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) : 0.1112591E+03 (-0.6864985E+01)
number of electron 674.0000009 magnetization 60.4039198
augmentation part 201.9100083 magnetization 47.6957316
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.552055 electrons x Angstroem
Tr[quadrupol] -14385.541075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008916 eV
added-field ion interaction 23.024738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48502E+01 rms(broyden)= 0.48500E+01
rms(prec ) = 0.60002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
1.7651 0.5708 0.4118 0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.66802465
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399235.07358780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.15157617
PAW double counting = 61039.24280223 -59420.84481850
entropy T*S EENTRO = 0.00706803
eigenvalues EBANDS = -2930.08352872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.85011713 eV
energy without entropy = -395.85718516 energy(sigma->0) = -395.85247314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.1358973E+01 (-0.4232679E+01)
number of electron 674.0000009 magnetization 58.7889625
augmentation part 200.5201347 magnetization 44.0451812
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.545642 electrons x Angstroem
Tr[quadrupol] -14399.096626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.069892 eV
added-field ion interaction -64.464602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47948E+01 rms(broyden)= 0.47943E+01
rms(prec ) = 0.66483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
1.9352 0.6960 0.1308 0.3459 0.3459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.11770893
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399637.58048162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.83046726
PAW double counting = 61477.39087994 -59851.93949658
entropy T*S EENTRO = -0.02732133
eigenvalues EBANDS = -2449.08319368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.20909026 eV
energy without entropy = -397.18176893 energy(sigma->0) = -397.19998315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) : 0.4467708E+01 (-0.2349683E+01)
number of electron 674.0000009 magnetization 56.6953808
augmentation part 200.2257668 magnetization 40.8973871
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.320741 electrons x Angstroem
Tr[quadrupol] -14411.908195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003010 eV
added-field ion interaction 13.377245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48071E+01 rms(broyden)= 0.48066E+01
rms(prec ) = 0.64324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6967
2.2765 0.7803 0.4035 0.4035 0.1367 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.02643743
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399877.90767334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30587375
PAW double counting = 61948.39882780 -60324.05786677
entropy T*S EENTRO = 0.01375019
eigenvalues EBANDS = -2283.60307846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74138258 eV
energy without entropy = -392.75513276 energy(sigma->0) = -392.74596597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) : 0.1521266E+02 (-0.8020177E+00)
number of electron 674.0000009 magnetization 56.0256026
augmentation part 200.4649114 magnetization 41.5924475
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.760392 electrons x Angstroem
Tr[quadrupol] -14404.790183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016915 eV
added-field ion interaction 27.176449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29167E+01 rms(broyden)= 0.29166E+01
rms(prec ) = 0.35623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
2.0129 0.7293 0.7293 0.3409 0.3409 0.1343 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.81173640
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399745.95110517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.10518128
PAW double counting = 62855.89218200 -61242.09458458
entropy T*S EENTRO = -0.00017777
eigenvalues EBANDS = -2401.37429687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.52871787 eV
energy without entropy = -377.52854011 energy(sigma->0) = -377.52865862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10024
total energy-change (2. order) : 0.2298193E+01 (-0.2527781E+00)
number of electron 674.0000009 magnetization 55.4359222
augmentation part 200.8909649 magnetization 39.5972985
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.797117 electrons x Angstroem
Tr[quadrupol] -14401.732794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018589 eV
added-field ion interaction 21.354101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24018E+01 rms(broyden)= 0.24017E+01
rms(prec ) = 0.31014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5907
2.0034 0.6731 0.6731 0.3779 0.3779 0.3016 0.1354 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.98771490
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399671.53409430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78776525
PAW double counting = 62290.67896885 -60671.71009467
entropy T*S EENTRO = -0.00457016
eigenvalues EBANDS = -2473.51856205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.23052537 eV
energy without entropy = -375.22595520 energy(sigma->0) = -375.22900198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.5340568E+00 (-0.1265105E+00)
number of electron 674.0000009 magnetization 54.3563573
augmentation part 200.9594251 magnetization 38.6571360
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.746401 electrons x Angstroem
Tr[quadrupol] -14399.256426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016299 eV
added-field ion interaction 17.768469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15967E+01 rms(broyden)= 0.15967E+01
rms(prec ) = 0.19202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5646
2.0420 0.6271 0.6271 0.5102 0.3576 0.3576 0.1347 0.2125 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.40437227
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399619.14799174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.82303014
PAW double counting = 62217.38692481 -60597.60380275
entropy T*S EENTRO = -0.01612885
eigenvalues EBANDS = -2520.62521925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.69646854 eV
energy without entropy = -374.68033970 energy(sigma->0) = -374.69109226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.2369945E+01 (-0.9551917E-01)
number of electron 674.0000009 magnetization 52.2792571
augmentation part 200.9997681 magnetization 36.3683929
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.702494 electrons x Angstroem
Tr[quadrupol] -14396.276104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014438 eV
added-field ion interaction 14.627256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10966E+01 rms(broyden)= 0.10965E+01
rms(prec ) = 0.11399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6034
2.0452 0.6785 0.6785 0.7029 0.7029 0.3465 0.3465 0.1349 0.2086 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.26502104
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399564.85261021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.86233772
PAW double counting = 62343.38107521 -60724.92247411
entropy T*S EENTRO = -0.01020601
eigenvalues EBANDS = -2569.87190449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.06641403 eV
energy without entropy = -377.05620802 energy(sigma->0) = -377.06301203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10871
total energy-change (2. order) :-0.6390821E+01 (-0.1346071E+00)
number of electron 674.0000009 magnetization 49.9601466
augmentation part 200.8827303 magnetization 34.9785849
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.694835 electrons x Angstroem
Tr[quadrupol] -14395.368505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014124 eV
added-field ion interaction 14.467777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16039E+01 rms(broyden)= 0.16038E+01
rms(prec ) = 0.19498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6289
1.8356 0.9992 0.9992 0.7654 0.7654 0.3412 0.3412 0.3416 0.1349 0.2081
0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.10585507
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399567.98582101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.50688315
PAW double counting = 62388.48341324 -60770.13433414
entropy T*S EENTRO = -0.01969141
eigenvalues EBANDS = -2569.49588685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45723512 eV
energy without entropy = -383.43754371 energy(sigma->0) = -383.45067132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10919
total energy-change (2. order) :-0.3436933E+01 (-0.1311693E+00)
number of electron 674.0000009 magnetization 47.9697060
augmentation part 200.5095972 magnetization 32.6919099
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.491499 electrons x Angstroem
Tr[quadrupol] -14397.513695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007067 eV
added-field ion interaction 10.233941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14313E+01 rms(broyden)= 0.14313E+01
rms(prec ) = 0.18345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
1.7007 1.7007 0.7424 0.7424 0.7995 0.6460 0.3450 0.3450 0.1349 0.2437
0.1977 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.87907638
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399639.47049590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88774939
PAW double counting = 62236.85962643 -60615.79253475
entropy T*S EENTRO = -0.01132904
eigenvalues EBANDS = -2498.32860749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.89416815 eV
energy without entropy = -386.88283911 energy(sigma->0) = -386.89039180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) :-0.2726957E+01 (-0.9669150E-01)
number of electron 674.0000009 magnetization 44.9814690
augmentation part 200.2721715 magnetization 29.7530082
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.367274 electrons x Angstroem
Tr[quadrupol] -14399.635599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003946 eV
added-field ion interaction 7.647337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10918E+01 rms(broyden)= 0.10918E+01
rms(prec ) = 0.14090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6785
1.9683 1.9683 0.9510 0.7187 0.7187 0.7173 0.3487 0.3487 0.3349 0.1349
0.2283 0.2004 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.29559332
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399696.47576106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.82860813
PAW double counting = 62210.08940353 -60588.01397011
entropy T*S EENTRO = -0.01361693
eigenvalues EBANDS = -2440.41372927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.62112557 eV
energy without entropy = -389.60750863 energy(sigma->0) = -389.61658659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11411
total energy-change (2. order) :-0.4471244E+01 (-0.1447748E+00)
number of electron 674.0000009 magnetization 42.3537640
augmentation part 200.1761876 magnetization 28.0982386
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.303676 electrons x Angstroem
Tr[quadrupol] -14401.537387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002698 eV
added-field ion interaction 7.229169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75351E+00 rms(broyden)= 0.75349E+00
rms(prec ) = 0.92139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
2.1205 2.1205 1.0422 0.7345 0.7345 0.7134 0.4571 0.3515 0.3515 0.3338
0.1349 0.2248 0.1995 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.87867305
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399734.43667363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.49202838
PAW double counting = 62205.29652834 -60583.18641896
entropy T*S EENTRO = -0.01169982
eigenvalues EBANDS = -2403.20715425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.09237006 eV
energy without entropy = -394.08067024 energy(sigma->0) = -394.08847012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11034
total energy-change (2. order) :-0.3237887E+01 (-0.8137816E-01)
number of electron 674.0000009 magnetization 39.7477306
augmentation part 200.3138734 magnetization 26.5721241
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.374820 electrons x Angstroem
Tr[quadrupol] -14401.862412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004110 eV
added-field ion interaction 16.751074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67706E+00 rms(broyden)= 0.67705E+00
rms(prec ) = 0.78193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
2.1843 2.1843 0.7715 0.7715 0.9244 0.9244 0.4442 0.4442 0.3467 0.3467
0.1349 0.2938 0.2235 0.1999 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.39916625
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399723.09682270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.08239509
PAW double counting = 62190.57771174 -60569.12319810
entropy T*S EENTRO = -0.01983479
eigenvalues EBANDS = -2424.23202090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.33025659 eV
energy without entropy = -397.31042180 energy(sigma->0) = -397.32364499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.2504027E+01 (-0.7169727E-01)
number of electron 674.0000009 magnetization 37.0109226
augmentation part 200.4377324 magnetization 24.8577337
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.404716 electrons x Angstroem
Tr[quadrupol] -14401.796729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004792 eV
added-field ion interaction 20.502178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69622E+00 rms(broyden)= 0.69621E+00
rms(prec ) = 0.81440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
2.4922 2.0827 0.9643 0.9643 0.8270 0.8270 0.5827 0.5827 0.3475 0.3475
0.3423 0.1349 0.2516 0.2235 0.1827 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.14958873
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399707.09238176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.42603229
PAW double counting = 62157.72011969 -60536.60123583
entropy T*S EENTRO = -0.02012759
eigenvalues EBANDS = -2444.49862558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.83428322 eV
energy without entropy = -399.81415563 energy(sigma->0) = -399.82757402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11513
total energy-change (2. order) :-0.2375503E+01 (-0.7449882E-01)
number of electron 674.0000009 magnetization 32.6537574
augmentation part 200.4312410 magnetization 21.6099286
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.400068 electrons x Angstroem
Tr[quadrupol] -14401.969688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004682 eV
added-field ion interaction 21.460385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74491E+00 rms(broyden)= 0.74490E+00
rms(prec ) = 0.89014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
3.1104 2.1683 1.2181 1.2181 0.7502 0.7502 0.7071 0.7071 0.3489 0.3489
0.4179 0.1349 0.2928 0.2285 0.1822 0.2002 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.10790467
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399703.00643198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.91990088
PAW double counting = 62110.31209643 -60489.03968389
entropy T*S EENTRO = -0.01757433
eigenvalues EBANDS = -2450.56834470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20978609 eV
energy without entropy = -402.19221176 energy(sigma->0) = -402.20392798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12347
total energy-change (2. order) :-0.3216735E+01 (-0.1400595E+00)
number of electron 674.0000009 magnetization 28.3006045
augmentation part 200.3091778 magnetization 18.8213163
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.325656 electrons x Angstroem
Tr[quadrupol] -14402.527487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003103 eV
added-field ion interaction 15.525515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81483E+00 rms(broyden)= 0.81482E+00
rms(prec ) = 0.10160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
4.5631 2.2107 1.4102 1.4102 0.7439 0.7439 0.6714 0.6714 0.6179 0.3486
0.3486 0.3502 0.1349 0.2928 0.2233 0.1826 0.2012 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.17461446
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399713.50619186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.85735888
PAW double counting = 62014.83114701 -60392.87994436
entropy T*S EENTRO = -0.01993823
eigenvalues EBANDS = -2435.96591373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.42652101 eV
energy without entropy = -405.40658278 energy(sigma->0) = -405.41987494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12300
total energy-change (2. order) :-0.2455960E+01 (-0.1132778E+00)
number of electron 674.0000009 magnetization 23.8887592
augmentation part 200.1446718 magnetization 16.5108687
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.202971 electrons x Angstroem
Tr[quadrupol] -14404.317216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001205 eV
added-field ion interaction 9.070968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78498E+00 rms(broyden)= 0.78497E+00
rms(prec ) = 0.95010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
5.5286 2.2817 1.4993 1.4993 0.7531 0.7531 0.6954 0.6954 0.6368 0.3483
0.3483 0.3572 0.3118 0.1349 0.2357 0.2274 0.1985 0.1823 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.72196499
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399744.68207929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.02024905
PAW double counting = 61932.95073175 -60310.59679862
entropy T*S EENTRO = -0.02516441
eigenvalues EBANDS = -2399.35373091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.88248062 eV
energy without entropy = -407.85731620 energy(sigma->0) = -407.87409248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11982
total energy-change (2. order) :-0.2055241E+01 (-0.8241327E-01)
number of electron 674.0000009 magnetization 23.4818449
augmentation part 200.0257672 magnetization 18.1780663
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.053420 electrons x Angstroem
Tr[quadrupol] -14406.782423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 4.459436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65164E+00 rms(broyden)= 0.65163E+00
rms(prec ) = 0.74642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
5.5787 2.2906 1.5077 1.5077 0.7535 0.7535 0.7096 0.7096 0.6111 0.3483
0.3483 0.3503 0.3126 0.1349 0.2278 0.2278 0.1981 0.1813 0.1848 0.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.11155486
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399781.78186705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20979577
PAW double counting = 61847.85392596 -60225.14188050
entropy T*S EENTRO = -0.02292095
eigenvalues EBANDS = -2358.24867621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93772130 eV
energy without entropy = -409.91480035 energy(sigma->0) = -409.93008098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.3485886E+00 (-0.3142611E-02)
number of electron 674.0000009 magnetization 23.2235509
augmentation part 200.0137288 magnetization 18.1125849
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.053649 electrons x Angstroem
Tr[quadrupol] -14407.120247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 5.438900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63108E+00 rms(broyden)= 0.63108E+00
rms(prec ) = 0.71672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
5.6261 2.2969 1.5121 1.5121 0.7531 0.7531 0.7109 0.7109 0.6155 0.3483
0.3483 0.3553 0.2189 0.2189 0.3053 0.1349 0.2268 0.2268 0.1987 0.1823
0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.09101779
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399785.19040582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.86820768
PAW double counting = 61840.33405815 -60217.59542904
entropy T*S EENTRO = -0.02258666
eigenvalues EBANDS = -2355.85351878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28630985 eV
energy without entropy = -410.26372319 energy(sigma->0) = -410.27878096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) :-0.1391326E+00 (-0.1019425E-02)
number of electron 674.0000009 magnetization 21.7899935
augmentation part 200.0111497 magnetization 16.8120226
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.057120 electrons x Angstroem
Tr[quadrupol] -14407.152186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 6.302145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62701E+00 rms(broyden)= 0.62701E+00
rms(prec ) = 0.70786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
5.6940 2.3064 1.5156 1.5156 0.7523 0.7523 0.7049 0.7049 0.6308 0.3644
0.3644 0.3484 0.3484 0.3594 0.3053 0.1349 0.2318 0.2278 0.1987 0.1823
0.1877 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.95425224
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399786.76907704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73166137
PAW double counting = 61835.54816468 -60212.79797464
entropy T*S EENTRO = -0.02202082
eigenvalues EBANDS = -2355.15279503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42544242 eV
energy without entropy = -410.40342161 energy(sigma->0) = -410.41810215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11719
total energy-change (2. order) :-0.5427678E+00 (-0.4000194E-02)
number of electron 674.0000009 magnetization 19.1580746
augmentation part 200.0133321 magnetization 14.8144049
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.050584 electrons x Angstroem
Tr[quadrupol] -14407.431134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.618973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69664E+00 rms(broyden)= 0.69664E+00
rms(prec ) = 0.81875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
5.8625 2.3155 1.5256 1.5256 0.7515 0.7515 0.6300 0.6300 0.7047 0.7047
0.6280 0.3484 0.3484 0.3540 0.3117 0.1349 0.2226 0.2226 0.2186 0.2186
0.1975 0.1832 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.03315470
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399790.77545265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.29779986
PAW double counting = 61805.03999825 -60182.21516902
entropy T*S EENTRO = -0.01453434
eigenvalues EBANDS = -2341.41635387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96821024 eV
energy without entropy = -410.95367590 energy(sigma->0) = -410.96336546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13118
total energy-change (2. order) :-0.5088890E+00 (-0.1047027E-01)
number of electron 674.0000009 magnetization 17.5229508
augmentation part 200.0009372 magnetization 14.2758575
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.127214 electrons x Angstroem
Tr[quadrupol] -14408.436502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000473 eV
added-field ion interaction -6.444430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67400E+00 rms(broyden)= 0.67400E+00
rms(prec ) = 0.78346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8966
6.2989 2.2438 1.5379 1.5379 1.3765 1.3765 0.7550 0.7550 0.6905 0.6905
0.6564 0.4473 0.4473 0.3486 0.3486 0.3680 0.2958 0.1349 0.2465 0.2238
0.1996 0.1826 0.1911 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20729906
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399801.00580513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83251342
PAW double counting = 61767.62677236 -60144.74513713
entropy T*S EENTRO = -0.00456525
eigenvalues EBANDS = -2328.47052344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47709928 eV
energy without entropy = -411.47253403 energy(sigma->0) = -411.47557753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11847
total energy-change (2. order) :-0.4894877E+00 (-0.3926269E-02)
number of electron 674.0000009 magnetization 14.4080624
augmentation part 199.9741462 magnetization 11.7405874
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.156823 electrons x Angstroem
Tr[quadrupol] -14409.012781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000719 eV
added-field ion interaction -6.540680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61949E+00 rms(broyden)= 0.61949E+00
rms(prec ) = 0.70922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
7.0483 2.1580 2.0039 2.0039 1.4626 1.4626 0.7567 0.7567 0.7317 0.6582
0.6582 0.5347 0.5347 0.3486 0.3486 0.3741 0.1349 0.2984 0.2605 0.2489
0.2235 0.1997 0.1826 0.1914 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.11080299
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399808.49037402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33781033
PAW double counting = 61767.47663344 -60144.66451434
entropy T*S EENTRO = 0.00526622
eigenvalues EBANDS = -2320.82455844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96658699 eV
energy without entropy = -411.97185321 energy(sigma->0) = -411.96834240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13429
total energy-change (2. order) :-0.9391236E+00 (-0.1026558E-01)
number of electron 674.0000009 magnetization 6.0744138
augmentation part 199.9595655 magnetization 4.0359407
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.219014 electrons x Angstroem
Tr[quadrupol] -14410.283465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001403 eV
added-field ion interaction -6.520644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52735E+00 rms(broyden)= 0.52735E+00
rms(prec ) = 0.60737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0997
10.7663 2.5420 2.5420 2.0088 1.2815 1.2815 0.7578 0.7578 0.8117 0.6465
0.6465 0.6122 0.6122 0.3486 0.3486 0.4220 0.3659 0.2927 0.1349 0.2488
0.2238 0.1826 0.1910 0.1996 0.2016 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.13015550
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399819.14864391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38476509
PAW double counting = 61761.96646192 -60139.29074657
entropy T*S EENTRO = 0.01859391
eigenvalues EBANDS = -2310.04864336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90571060 eV
energy without entropy = -412.92430451 energy(sigma->0) = -412.91190857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15604
total energy-change (2. order) :-0.1392501E+01 (-0.3609186E-01)
number of electron 674.0000009 magnetization 3.0250208
augmentation part 200.0048058 magnetization 2.3762293
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.410134 electrons x Angstroem
Tr[quadrupol] -14413.379082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004921 eV
added-field ion interaction -9.763447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40261E+00 rms(broyden)= 0.40260E+00
rms(prec ) = 0.43908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
14.1335 2.3019 2.3019 1.9818 1.3408 1.3408 0.7601 0.7601 0.8441 0.8441
0.7726 0.5766 0.5415 0.5415 0.3486 0.3486 0.3878 0.1349 0.3137 0.2920
0.2459 0.2237 0.1997 0.1826 0.1913 0.1663 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.88383417
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399844.78735916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88755200
PAW double counting = 61715.41866093 -60093.06894517
entropy T*S EENTRO = 0.00420294
eigenvalues EBANDS = -2280.71850405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29821152 eV
energy without entropy = -414.30241446 energy(sigma->0) = -414.29961250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14880
total energy-change (2. order) :-0.7756406E+00 (-0.1768960E-01)
number of electron 674.0000009 magnetization 3.7567030
augmentation part 200.0455181 magnetization 3.6491410
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.514856 electrons x Angstroem
Tr[quadrupol] -14414.839615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007755 eV
added-field ion interaction -12.256419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33535E+00 rms(broyden)= 0.33534E+00
rms(prec ) = 0.36209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
15.6440 1.9885 1.9885 1.9907 1.7024 1.7024 0.9655 0.9655 0.7594 0.7594
0.6100 0.6100 0.5752 0.5752 0.5159 0.3486 0.3486 0.3772 0.1349 0.2961
0.2909 0.2460 0.2237 0.1997 0.1826 0.1913 0.1661 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.38802875
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399856.34332224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12630540
PAW double counting = 61680.56169667 -60058.24090540
entropy T*S EENTRO = 0.00349824
eigenvalues EBANDS = -2266.65150038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07385214 eV
energy without entropy = -415.07735038 energy(sigma->0) = -415.07501822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14126
total energy-change (2. order) :-0.3578122E+00 (-0.1169718E-01)
number of electron 674.0000009 magnetization 3.5558942
augmentation part 200.0090841 magnetization 3.1566161
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.535554 electrons x Angstroem
Tr[quadrupol] -14414.846893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008391 eV
added-field ion interaction -12.749151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31041E+00 rms(broyden)= 0.31040E+00
rms(prec ) = 0.35353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
17.6241 2.1662 2.1662 1.9846 1.6991 1.6991 1.0942 1.0942 0.7586 0.7586
0.6642 0.6642 0.5953 0.5510 0.5510 0.3486 0.3486 0.3786 0.3409 0.1349
0.2910 0.2581 0.2435 0.2237 0.1997 0.1826 0.1914 0.1660 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.89466053
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399856.50988868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83064140
PAW double counting = 61696.55582763 -60074.20018012
entropy T*S EENTRO = 0.00643783
eigenvalues EBANDS = -2266.09150974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43166432 eV
energy without entropy = -415.43810214 energy(sigma->0) = -415.43381026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12849
total energy-change (2. order) :-0.4710050E+00 (-0.5938762E-02)
number of electron 674.0000009 magnetization 3.0389649
augmentation part 200.0044611 magnetization 2.6241922
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.552970 electrons x Angstroem
Tr[quadrupol] -14414.825691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008946 eV
added-field ion interaction -13.163736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31374E+00 rms(broyden)= 0.31374E+00
rms(prec ) = 0.36390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
19.1259 2.2562 2.2562 1.9287 1.6492 1.6492 1.2264 1.2264 0.7587 0.7587
0.6997 0.6997 0.6171 0.5459 0.5459 0.3486 0.3486 0.4140 0.3968 0.2922
0.2922 0.1349 0.2456 0.2237 0.1826 0.1997 0.1914 0.1978 0.1657 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.47952065
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399850.22165573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31873129
PAW double counting = 61706.51992137 -60084.21870574
entropy T*S EENTRO = 0.00715928
eigenvalues EBANDS = -2271.86998728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90266933 eV
energy without entropy = -415.90982862 energy(sigma->0) = -415.90505576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11849
total energy-change (2. order) :-0.3429498E+00 (-0.3466171E-02)
number of electron 674.0000009 magnetization 2.5768404
augmentation part 200.0257256 magnetization 2.2313304
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.548451 electrons x Angstroem
Tr[quadrupol] -14414.633199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008800 eV
added-field ion interaction -13.056149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27476E+00 rms(broyden)= 0.27476E+00
rms(prec ) = 0.32702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
20.4078 2.2898 2.2898 1.8404 1.8404 1.5363 1.3622 1.3622 0.7594 0.7594
0.7840 0.7840 0.6314 0.5524 0.5524 0.5468 0.3486 0.3486 0.3872 0.3247
0.1349 0.2923 0.2674 0.2440 0.2237 0.1997 0.1826 0.1913 0.1724 0.1676
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.58725362
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399838.27438866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86733156
PAW double counting = 61716.53249775 -60094.38061868
entropy T*S EENTRO = 0.00490510
eigenvalues EBANDS = -2283.66494662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24561911 eV
energy without entropy = -416.25052421 energy(sigma->0) = -416.24725414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.3844014E+00 (-0.2738661E-02)
number of electron 674.0000009 magnetization 2.5303342
augmentation part 200.0621856 magnetization 2.2709667
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.507872 electrons x Angstroem
Tr[quadrupol] -14413.450333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007546 eV
added-field ion interaction -28.758484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23715E+00 rms(broyden)= 0.23714E+00
rms(prec ) = 0.29424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
20.9952 2.2432 2.2432 2.0885 2.0885 1.4265 1.4265 1.3860 0.7596 0.7596
0.8308 0.8308 0.5701 0.5701 0.5897 0.5897 0.3486 0.3486 0.4085 0.3716
0.1349 0.3056 0.2907 0.2521 0.2435 0.2237 0.1997 0.1826 0.1913 0.1709
0.1666 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.88617191
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399817.05358214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32976371
PAW double counting = 61739.63637997 -60117.77075285
entropy T*S EENTRO = 0.00477411
eigenvalues EBANDS = -2288.74512201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63002048 eV
energy without entropy = -416.63479459 energy(sigma->0) = -416.63161185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10957
total energy-change (2. order) :-0.2639725E+00 (-0.1536474E-02)
number of electron 674.0000009 magnetization 2.2576622
augmentation part 200.0831522 magnetization 1.9957298
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.462598 electrons x Angstroem
Tr[quadrupol] -14413.027150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006261 eV
added-field ion interaction -17.913493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18874E+00 rms(broyden)= 0.18874E+00
rms(prec ) = 0.23870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
21.7764 2.0957 2.0957 2.2580 2.2580 1.5162 1.5162 1.3741 0.7593 0.7593
0.8994 0.8994 0.6245 0.6245 0.5828 0.5511 0.5511 0.3486 0.3486 0.3717
0.3595 0.1349 0.2920 0.2920 0.2472 0.2237 0.2382 0.1997 0.1826 0.1913
0.1705 0.1663 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.73244909
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399794.43206425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93432438
PAW double counting = 61763.20835546 -60141.55562424
entropy T*S EENTRO = 0.00403733
eigenvalues EBANDS = -2321.86781759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89399299 eV
energy without entropy = -416.89803032 energy(sigma->0) = -416.89533877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) :-0.1567353E+00 (-0.8724586E-03)
number of electron 674.0000009 magnetization 1.8509112
augmentation part 200.1012685 magnetization 1.6335581
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.408751 electrons x Angstroem
Tr[quadrupol] -14411.932700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004888 eV
added-field ion interaction -24.365305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17417E+00 rms(broyden)= 0.17417E+00
rms(prec ) = 0.22421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
22.2771 2.3968 2.3968 2.0311 2.0311 1.5192 1.5192 1.3903 0.9696 0.9696
0.7590 0.7590 0.6785 0.6785 0.5749 0.5422 0.5422 0.3486 0.3486 0.3853
0.3853 0.3092 0.2926 0.1349 0.2593 0.2434 0.2235 0.2284 0.1997 0.1826
0.1913 0.1704 0.1663 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.28200953
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399774.24231637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68255870
PAW double counting = 61773.63291788 -60152.06906204
entropy T*S EENTRO = 0.00275484
eigenvalues EBANDS = -2335.42193770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05072833 eV
energy without entropy = -417.05348317 energy(sigma->0) = -417.05164661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) :-0.1392270E-01 (-0.6150201E-03)
number of electron 674.0000009 magnetization 1.4418871
augmentation part 200.1165980 magnetization 1.2970411
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.368301 electrons x Angstroem
Tr[quadrupol] -14411.149793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003968 eV
added-field ion interaction -25.250752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15561E+00 rms(broyden)= 0.15561E+00
rms(prec ) = 0.20157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
22.6453 2.5200 2.5200 2.0229 2.0229 1.4856 1.4856 1.4478 1.0509 1.0509
0.7589 0.7589 0.7297 0.7297 0.5439 0.5439 0.5360 0.5244 0.3486 0.3486
0.3793 0.3382 0.2899 0.2899 0.1349 0.2473 0.2398 0.2237 0.1997 0.1914
0.1826 0.1849 0.1703 0.1662 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.39748218
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399756.02506527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58176615
PAW double counting = 61778.06777872 -60156.54728349
entropy T*S EENTRO = 0.00218122
eigenvalues EBANDS = -2352.62385738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06465103 eV
energy without entropy = -417.06683225 energy(sigma->0) = -417.06537810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10900
total energy-change (2. order) :-0.1978981E-01 (-0.5822313E-03)
number of electron 674.0000009 magnetization 1.3822559
augmentation part 200.1298311 magnetization 1.3026084
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.350693 electrons x Angstroem
Tr[quadrupol] -14410.822434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003598 eV
added-field ion interaction -15.672813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11536E+00 rms(broyden)= 0.11536E+00
rms(prec ) = 0.14268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
22.6235 2.5427 2.5427 2.0151 2.0151 1.5360 1.5360 1.5710 1.1815 1.1815
0.7592 0.7592 0.7839 0.7839 0.5538 0.5538 0.5803 0.5803 0.3486 0.3486
0.3784 0.3711 0.3206 0.1349 0.2914 0.2779 0.2451 0.2237 0.2376 0.1997
0.1913 0.1826 0.1709 0.1633 0.1661 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.97579179
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399736.05759706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46990010
PAW double counting = 61779.99502166 -60158.48622910
entropy T*S EENTRO = 0.00193823
eigenvalues EBANDS = -2382.06561329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08444084 eV
energy without entropy = -417.08637908 energy(sigma->0) = -417.08508692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.1592434E+00 (-0.7595464E-03)
number of electron 674.0000009 magnetization 1.5132874
augmentation part 200.1437079 magnetization 1.4094587
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.285171 electrons x Angstroem
Tr[quadrupol] -14409.457286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002379 eV
added-field ion interaction -15.297117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88858E-01 rms(broyden)= 0.88856E-01
rms(prec ) = 0.10476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
22.5695 2.5764 2.5764 2.0055 2.0055 1.5709 1.5709 1.6398 1.3378 1.3378
0.7593 0.7593 0.8224 0.8224 0.5624 0.5624 0.5800 0.5800 0.5398 0.3486
0.3486 0.3783 0.3520 0.1349 0.3103 0.2889 0.2722 0.2461 0.2237 0.2366
0.1997 0.1913 0.1826 0.1710 0.1633 0.1660 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.35270647
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399706.25266585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21686126
PAW double counting = 61784.03862328 -60162.50334894
entropy T*S EENTRO = 0.00127562
eigenvalues EBANDS = -2412.17948294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24368427 eV
energy without entropy = -417.24495989 energy(sigma->0) = -417.24410947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.1091382E+00 (-0.6356281E-03)
number of electron 674.0000009 magnetization 1.5370482
augmentation part 200.1582343 magnetization 1.3685344
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.216092 electrons x Angstroem
Tr[quadrupol] -14408.251012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001366 eV
added-field ion interaction -11.591607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70080E-01 rms(broyden)= 0.70078E-01
rms(prec ) = 0.78514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
22.7264 2.8051 2.8051 2.0349 2.0349 1.5399 1.5399 1.6098 1.6098 1.3086
0.7593 0.7593 0.8881 0.8881 0.6550 0.6550 0.5548 0.5548 0.5636 0.3486
0.3486 0.3868 0.3654 0.3483 0.1349 0.2929 0.2929 0.2571 0.2237 0.2437
0.2363 0.1997 0.1913 0.1826 0.1708 0.1632 0.1660 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.05922962
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399678.11706288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03228530
PAW double counting = 61790.50642837 -60168.96983254
entropy T*S EENTRO = 0.00141785
eigenvalues EBANDS = -2443.94763504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35282250 eV
energy without entropy = -417.35424035 energy(sigma->0) = -417.35329512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11571
total energy-change (2. order) :-0.6429831E-01 (-0.6412397E-03)
number of electron 674.0000009 magnetization 1.4040695
augmentation part 200.1792010 magnetization 1.1874543
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.135123 electrons x Angstroem
Tr[quadrupol] -14406.924235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction -6.845090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55667E-01 rms(broyden)= 0.55665E-01
rms(prec ) = 0.59190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
22.8476 3.3366 2.7499 2.0587 2.0587 1.8596 1.5568 1.5568 1.3045 1.3045
0.9613 0.9613 0.7592 0.7592 0.6877 0.6877 0.5476 0.5476 0.5394 0.5394
0.3486 0.3486 0.3813 0.3813 0.1349 0.3209 0.2921 0.2921 0.2545 0.2453
0.2237 0.2351 0.1997 0.1913 0.1826 0.1708 0.1632 0.1660 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80657771
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399646.60051451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88932892
PAW double counting = 61797.27129916 -60175.75440317
entropy T*S EENTRO = 0.00134710
eigenvalues EBANDS = -2480.11310283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41712080 eV
energy without entropy = -417.41846790 energy(sigma->0) = -417.41756984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10938
total energy-change (2. order) :-0.3572000E-01 (-0.3349672E-03)
number of electron 674.0000009 magnetization 1.1406462
augmentation part 200.1914043 magnetization 0.9248152
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.080290 electrons x Angstroem
Tr[quadrupol] -14405.963747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -3.827797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45729E-01 rms(broyden)= 0.45728E-01
rms(prec ) = 0.46726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
22.8737 4.0966 2.6481 2.0744 2.0744 2.0035 1.5167 1.5167 1.2657 1.2657
1.0721 1.0721 0.7592 0.7592 0.7865 0.7865 0.6031 0.6031 0.5534 0.5534
0.3486 0.3486 0.4290 0.3755 0.3517 0.1349 0.3096 0.2904 0.2832 0.2237
0.2511 0.2440 0.2355 0.1997 0.1913 0.1826 0.1708 0.1632 0.1660 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82421643
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399624.07452990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79841643
PAW double counting = 61802.04476531 -60180.55143884
entropy T*S EENTRO = 0.00137263
eigenvalues EBANDS = -2505.57798968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45284080 eV
energy without entropy = -417.45421343 energy(sigma->0) = -417.45329835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11619
total energy-change (2. order) :-0.4663233E-01 (-0.4960059E-03)
number of electron 674.0000009 magnetization 0.7938470
augmentation part 200.2055489 magnetization 0.5977921
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.011373 electrons x Angstroem
Tr[quadrupol] -14404.668382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.474322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38010E-01 rms(broyden)= 0.38008E-01
rms(prec ) = 0.39440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
22.9451 5.6665 2.4008 2.4008 2.0864 2.0864 1.6646 1.6646 1.4202 1.4202
1.0627 0.9461 0.9461 0.7592 0.7592 0.7346 0.7346 0.5542 0.5542 0.5962
0.5962 0.3486 0.3486 0.3913 0.3713 0.3402 0.1349 0.3008 0.2912 0.2740
0.2237 0.2490 0.2430 0.2351 0.1997 0.1913 0.1826 0.1708 0.1632 0.1660
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17787690
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399595.44252927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69366652
PAW double counting = 61809.29779383 -60187.85652882
entropy T*S EENTRO = 0.00107394
eigenvalues EBANDS = -2537.45317305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49947313 eV
energy without entropy = -417.50054707 energy(sigma->0) = -417.49983111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11867
total energy-change (2. order) :-0.8632550E-01 (-0.5860451E-03)
number of electron 674.0000009 magnetization 0.3893964
augmentation part 200.2129021 magnetization 0.2418651
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.044378 electrons x Angstroem
Tr[quadrupol] -14403.571645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 3.439743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37915E-01 rms(broyden)= 0.37913E-01
rms(prec ) = 0.40508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
23.1845 7.0923 2.5641 2.5641 2.0886 2.0886 1.6578 1.6578 1.4823 1.4823
1.1081 1.0219 1.0219 0.7592 0.7592 0.7459 0.7459 0.5990 0.5990 0.5539
0.5539 0.3486 0.3486 0.4254 0.3763 0.3567 0.3299 0.1349 0.2939 0.2939
0.2689 0.2237 0.2485 0.2435 0.2351 0.1997 0.1913 0.1826 0.1708 0.1632
0.1660 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.09188754
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399571.64804700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56568843
PAW double counting = 61816.82786801 -60195.45590862
entropy T*S EENTRO = 0.00084792
eigenvalues EBANDS = -2565.05048174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58579863 eV
energy without entropy = -417.58664655 energy(sigma->0) = -417.58608127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11500
total energy-change (2. order) :-0.1059953E+00 (-0.4404494E-03)
number of electron 674.0000009 magnetization 0.0882059
augmentation part 200.2159791 magnetization 0.0197433
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.069943 electrons x Angstroem
Tr[quadrupol] -14403.003999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction 3.751871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31214E-01 rms(broyden)= 0.31214E-01
rms(prec ) = 0.33404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
23.5469 8.2117 2.6614 2.6614 2.0843 2.0843 2.0257 1.5297 1.5297 1.2156
1.2156 1.1445 1.1445 0.7592 0.7592 0.7873 0.7873 0.6419 0.6419 0.5538
0.5538 0.5630 0.3486 0.3486 0.3935 0.3745 0.3494 0.1349 0.3093 0.2937
0.2937 0.2655 0.2237 0.2483 0.2424 0.2352 0.1997 0.1913 0.1826 0.1708
0.1632 0.1660 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40393000
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399560.60388329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44387818
PAW double counting = 61820.14036191 -60198.82746402
entropy T*S EENTRO = 0.00049123
eigenvalues EBANDS = -2576.33145479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69179395 eV
energy without entropy = -417.69228519 energy(sigma->0) = -417.69195770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) :-0.5739353E-01 (-0.2916718E-03)
number of electron 674.0000009 magnetization -0.0466901
augmentation part 200.2138402 magnetization -0.0453101
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.062216 electrons x Angstroem
Tr[quadrupol] -14402.850664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 2.594880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30052E-01 rms(broyden)= 0.30051E-01
rms(prec ) = 0.32504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
23.6415 8.7150 2.6458 2.6458 2.0823 2.0823 2.1585 1.4980 1.4980 1.4538
1.4538 1.0656 1.0656 0.7592 0.7592 0.8192 0.8192 0.6679 0.6679 0.5539
0.5539 0.5622 0.3486 0.3486 0.4061 0.3722 0.3722 0.3339 0.1349 0.3036
0.2921 0.2835 0.2612 0.2237 0.2482 0.2426 0.2351 0.1997 0.1913 0.1826
0.1708 0.1632 0.1660 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.24696879
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399558.95378817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39034421
PAW double counting = 61819.88944475 -60198.59920916
entropy T*S EENTRO = 0.00039155
eigenvalues EBANDS = -2576.80568628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74918748 eV
energy without entropy = -417.74957903 energy(sigma->0) = -417.74931800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.3479199E-01 (-0.1662463E-03)
number of electron 674.0000009 magnetization -0.1094225
augmentation part 200.2102337 magnetization -0.0744030
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.048791 electrons x Angstroem
Tr[quadrupol] -14402.831280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 1.743802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27228E-01 rms(broyden)= 0.27228E-01
rms(prec ) = 0.30229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
23.7237 7.1215 2.8987 2.0475 2.0475 2.0802 1.6861 1.6861 1.3041 1.3041
0.8811 0.8811 0.8118 0.8118 0.4878 0.4878 0.5642 0.5642 0.5819 0.5819
0.3871 0.3871 0.1328 0.3538 0.3320 0.3320 0.1633 0.1696 0.1696 0.1667
0.1873 0.1911 0.2949 0.2853 0.2761 0.2222 0.2582 0.2357 0.2430 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39593507
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399560.05048082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36827756
PAW double counting = 61818.94108144 -60197.65459364
entropy T*S EENTRO = 0.00032603
eigenvalues EBANDS = -2574.86687193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78397947 eV
energy without entropy = -417.78430549 energy(sigma->0) = -417.78408814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) : 0.2612971E-01 (-0.2261420E-03)
number of electron 674.0000009 magnetization 0.0346868
augmentation part 200.1963381 magnetization 0.0907478
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.000173 electrons x Angstroem
Tr[quadrupol] -14403.433788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15398E-01 rms(broyden)= 0.15396E-01
rms(prec ) = 0.16348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
23.4828 8.2766 2.9290 2.0583 2.0583 1.8765 1.8765 1.7690 1.3342 1.3342
0.9927 0.9927 0.8169 0.8169 0.6019 0.6019 0.5686 0.5686 0.4946 0.4946
0.4621 0.3895 0.3648 0.3648 0.1346 0.3329 0.3152 0.1633 0.1698 0.1698
0.1668 0.1874 0.1910 0.2972 0.2860 0.2222 0.2698 0.2357 0.2439 0.2491
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65839013
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399575.55528527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44413877
PAW double counting = 61810.62589570 -60189.27719159
entropy T*S EENTRO = 0.00070471
eigenvalues EBANDS = -2557.73684903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75784976 eV
energy without entropy = -417.75855446 energy(sigma->0) = -417.75808466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10927
total energy-change (2. order) :-0.3145329E-01 (-0.7836915E-04)
number of electron 674.0000009 magnetization -0.0090787
augmentation part 200.1920244 magnetization 0.0084654
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.001850 electrons x Angstroem
Tr[quadrupol] -14403.303629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.126810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10379E-01 rms(broyden)= 0.10379E-01
rms(prec ) = 0.12158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
23.6216 9.1157 2.8971 2.0541 2.0541 1.8197 1.8197 1.7665 1.4292 1.4292
1.3209 0.8851 0.8226 0.8226 0.6575 0.6575 0.5006 0.5006 0.5682 0.5682
0.5535 0.4057 0.1328 0.3678 0.3678 0.3456 0.3302 0.3148 0.1633 0.1697
0.1697 0.1667 0.1873 0.1910 0.2916 0.2859 0.2222 0.2684 0.2357 0.2427
0.2518 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77901216
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399574.80639262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42393004
PAW double counting = 61810.41519804 -60189.04284511
entropy T*S EENTRO = 0.00073746
eigenvalues EBANDS = -2558.64128984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78930305 eV
energy without entropy = -417.79004051 energy(sigma->0) = -417.78954887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.3253761E-01 (-0.4266321E-04)
number of electron 674.0000009 magnetization -0.0563042
augmentation part 200.1909475 magnetization -0.0350598
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.006521 electrons x Angstroem
Tr[quadrupol] -14403.288560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.330328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79795E-02 rms(broyden)= 0.79792E-02
rms(prec ) = 0.86940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
23.7282 9.8509 2.8641 2.0580 2.0580 1.8337 1.8337 1.7837 1.5274 1.5274
1.3803 0.9184 0.9184 0.8212 0.8212 0.4966 0.4966 0.5621 0.5621 0.6048
0.6048 0.5585 0.3909 0.3742 0.3642 0.1392 0.3380 0.1633 0.1699 0.1699
0.1667 0.1874 0.1909 0.3106 0.3072 0.2916 0.2839 0.2222 0.2679 0.2358
0.2430 0.2517 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32187344
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399574.71655238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39071108
PAW double counting = 61809.36005289 -60187.97919590
entropy T*S EENTRO = 0.00069604
eigenvalues EBANDS = -2558.28177266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82184066 eV
energy without entropy = -417.82253670 energy(sigma->0) = -417.82207268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.3162501E-01 (-0.2390769E-04)
number of electron 674.0000009 magnetization -0.0108672
augmentation part 200.1913393 magnetization 0.0155449
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.015739 electrons x Angstroem
Tr[quadrupol] -14403.295914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.656432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80070E-02 rms(broyden)= 0.80065E-02
rms(prec ) = 0.95747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
23.5721 10.6414 2.8634 2.0550 2.0550 2.1573 2.1573 1.6541 1.5347 1.5347
1.1870 1.1870 1.0096 0.8151 0.8151 0.4971 0.4971 0.6280 0.6280 0.5606
0.5606 0.5436 0.4232 0.1398 0.3791 0.3791 0.3592 0.1633 0.1700 0.1700
0.1667 0.1874 0.1909 0.3218 0.3063 0.3063 0.2222 0.2846 0.2846 0.2666
0.2358 0.2527 0.2430 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99576360
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399574.86203097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35602865
PAW double counting = 61807.86830076 -60186.48133313
entropy T*S EENTRO = 0.00072775
eigenvalues EBANDS = -2557.81326916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85346567 eV
energy without entropy = -417.85419342 energy(sigma->0) = -417.85370826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10665
total energy-change (2. order) :-0.2313291E-01 (-0.2272750E-04)
number of electron 674.0000009 magnetization -0.0159294
augmentation part 200.1907195 magnetization -0.0042107
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.024361 electrons x Angstroem
Tr[quadrupol] -14403.315351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.870669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81814E-02 rms(broyden)= 0.81811E-02
rms(prec ) = 0.11867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
20.2625 8.3907 1.9817 1.9817 2.2508 2.2508 2.1544 1.3897 1.1884 1.0561
1.0561 0.8467 0.8467 0.7498 0.6737 0.6737 0.6471 0.5435 0.5435 0.4008
0.3765 0.3608 0.3608 0.1453 0.2210 0.2210 0.1632 0.1670 0.1694 0.1883
0.2026 0.3177 0.2949 0.2949 0.2820 0.2629 0.2629 0.2487 0.2450 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78151612
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399575.73248842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33540906
PAW double counting = 61806.77533893 -60185.37897163
entropy T*S EENTRO = 0.00073331
eigenvalues EBANDS = -2556.74048279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87659858 eV
energy without entropy = -417.87733189 energy(sigma->0) = -417.87684302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8934
total energy-change (2. order) :-0.3892811E-02 (-0.5967152E-05)
number of electron 674.0000009 magnetization -0.0296895
augmentation part 200.1915417 magnetization -0.0179617
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.030028 electrons x Angstroem
Tr[quadrupol] -14403.381932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.073217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47641E-02 rms(broyden)= 0.47639E-02
rms(prec ) = 0.63608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
20.3079 8.8899 2.3617 2.3617 2.3387 1.9629 1.9629 1.4753 1.4753 1.0438
1.0438 0.8629 0.8629 0.8655 0.7464 0.5715 0.5715 0.6374 0.6018 0.4880
0.3960 0.3623 0.3623 0.1409 0.3413 0.2128 0.2128 0.1633 0.1669 0.1697
0.1890 0.2037 0.3182 0.2955 0.2879 0.2815 0.2682 0.2682 0.2361 0.2437
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57895875
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399577.39831826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33553308
PAW double counting = 61806.24809955 -60184.85658264
entropy T*S EENTRO = 0.00077637
eigenvalues EBANDS = -2554.87130507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88049140 eV
energy without entropy = -417.88126777 energy(sigma->0) = -417.88075019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9128
total energy-change (2. order) :-0.8154386E-02 (-0.8978819E-05)
number of electron 674.0000009 magnetization -0.0547841
augmentation part 200.1912671 magnetization -0.0426748
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.037830 electrons x Angstroem
Tr[quadrupol] -14403.447991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.239182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33107E-02 rms(broyden)= 0.33103E-02
rms(prec ) = 0.38563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
20.2758 9.6655 2.0322 2.0322 2.5308 2.5308 2.3928 1.6318 1.6318 1.0185
1.0185 0.8631 0.8631 0.8993 0.7755 0.6282 0.6221 0.6221 0.5719 0.5719
0.4036 0.1385 0.3830 0.3583 0.3583 0.2092 0.2092 0.1633 0.1669 0.1697
0.1890 0.2049 0.3304 0.3081 0.2987 0.2830 0.2754 0.2672 0.2672 0.2360
0.2437 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.41297855
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399578.89619181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32845844
PAW double counting = 61805.50726647 -60184.11645881
entropy T*S EENTRO = 0.00081479
eigenvalues EBANDS = -2553.20786024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88864578 eV
energy without entropy = -417.88946057 energy(sigma->0) = -417.88891738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8490
total energy-change (2. order) :-0.2909426E-02 (-0.5560682E-05)
number of electron 674.0000009 magnetization -0.0365234
augmentation part 200.1915728 magnetization -0.0204142
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.043697 electrons x Angstroem
Tr[quadrupol] -14403.470122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -1.952845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31314E-02 rms(broyden)= 0.31312E-02
rms(prec ) = 0.32970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
20.2566 10.0018 2.9102 2.5472 2.3142 1.8853 1.8853 1.8138 1.3907 1.1443
1.1443 0.9691 0.8501 0.8501 0.8766 0.7247 0.7247 0.5627 0.5627 0.6069
0.4879 0.4009 0.3689 0.3689 0.3560 0.1415 0.2107 0.2107 0.1633 0.1669
0.1698 0.1893 0.2045 0.3238 0.3019 0.2942 0.2828 0.2650 0.2650 0.2704
0.2360 0.2435 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69930157
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399579.97882266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32624533
PAW double counting = 61804.69545906 -60183.30356508
entropy T*S EENTRO = 0.00081619
eigenvalues EBANDS = -2551.41333645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89155521 eV
energy without entropy = -417.89237140 energy(sigma->0) = -417.89182727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7320
total energy-change (2. order) :-0.4835358E-03 (-0.2330876E-05)
number of electron 674.0000009 magnetization -0.0072816
augmentation part 200.1914289 magnetization 0.0042958
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.046691 electrons x Angstroem
Tr[quadrupol] -14403.498161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -2.225992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19781E-02 rms(broyden)= 0.19778E-02
rms(prec ) = 0.20761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
20.1726 10.4122 3.2816 2.5201 1.8262 1.8262 2.2710 1.8140 1.4776 1.4776
1.0519 1.0519 0.8518 0.8518 0.8983 0.7426 0.7426 0.5868 0.5868 0.6019
0.5393 0.4193 0.3952 0.1338 0.3610 0.3610 0.3408 0.1633 0.1669 0.1697
0.1878 0.2092 0.2092 0.2086 0.3150 0.2982 0.2907 0.2770 0.2770 0.2703
0.2703 0.2363 0.2436 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42614648
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399580.82841404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32749891
PAW double counting = 61804.44709108 -60183.05236087
entropy T*S EENTRO = 0.00082898
eigenvalues EBANDS = -2550.29517611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89203874 eV
energy without entropy = -417.89286772 energy(sigma->0) = -417.89231507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6973
total energy-change (2. order) :-0.1560572E-03 (-0.1665556E-05)
number of electron 674.0000009 magnetization 0.0025932
augmentation part 200.1911236 magnetization 0.0070553
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.048912 electrons x Angstroem
Tr[quadrupol] -14403.528530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -2.331874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10894E-02 rms(broyden)= 0.10890E-02
rms(prec ) = 0.12097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
11.5189 10.2395 2.9838 2.7154 1.6761 1.6761 2.0397 1.7441 1.2722 1.2722
0.9723 0.9723 0.7327 0.6595 0.6595 0.6551 0.5784 0.5784 0.4451 0.4326
0.1264 0.3878 0.3716 0.3667 0.1632 0.1695 0.1667 0.1861 0.2001 0.3263
0.3165 0.2863 0.2863 0.2925 0.2274 0.2739 0.2685 0.2443 0.2443 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32025816
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399581.60756267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32939897
PAW double counting = 61804.47052948 -60183.07304406
entropy T*S EENTRO = 0.00082126
eigenvalues EBANDS = -2549.41494277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89219480 eV
energy without entropy = -417.89301606 energy(sigma->0) = -417.89246856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6296
total energy-change (2. order) :-0.2868345E-03 (-0.5035202E-06)
number of electron 674.0000009 magnetization 0.0002233
augmentation part 200.1909767 magnetization 0.0017738
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.050107 electrons x Angstroem
Tr[quadrupol] -14403.536339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -2.538319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78196E-03 rms(broyden)= 0.78151E-03
rms(prec ) = 0.88417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
11.8613 10.1278 3.1654 2.6602 1.6884 1.6884 1.9798 1.8493 1.3632 1.3632
0.9843 0.9173 0.9073 0.6686 0.6686 0.6803 0.5748 0.5748 0.4733 0.4312
0.4312 0.1252 0.3865 0.3724 0.3579 0.1632 0.1667 0.1695 0.1854 0.2018
0.3249 0.3075 0.2844 0.2844 0.2268 0.2744 0.2744 0.2544 0.2444 0.2444
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11380962
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399581.96962062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32985395
PAW double counting = 61804.50062060 -60183.10193828
entropy T*S EENTRO = 0.00082366
eigenvalues EBANDS = -2548.84837738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89248163 eV
energy without entropy = -417.89330530 energy(sigma->0) = -417.89275619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5749
total energy-change (2. order) :-0.4165330E-03 (-0.4199461E-06)
number of electron 674.0000009 magnetization 0.0031403
augmentation part 200.1910896 magnetization 0.0045878
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.050747 electrons x Angstroem
Tr[quadrupol] -14403.543432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -2.570737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64730E-03 rms(broyden)= 0.64680E-03
rms(prec ) = 0.76229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
11.8748 10.2299 3.2042 2.6499 1.7176 1.7176 1.9674 1.9674 1.5561 1.5561
1.0142 0.9531 0.9531 0.7220 0.6836 0.6836 0.5819 0.5819 0.5931 0.1250
0.4321 0.4177 0.3877 0.3725 0.3658 0.1632 0.1667 0.1695 0.1861 0.1972
0.3422 0.3246 0.3030 0.2849 0.2849 0.2729 0.2729 0.2295 0.2443 0.2443
0.2430 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08139016
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399582.14228445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32959466
PAW double counting = 61804.47450222 -60183.07534632
entropy T*S EENTRO = 0.00082132
eigenvalues EBANDS = -2548.64392257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89289817 eV
energy without entropy = -417.89371949 energy(sigma->0) = -417.89317194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5150
total energy-change (2. order) :-0.3314035E-03 (-0.3586193E-06)
number of electron 674.0000009 magnetization 0.0007621
augmentation part 200.1910840 magnetization 0.0008223
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.051190 electrons x Angstroem
Tr[quadrupol] -14403.541868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -2.745949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55239E-03 rms(broyden)= 0.55182E-03
rms(prec ) = 0.72988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
12.4056 10.2355 3.3546 2.5569 1.7185 1.7185 2.0643 2.0643 1.5956 1.5956
1.2667 1.0005 0.8904 0.8904 0.6775 0.6775 0.6015 0.6015 0.5907 0.4959
0.1283 0.4247 0.4053 0.3872 0.3705 0.1632 0.1666 0.1695 0.1854 0.1944
0.3518 0.3268 0.3268 0.3029 0.2921 0.2921 0.2298 0.2721 0.2721 0.2474
0.2474 0.2422 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90617711
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399582.31795189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32989452
PAW double counting = 61804.60131358 -60183.20198023
entropy T*S EENTRO = 0.00082228
eigenvalues EBANDS = -2548.29385177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89322957 eV
energy without entropy = -417.89405185 energy(sigma->0) = -417.89350366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) :-0.2235741E-03 (-0.2170370E-06)
number of electron 674.0000009 magnetization -0.0013681
augmentation part 200.1911179 magnetization -0.0010836
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.052119 electrons x Angstroem
Tr[quadrupol] -14403.546334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -2.951270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46409E-03 rms(broyden)= 0.46343E-03
rms(prec ) = 0.63304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
12.6101 10.2610 3.4883 1.7164 1.7164 2.3500 2.3500 2.2441 1.8886 1.3925
1.3925 0.9971 0.9187 0.9187 0.6944 0.6944 0.6935 0.5842 0.5842 0.6103
0.1294 0.4246 0.4080 0.4080 0.3885 0.3777 0.1632 0.1666 0.1695 0.1851
0.1944 0.3506 0.3234 0.3188 0.2872 0.2872 0.2938 0.2293 0.2751 0.2716
0.2485 0.2485 0.2418 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70085270
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399582.60252342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33009683
PAW double counting = 61804.61687695 -60183.21779890
entropy T*S EENTRO = 0.00082398
eigenvalues EBANDS = -2547.80412811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89345315 eV
energy without entropy = -417.89427713 energy(sigma->0) = -417.89372781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1018090E-03 (-0.1048608E-06)
number of electron 674.0000009 magnetization -0.0023777
augmentation part 200.1910975 magnetization -0.0015809
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.052763 electrons x Angstroem
Tr[quadrupol] -14403.546518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction -3.145158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42205E-03 rms(broyden)= 0.42132E-03
rms(prec ) = 0.58355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
10.8161 5.8956 3.3123 2.2926 2.2926 1.7765 1.7765 1.7599 1.3493 1.0342
1.0342 0.9789 0.9789 0.7359 0.7359 0.6782 0.6385 0.0633 0.5713 0.4706
0.4292 0.1759 0.1632 0.1690 0.1667 0.4104 0.3823 0.3823 0.3623 0.3551
0.3149 0.3258 0.2961 0.2775 0.2680 0.2707 0.2345 0.2462 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50696277
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399582.79171922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33024089
PAW double counting = 61804.60564228 -60183.20676138
entropy T*S EENTRO = 0.00082381
eigenvalues EBANDS = -2547.42109094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89355495 eV
energy without entropy = -417.89437877 energy(sigma->0) = -417.89382956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3626
total energy-change (2. order) :-0.6658825E-04 (-0.8265637E-07)
number of electron 674.0000009 magnetization -0.0015160
augmentation part 200.1911076 magnetization -0.0005905
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.053206 electrons x Angstroem
Tr[quadrupol] -14403.554255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -3.171549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32548E-03 rms(broyden)= 0.32455E-03
rms(prec ) = 0.42472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
10.8280 5.8058 3.5929 2.3432 2.3432 1.7721 1.7721 1.7645 1.5435 1.2025
1.0443 1.0443 0.9233 0.7334 0.7334 0.6629 0.6629 0.6494 0.0633 0.4824
0.4639 0.4070 0.3999 0.3753 0.3753 0.1756 0.1632 0.1690 0.1667 0.3522
0.3257 0.3206 0.3070 0.2961 0.2726 0.2686 0.2686 0.2344 0.2428 0.2428
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48057058
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399582.97112827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33042268
PAW double counting = 61804.59929929 -60183.20049794
entropy T*S EENTRO = 0.00082187
eigenvalues EBANDS = -2547.21545659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89362154 eV
energy without entropy = -417.89444341 energy(sigma->0) = -417.89389550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.4175832E-04 (-0.3839913E-07)
number of electron 674.0000009 magnetization -0.0005548
augmentation part 200.1910742 magnetization 0.0000807
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.053686 electrons x Angstroem
Tr[quadrupol] -14403.553281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -3.360361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28414E-03 rms(broyden)= 0.28307E-03
rms(prec ) = 0.38069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
10.8482 5.5182 4.0782 2.3744 2.3744 1.8394 1.8394 1.7878 1.7878 1.2724
1.0195 1.0195 0.9531 0.8612 0.7402 0.7402 0.6723 0.6455 0.0620 0.5589
0.5189 0.4131 0.4131 0.1755 0.1632 0.1689 0.1667 0.4001 0.3646 0.3646
0.3441 0.3255 0.3112 0.2971 0.2916 0.2325 0.2452 0.2430 0.2390 0.2608
0.2671 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29175752
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399583.14355106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33069689
PAW double counting = 61804.59548394 -60183.19671113
entropy T*S EENTRO = 0.00082600
eigenvalues EBANDS = -2546.85451229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89366330 eV
energy without entropy = -417.89448930 energy(sigma->0) = -417.89393864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3100
total energy-change (2. order) :-0.4513200E-04 (-0.4528118E-07)
number of electron 674.0000009 magnetization 0.0006831
augmentation part 200.1910375 magnetization 0.0010645
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.054086 electrons x Angstroem
Tr[quadrupol] -14403.551196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -3.546786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23894E-03 rms(broyden)= 0.23767E-03
rms(prec ) = 0.31682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
10.8404 5.2482 5.2482 2.4806 2.4806 1.8406 1.8406 1.9263 1.7638 1.3217
1.0802 1.0100 1.0100 0.9303 0.7323 0.7323 0.6770 0.6440 0.6242 0.0630
0.4964 0.4964 0.4193 0.3918 0.3830 0.3830 0.1747 0.1632 0.1689 0.1667
0.2040 0.3491 0.3324 0.3257 0.3075 0.2974 0.2349 0.2430 0.2449 0.2520
0.2815 0.2673 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10533114
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399583.29704045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33095939
PAW double counting = 61804.59020783 -60183.19153138
entropy T*S EENTRO = 0.00082212
eigenvalues EBANDS = -2546.51480391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89370843 eV
energy without entropy = -417.89453055 energy(sigma->0) = -417.89398247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3485
total energy-change (2. order) :-0.2920500E-04 (-0.6319369E-07)
number of electron 674.0000009 magnetization 0.0005398
augmentation part 200.1910161 magnetization 0.0005791
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.053543 electrons x Angstroem
Tr[quadrupol] -14403.653520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -1.594122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58881E-03 rms(broyden)= 0.58825E-03
rms(prec ) = 0.85769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
11.0761 5.2717 5.2717 2.7006 2.5057 1.8023 1.8023 2.0505 1.8440 1.4608
1.2624 1.0252 1.0252 0.9596 0.7348 0.7348 0.6992 0.6992 0.6459 0.6129
0.0280 0.4766 0.4766 0.4237 0.3964 0.3772 0.3772 0.1634 0.1706 0.1658
0.1670 0.1920 0.3434 0.3297 0.3142 0.3053 0.2967 0.2350 0.2425 0.2454
0.2488 0.2732 0.2732 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05799627
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399583.41181031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33119387
PAW double counting = 61804.59278875 -60183.19420524
entropy T*S EENTRO = 0.00082923
eigenvalues EBANDS = -2548.35287703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89373764 eV
energy without entropy = -417.89456686 energy(sigma->0) = -417.89401405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2345
total energy-change (2. order) :-0.2328752E-04 (-0.1000143E-07)
number of electron 674.0000009 magnetization 0.0000253
augmentation part 200.1910084 magnetization 0.0001052
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.053601 electrons x Angstroem
Tr[quadrupol] -14403.694866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -0.796219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31906E-03 rms(broyden)= 0.31811E-03
rms(prec ) = 0.46527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
11.0773 5.4869 3.7291 2.7737 2.3628 2.2316 1.6476 1.6476 1.4707 1.0496
1.0111 0.9155 0.8716 0.7473 0.7473 0.0267 0.6547 0.5951 0.5951 0.5727
0.5169 0.1633 0.1736 0.1672 0.4112 0.4006 0.4006 0.3733 0.1934 0.3343
0.3251 0.3143 0.3085 0.2905 0.2339 0.2692 0.2736 0.2425 0.2513 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85589970
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399583.41765627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33115765
PAW double counting = 61804.58817159 -60183.18962608
entropy T*S EENTRO = 0.00082577
eigenvalues EBANDS = -2549.14488011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89376093 eV
energy without entropy = -417.89458670 energy(sigma->0) = -417.89403618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2249
total energy-change (2. order) :-0.1471827E-04 (-0.4771534E-08)
number of electron 674.0000009 magnetization -0.0000470
augmentation part 200.1910109 magnetization 0.0001189
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.053822 electrons x Angstroem
Tr[quadrupol] -14403.711146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -0.478337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10149E-03 rms(broyden)= 0.98395E-04
rms(prec ) = 0.12947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
11.0827 5.7273 3.8281 2.9931 2.2995 2.2995 1.7014 1.6470 1.5016 1.1365
0.9978 0.9172 0.8545 0.7448 0.7448 0.0134 0.6766 0.6309 0.5954 0.5756
0.5756 0.4879 0.4199 0.4000 0.3803 0.1633 0.1673 0.1736 0.1772 0.3342
0.3259 0.3141 0.3084 0.2934 0.2338 0.2771 0.2771 0.2692 0.2425 0.2467
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17378095
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399583.40882000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33109504
PAW double counting = 61804.58047514 -60183.18193979
entropy T*S EENTRO = 0.00082476
eigenvalues EBANDS = -2549.47153855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89377564 eV
energy without entropy = -417.89460040 energy(sigma->0) = -417.89405056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2429
total energy-change (2. order) :-0.1074349E-04 (-0.1072998E-07)
number of electron 674.0000009 magnetization 0.0000091
augmentation part 200.1910073 magnetization 0.0001405
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.054151 electrons x Angstroem
Tr[quadrupol] -14403.713219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -0.481258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27196E-03 rms(broyden)= 0.27083E-03
rms(prec ) = 0.39868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
11.1174 5.9495 3.8281 3.2276 2.2822 2.2822 1.7430 1.5795 1.5795 1.2869
0.9947 0.9206 0.8665 0.8665 0.0082 0.7220 0.7220 0.6465 0.6111 0.6111
0.5713 0.4914 0.4199 0.4041 0.3867 0.3737 0.1633 0.1673 0.1735 0.1777
0.3318 0.3216 0.3171 0.3087 0.2916 0.2337 0.2751 0.2751 0.2693 0.2429
0.2470 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17085831
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399583.44327040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33112882
PAW double counting = 61804.57059016 -60183.17210377
entropy T*S EENTRO = 0.00082261
eigenvalues EBANDS = -2549.43415894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89378639 eV
energy without entropy = -417.89460899 energy(sigma->0) = -417.89406059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2239
total energy-change (2. order) :-0.5679387E-05 (-0.5598910E-08)
number of electron 674.0000009 magnetization 0.0000091
augmentation part 200.1910073 magnetization 0.0001405
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.054316 electrons x Angstroem
Tr[quadrupol] -14403.714202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -0.482728 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16938812
Ewald energy TEWEN = 349684.13171351
-Hartree energ DENC = -399583.45852251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33114673
PAW double counting = 61804.56448035 -60183.16602395
entropy T*S EENTRO = 0.00082286
eigenvalues EBANDS = -2549.41743049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89379207 eV
energy without entropy = -417.89461492 energy(sigma->0) = -417.89406635
--------------------------------------------------------------------------------------------------------
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 -73.8625 2 -73.8601 3 -73.8651 4 -73.8510 5 -73.8622
6 -73.8376 7 -73.8563 8 -73.8614 9 -73.8371 10 -73.8531
11 -73.8520 12 -73.8534 13 -73.8395 14 -73.8494 15 -73.8554
16 -73.8397 17 -74.3842 18 -74.3810 19 -74.3945 20 -74.3837
21 -74.3809 22 -74.3880 23 -74.3807 24 -74.3587 25 -74.3860
26 -74.3926 27 -74.3800 28 -74.3601 29 -74.3986 30 -74.3859
31 -74.3540 32 -74.3907 33 -74.3969 34 -74.3736 35 -74.4102
36 -74.3861 37 -74.3757 38 -74.3865 39 -74.3859 40 -74.3793
41 -74.3867 42 -74.4008 43 -74.3975 44 -74.3853 45 -74.3841
46 -74.3897 47 -74.3874 48 -74.3758 49 -73.9813 50 -73.8457
51 -74.1405 52 -73.8580 53 -73.8658 54 -73.8860 55 -73.8615
56 -73.8942 57 -73.8511 58 -73.8615 59 -73.8775 60 -73.8878
61 -73.8951 62 -73.8710 63 -73.9030 64 -73.8915 65 -40.8674
66 -40.6804 67 -39.8339 68 -40.5504 69 -77.5094 70 -77.0849
71 -76.2814 72 -76.3962 73 -94.6571
E-fermi : -0.2158 XC(G=0): -5.1680 alpha+bet : -5.3845
Fermi energy: -0.2158472727
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2915 1.00000
2 -21.9930 1.00000
3 -21.4032 1.00000
4 -20.7549 1.00000
5 -10.3351 1.00000
6 -9.8187 1.00000
7 -9.6208 1.00000
8 -9.3277 1.00000
9 -8.4484 1.00000
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295 -1.1744 1.00000
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300 -0.9457 1.00000
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304 -0.7525 1.00000
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319 -0.3548 1.00030
320 -0.3517 1.00042
321 -0.3455 1.00075
322 -0.2440 0.90322
323 -0.2403 0.86406
324 -0.1967 0.20100
325 -0.1922 0.14564
326 -0.1826 0.05318
327 -0.1774 0.01813
328 -0.1750 0.00597
329 -0.1715 -0.00896
330 -0.1700 -0.01427
331 -0.1687 -0.01824
332 -0.1673 -0.02185
333 -0.1649 -0.02706
334 -0.1601 -0.03333
335 -0.1433 -0.02973
336 -0.1181 -0.00921
337 -0.1163 -0.00824
338 -0.1149 -0.00754
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340 0.0404 -0.00000
341 0.0438 -0.00000
342 0.0493 -0.00000
343 0.0639 -0.00000
344 0.0661 -0.00000
345 0.0674 -0.00000
346 0.0702 -0.00000
347 0.0818 -0.00000
348 0.0831 -0.00000
349 0.0843 -0.00000
350 0.0885 -0.00000
351 0.0916 -0.00000
352 0.0960 -0.00000
353 0.2107 -0.00000
354 0.3522 -0.00000
355 0.3594 -0.00000
356 0.3696 -0.00000
357 0.4050 -0.00000
358 0.4054 -0.00000
359 0.4058 -0.00000
360 0.4791 -0.00000
361 0.7264 -0.00000
362 0.7323 -0.00000
363 0.7731 -0.00000
364 1.3121 0.00000
365 1.8456 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.62568
E6 (eV) : -19.8841
E8 (eV) : -17.7415
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65220 1353.65220 1353.65220
Ewald 385349.95831384601.71348************ -241.92090 206.05476 154.53256
Hartree395544.78969394938.91285************ -114.42897 154.32237 176.39907
E(xc) -2990.29489 -2990.86432 -3010.13965 -0.50073 0.18119 -0.18816
Local ************************798979.07564 332.08996 -354.88749 -336.36633
n-local 307.29114 307.61462 241.29481 -0.43995 -0.16735 -0.49949
augment 3336.19033 3336.54412 3451.48462 0.95065 -0.62904 0.17486
Kinetic 9849.94469 9853.43936 10177.52566 23.50749 -5.00025 6.33510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59975 -39.53635 -26.57805 0.00359 -0.01668 -0.03533
-------------------------------------------------------------------------------------
Total -67.13614 -66.85604 -1.59995 -0.73888 -0.14249 0.35227
in kB -34.78035 -34.63524 -0.82886 -0.38278 -0.07382 0.18250
external pressure = -23.41 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
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.122E+01 0.534E+00 0.286E+04 0.122E+01 -.517E+00 -.286E+04 -.426E-02 -.165E-01 -.970E+00 0.257E-03 0.199E-03 -.640E-02
-.209E+00 -.126E+01 0.286E+04 0.211E+00 0.126E+01 -.286E+04 -.263E-02 -.241E-02 -.970E+00 0.439E-04 0.205E-04 -.636E-02
-.325E+00 -.200E+00 0.286E+04 0.318E+00 0.207E+00 -.286E+04 0.865E-02 -.524E-02 -.989E+00 0.367E-03 0.514E-03 -.643E-02
-.473E+00 -.132E+01 0.287E+04 0.455E+00 0.132E+01 -.286E+04 0.164E-01 -.286E-02 -.104E+01 0.216E-03 0.322E-03 -.631E-02
-.132E+01 0.750E-01 0.286E+04 0.131E+01 -.103E+00 -.286E+04 0.178E-01 0.292E-01 -.991E+00 0.896E-04 0.313E-04 -.636E-02
-.295E+01 -.141E+01 0.286E+04 0.286E+01 0.136E+01 -.286E+04 0.104E+00 0.481E-01 -.102E+01 0.409E-03 -.339E-04 -.632E-02
-.142E+01 0.334E-01 0.286E+04 0.141E+01 -.582E-01 -.286E+04 0.748E-02 0.216E-01 -.102E+01 0.603E-03 0.119E-03 -.639E-02
-.266E+00 -.969E+00 0.286E+04 0.246E+00 0.986E+00 -.286E+04 0.233E-01 -.114E-01 -.999E+00 -.160E-03 -.117E-03 -.635E-02
0.701E-01 0.133E+01 0.286E+04 -.829E-01 -.128E+01 -.286E+04 0.139E-01 -.611E-01 -.103E+01 -.511E-04 -.639E-04 -.645E-02
0.498E+00 0.196E+01 0.286E+04 -.489E+00 -.190E+01 -.286E+04 -.711E-02 -.665E-01 -.100E+01 -.355E-03 0.123E-04 -.651E-02
0.430E+00 0.269E+00 0.286E+04 -.418E+00 -.260E+00 -.286E+04 -.974E-02 -.783E-02 -.103E+01 -.208E-03 -.372E-03 -.652E-02
0.954E+00 0.885E+00 0.286E+04 -.979E+00 -.852E+00 -.286E+04 0.243E-01 -.377E-01 -.102E+01 -.269E-03 0.334E-03 -.653E-02
0.129E+01 -.428E+00 0.286E+04 -.124E+01 0.387E+00 -.286E+04 -.553E-01 0.461E-01 -.102E+01 0.190E-03 -.431E-03 -.656E-02
0.130E+01 0.311E+00 0.286E+04 -.129E+01 -.338E+00 -.286E+04 -.147E-01 0.295E-01 -.100E+01 -.751E-04 0.408E-04 -.664E-02
0.183E+01 -.311E+00 0.286E+04 -.178E+01 0.294E+00 -.286E+04 -.563E-01 0.210E-01 -.999E+00 -.439E-03 -.515E-03 -.660E-02
0.137E+01 0.612E+00 0.286E+04 -.137E+01 -.606E+00 -.286E+04 0.237E-02 -.343E-02 -.914E+00 -.617E-03 -.599E-04 -.654E-02
0.161E+00 -.173E+01 0.106E+04 -.159E+00 0.171E+01 -.106E+04 0.911E-02 0.265E-01 -.489E+00 -.216E-03 -.121E-03 -.232E-01
-.131E+01 0.401E+00 0.106E+04 0.134E+01 -.400E+00 -.106E+04 -.244E-01 -.116E-01 -.471E+00 0.281E-03 0.122E-04 -.230E-01
-.214E+01 -.199E+01 0.105E+04 0.214E+01 0.200E+01 -.105E+04 0.714E-03 -.429E-02 -.512E+00 0.151E-03 0.265E-03 -.230E-01
0.545E+01 -.130E+01 0.105E+04 -.544E+01 0.128E+01 -.105E+04 -.294E-01 0.342E-01 -.520E+00 -.400E-03 -.146E-03 -.232E-01
-.908E+00 0.216E+01 0.106E+04 0.885E+00 -.215E+01 -.106E+04 0.329E-01 -.726E-02 -.477E+00 -.415E-03 -.393E-03 -.231E-01
0.317E+01 0.553E+01 0.105E+04 -.315E+01 -.550E+01 -.105E+04 -.107E-01 -.601E-01 -.550E+00 -.640E-03 -.306E-03 -.231E-01
0.110E+01 -.267E+00 0.106E+04 -.108E+01 0.309E+00 -.106E+04 -.288E-01 -.378E-01 -.457E+00 0.100E-04 0.773E-04 -.230E-01
0.228E+01 0.184E+01 0.105E+04 -.216E+01 -.178E+01 -.105E+04 -.139E+00 -.712E-01 -.579E+00 0.104E-03 -.413E-04 -.231E-01
-.337E+01 0.122E+00 0.107E+04 0.337E+01 -.105E+00 -.107E+04 -.255E-02 -.293E-01 -.457E+00 0.482E-03 0.300E-03 -.227E-01
-.307E+00 -.460E+01 0.107E+04 0.309E+00 0.457E+01 -.107E+04 -.104E-01 0.313E-01 -.508E+00 0.249E-03 0.503E-03 -.229E-01
-.597E+00 -.195E+01 0.106E+04 0.573E+00 0.193E+01 -.106E+04 0.582E-01 0.306E-01 -.463E+00 -.365E-03 0.153E-03 -.229E-01
0.213E+01 -.448E+01 0.106E+04 -.215E+01 0.441E+01 -.106E+04 0.193E-01 0.858E-01 -.490E+00 -.186E-03 0.733E-04 -.231E-01
-.289E+01 0.172E+01 0.106E+04 0.287E+01 -.171E+01 -.106E+04 0.162E-01 0.766E-02 -.546E+00 0.599E-03 -.697E-04 -.228E-01
0.149E+00 0.177E+01 0.106E+04 -.161E+00 -.176E+01 -.106E+04 0.148E-02 -.273E-01 -.489E+00 0.102E-03 -.264E-03 -.230E-01
-.230E+01 0.451E+01 0.106E+04 0.222E+01 -.450E+01 -.106E+04 0.100E+00 -.193E-01 -.491E+00 -.717E-04 -.262E-03 -.229E-01
-.383E+00 -.121E+01 0.106E+04 0.400E+00 0.123E+01 -.106E+04 -.169E-02 -.293E-01 -.462E+00 0.303E-03 0.209E-03 -.229E-01
0.289E+01 0.144E+02 -.756E+03 -.308E+01 -.143E+02 0.756E+03 0.202E+00 -.766E-01 0.161E+00 -.207E-03 -.156E-03 -.233E-01
0.118E+02 -.127E+02 -.766E+03 -.118E+02 0.126E+02 0.766E+03 0.982E-02 0.106E+00 0.294E+00 -.192E-03 0.101E-03 -.234E-01
0.173E+02 0.991E+01 -.798E+03 -.170E+02 -.974E+01 0.798E+03 -.309E+00 -.173E+00 0.128E-01 -.286E-03 -.217E-03 -.236E-01
0.683E+01 -.584E+01 -.779E+03 -.683E+01 0.584E+01 0.778E+03 -.944E-02 0.109E-01 0.427E+00 -.165E-03 -.294E-04 -.236E-01
-.227E+01 0.154E+02 -.773E+03 0.232E+01 -.154E+02 0.773E+03 -.448E-01 -.175E-01 0.488E+00 -.666E-04 -.261E-03 -.232E-01
-.102E+01 -.107E+01 -.785E+03 0.105E+01 0.108E+01 0.784E+03 -.239E-01 -.359E-02 0.466E+00 -.277E-03 -.424E-04 -.234E-01
0.420E+01 0.125E+02 -.781E+03 -.421E+01 -.125E+02 0.781E+03 0.266E-02 0.138E-01 0.424E+00 -.278E-03 -.291E-03 -.236E-01
0.555E+01 -.630E+01 -.775E+03 -.550E+01 0.631E+01 0.774E+03 -.455E-01 -.571E-02 0.517E+00 -.755E-04 -.232E-05 -.234E-01
-.115E+02 -.806E+01 -.770E+03 0.115E+02 0.804E+01 0.770E+03 -.934E-02 0.219E-01 0.462E+00 0.138E-03 0.192E-03 -.234E-01
-.149E+02 0.106E+02 -.746E+03 0.149E+02 -.107E+02 0.745E+03 0.267E-02 0.776E-01 0.462E+00 0.400E-03 -.149E-05 -.232E-01
-.717E+01 -.144E+02 -.737E+03 0.717E+01 0.145E+02 0.736E+03 0.432E-02 -.217E-01 0.367E+00 0.224E-03 0.303E-03 -.232E-01
-.356E+01 0.434E+01 -.776E+03 0.360E+01 -.439E+01 0.776E+03 -.391E-01 0.587E-01 0.520E+00 0.879E-04 -.623E-04 -.236E-01
-.557E+01 -.910E+01 -.776E+03 0.556E+01 0.911E+01 0.776E+03 0.619E-02 -.132E-01 0.481E+00 0.196E-03 0.183E-03 -.235E-01
0.194E+01 0.189E+01 -.782E+03 -.198E+01 -.186E+01 0.782E+03 0.336E-01 -.356E-01 0.489E+00 0.106E-03 -.107E-04 -.237E-01
0.980E+00 -.150E+02 -.762E+03 -.104E+01 0.150E+02 0.762E+03 0.668E-01 -.389E-01 0.558E+00 0.157E-03 0.243E-03 -.234E-01
-.374E+01 0.484E+01 -.784E+03 0.374E+01 -.485E+01 0.784E+03 -.261E-02 0.598E-02 0.393E+00 0.240E-03 0.428E-04 -.233E-01
-.296E+02 0.251E+02 -.240E+04 0.300E+02 -.253E+02 0.240E+04 -.388E+00 0.180E+00 0.179E+01 0.203E-03 0.460E-04 -.763E-02
0.921E+01 0.782E+02 -.257E+04 -.909E+01 -.785E+02 0.257E+04 -.116E+00 0.321E+00 0.992E+00 0.713E-04 -.211E-03 -.726E-02
0.624E+02 0.319E+02 -.246E+04 -.628E+02 -.322E+02 0.246E+04 0.300E+00 0.298E+00 0.222E+01 0.646E-04 0.602E-04 -.660E-02
-.305E+02 0.586E+02 -.259E+04 0.305E+02 -.587E+02 0.259E+04 -.973E-02 0.309E-01 0.632E+00 0.462E-04 -.619E-04 -.722E-02
0.117E+02 -.858E+02 -.251E+04 -.116E+02 0.863E+02 0.251E+04 -.152E+00 -.446E+00 0.842E+00 0.938E-04 0.164E-03 -.746E-02
0.502E+01 -.212E+02 -.263E+04 -.504E+01 0.213E+02 0.263E+04 0.167E-01 -.201E-01 0.914E+00 -.473E-04 0.187E-04 -.733E-02
0.443E+02 -.483E+02 -.258E+04 -.445E+02 0.486E+02 0.258E+04 0.138E+00 -.253E+00 0.728E+00 -.368E-04 0.212E-03 -.736E-02
0.244E+01 0.106E+02 -.263E+04 -.245E+01 -.106E+02 0.263E+04 0.390E-03 0.351E-01 0.957E+00 -.320E-04 -.178E-04 -.726E-02
0.298E+02 0.395E+02 -.262E+04 -.299E+02 -.398E+02 0.262E+04 0.132E+00 0.286E+00 0.114E+01 0.273E-04 -.231E-03 -.740E-02
0.329E+02 0.842E+01 -.261E+04 -.332E+02 -.843E+01 0.260E+04 0.314E+00 0.914E-02 0.109E+01 -.153E-03 0.767E-04 -.737E-02
-.924E+01 0.182E+02 -.263E+04 0.923E+01 -.182E+02 0.263E+04 0.102E-01 0.101E-01 0.957E+00 -.149E-03 -.906E-04 -.747E-02
-.591E+02 0.114E+02 -.257E+04 0.593E+02 -.114E+02 0.257E+04 -.844E-01 -.116E-01 0.738E+00 -.103E-03 0.582E-04 -.736E-02
-.599E+01 0.224E-01 -.263E+04 0.599E+01 -.517E-01 0.263E+04 -.894E-02 0.257E-01 0.981E+00 0.176E-04 -.105E-03 -.749E-02
-.451E+02 -.638E+02 -.256E+04 0.452E+02 0.637E+02 0.256E+04 -.209E-01 0.561E-01 0.394E+00 0.514E-04 0.783E-04 -.736E-02
-.127E+01 -.333E+02 -.262E+04 0.132E+01 0.333E+02 0.262E+04 -.510E-01 0.380E-02 0.956E+00 0.603E-04 -.124E-03 -.746E-02
-.127E+02 -.231E+02 -.262E+04 0.127E+02 0.231E+02 0.262E+04 0.210E-01 -.354E-03 0.974E+00 -.112E-03 0.134E-03 -.741E-02
-.543E+02 0.821E+02 -.280E+03 0.586E+02 -.883E+02 0.279E+03 -.450E+01 0.645E+01 0.129E+01 0.306E-04 -.291E-04 0.601E-03
-.487E+02 -.717E+02 -.266E+03 0.524E+02 0.775E+02 0.263E+03 -.378E+01 -.607E+01 0.295E+01 0.264E-04 0.302E-04 0.572E-03
-.398E+02 0.425E+01 -.313E+03 0.466E+02 -.449E+01 0.314E+03 -.714E+01 0.155E+00 -.123E+01 0.104E-03 -.126E-05 0.611E-03
0.428E+02 -.849E+02 -.320E+03 -.455E+02 0.926E+02 0.321E+03 0.260E+01 -.772E+01 -.926E+00 -.380E-04 0.113E-03 0.612E-03
-.869E+00 0.312E+02 -.173E+04 -.335E+02 -.295E+02 0.175E+04 0.346E+02 -.177E+01 -.187E+02 0.120E-03 0.304E-04 0.377E-02
0.144E+03 0.528E+02 -.187E+04 -.167E+03 -.887E+02 0.187E+04 0.230E+02 0.359E+02 0.176E+00 -.386E-04 -.349E-04 0.389E-02
-.314E+03 0.287E+02 -.143E+04 0.363E+03 -.285E+02 0.142E+04 -.489E+02 -.313E+00 0.883E+01 0.526E-04 0.116E-04 0.408E-02
0.148E+03 -.251E+03 -.144E+04 -.172E+03 0.296E+03 0.144E+04 0.240E+02 -.438E+02 -.719E+01 -.110E-05 0.654E-04 0.416E-02
0.938E+02 0.211E+03 -.148E+04 -.971E+02 -.217E+03 0.148E+04 0.382E+01 0.598E+01 -.184E+01 0.625E-04 0.118E-04 0.413E-02
-----------------------------------------------------------------------------------------------
-.238E+02 0.109E+02 0.187E+02 0.156E-12 0.171E-12 0.168E-10 0.238E+02 -.109E+02 -.178E+02 0.312E-03 0.188E-03 -.941E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06435 6.39276 29.03840 0.000452 0.000733 0.050190
9.67968 8.79110 29.03709 -0.000242 -0.000252 0.049376
8.29475 6.39301 29.03680 0.001207 0.002599 0.045681
6.90763 8.79341 29.03173 -0.000967 0.001316 0.042219
12.45099 3.99097 29.04501 0.007657 0.001277 0.067543
11.06421 1.59163 29.03596 0.008499 0.005873 0.048841
9.68001 3.99052 29.03393 0.001847 -0.003183 0.044489
2.75027 1.59212 29.04602 0.002953 0.004913 0.060770
15.22185 8.79480 29.03263 0.001072 -0.008697 0.049024
13.83570 6.39285 29.04029 0.001654 -0.006438 0.066319
12.45098 8.79223 29.03426 0.002268 0.001165 0.050537
5.52160 6.39314 29.03686 -0.001288 -0.004161 0.060166
8.29543 1.58975 29.03507 -0.006015 0.005005 0.047179
6.90833 3.99050 29.03741 -0.005585 0.002313 0.058948
5.52191 1.58979 29.04323 -0.004479 0.002428 0.061126
4.13489 3.99071 29.04271 -0.001956 0.002304 0.064628
12.45122 7.18863 2.28904 0.010858 0.005978 -0.115852
11.06833 4.79159 2.28866 0.005098 -0.010640 -0.116374
9.68095 7.19052 2.29286 0.003391 0.003115 -0.120980
13.84313 4.78699 2.30647 -0.024867 0.018086 -0.139028
11.06398 9.59064 2.28957 0.009266 0.004664 -0.115205
4.13619 2.39623 2.30827 0.003528 -0.029643 -0.136878
8.29765 9.59302 2.28692 -0.005984 0.004625 -0.115247
12.46464 2.39682 2.30240 -0.019228 -0.008206 -0.121542
8.29572 4.79144 2.28192 -0.006497 -0.012471 -0.114436
6.91004 7.19269 2.28244 -0.007693 0.000359 -0.108322
5.51834 4.78857 2.29361 0.033475 0.014866 -0.142581
15.22306 7.18549 2.28599 0.001158 0.022764 -0.126846
9.68379 2.38926 2.28788 0.000207 0.021505 -0.109186
13.83861 9.59390 2.28666 -0.011184 -0.009199 -0.115785
6.90148 2.39270 2.28950 0.017523 -0.001600 -0.125894
16.61120 9.59641 2.28261 0.015646 -0.006026 -0.118291
5.51096 3.19068 4.55221 0.011111 0.002357 0.074260
4.13874 5.58609 4.55292 0.005287 0.015314 0.098678
2.76729 3.19663 4.58380 -0.018452 -0.005937 0.088169
12.45119 5.58754 4.54514 -0.006730 0.008032 0.062911
6.91194 0.79001 4.53793 0.004758 0.001634 0.042745
11.07036 7.98881 4.53958 0.002737 0.005048 0.047688
4.13663 0.78413 4.54596 -0.005772 -0.009881 0.057882
13.84243 7.99223 4.53187 -0.001292 0.006234 0.039380
9.68284 5.58346 4.53911 -0.009485 0.002011 0.060839
8.29967 3.18146 4.52585 0.008071 -0.003369 0.005082
6.91393 5.59453 4.52631 0.007237 0.018323 0.030802
11.07297 3.18460 4.53859 -0.003668 0.005494 0.050698
8.29413 7.99163 4.53606 -0.003619 -0.005251 0.056413
1.36726 0.79251 4.53846 -0.001612 -0.000099 0.044447
5.52106 7.99762 4.52382 0.003713 0.003230 0.037990
9.68379 0.78937 4.54255 -0.000203 0.003065 0.041790
6.92389 3.98227 6.77117 -0.020916 -0.006237 0.005233
5.52755 1.56597 6.83473 0.002589 -0.010435 0.001544
4.12413 3.98579 6.90105 -0.015645 0.011104 0.001750
8.29843 1.58097 6.84659 -0.000589 -0.012294 0.011742
5.53515 6.40874 6.81094 -0.016236 0.009626 0.006032
15.22591 8.79003 6.83667 -0.003383 0.002533 0.005106
13.82639 6.40387 6.83019 0.003749 0.003226 0.003852
12.45433 8.78477 6.83802 -0.001564 0.010904 0.003569
2.74503 1.56643 6.84631 -0.008512 -0.003203 0.005027
12.43227 3.98620 6.84519 -0.016872 0.004099 0.005130
11.06568 1.58242 6.84271 -0.003290 0.009035 0.005162
9.68423 3.98385 6.83904 0.026490 0.009253 0.010900
9.68208 8.77977 6.84019 -0.006910 -0.004147 0.001563
8.30200 6.38693 6.84432 0.009366 0.022022 0.010150
6.91185 8.78551 6.83348 -0.002048 -0.002422 0.002025
11.06395 6.38649 6.84197 -0.012597 0.000212 -0.000337
7.51319 3.44458 9.38215 -0.174772 0.244624 -0.081345
7.44398 4.99972 9.16551 -0.117881 -0.225135 0.059630
5.25073 4.25992 9.34524 -0.340787 -0.078430 -0.124767
3.97176 5.18104 9.28583 -0.074019 -0.029550 -0.013483
6.94161 4.23292 9.55093 0.257427 -0.068329 -0.156536
4.25694 4.25010 9.17508 0.303642 -0.027245 0.040222
8.63142 4.40067 11.78319 0.177507 -0.180059 0.194709
6.54501 5.62955 12.23205 -0.440494 0.430944 0.090350
7.20539 4.36437 12.04136 0.451893 -0.181675 0.148409
-----------------------------------------------------------------------------------
total drift: 0.000088 0.000184 -0.009597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5194736638 eV
energy without entropy= -455.5202965209 energy(sigma->0) = -455.51974795
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.201 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.213 7.201 7.790
4 0.374 0.212 7.203 7.790
5 0.375 0.213 7.201 7.789
6 0.375 0.212 7.204 7.791
7 0.375 0.213 7.202 7.789
8 0.375 0.213 7.201 7.790
9 0.374 0.212 7.204 7.791
10 0.374 0.213 7.202 7.789
11 0.374 0.212 7.203 7.789
12 0.374 0.212 7.202 7.789
13 0.374 0.212 7.204 7.791
14 0.375 0.212 7.202 7.789
15 0.374 0.213 7.202 7.789
16 0.375 0.212 7.202 7.789
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.196 7.836
20 0.365 0.273 7.197 7.836
21 0.365 0.273 7.197 7.835
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.201 7.837
25 0.365 0.273 7.197 7.836
26 0.366 0.273 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.365 0.272 7.200 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.196 7.833
31 0.364 0.272 7.201 7.837
32 0.365 0.273 7.196 7.833
33 0.367 0.276 7.197 7.840
34 0.366 0.274 7.199 7.838
35 0.366 0.275 7.193 7.835
36 0.366 0.274 7.199 7.838
37 0.365 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.199 7.838
40 0.366 0.274 7.200 7.839
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.197 7.840
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.199 7.838
46 0.366 0.274 7.198 7.838
47 0.367 0.274 7.199 7.840
48 0.366 0.274 7.200 7.839
49 0.375 0.226 7.214 7.815
50 0.374 0.213 7.211 7.798
51 0.354 0.233 7.174 7.761
52 0.376 0.216 7.206 7.797
53 0.376 0.216 7.214 7.807
54 0.376 0.216 7.201 7.793
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.207 7.795
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.203 7.797
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.206 7.801
63 0.376 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.146 0.611 0.343 2.100
66 1.136 0.615 0.338 2.089
67 1.128 0.682 0.330 2.139
68 1.167 0.623 0.348 2.138
69 0.147 0.641 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.155 0.625 0.000 0.780
73 0.521 0.699 0.113 1.333
--------------------------------------------------
tot 29.39 21.39 462.30 513.07
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): 6053.100
User time (sec): 4993.326
System time (sec): 1059.774
Elapsed time (sec): 6055.627
Maximum memory used (kb): 218172.
Average memory used (kb): N/A
Minor page faults: 258853
Major page faults: 0
Voluntary context switches: 3253