./iterations/neb1_max1_image02_iter14_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 20:33:50
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 0.666 0.666 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.81 18 2.81
19 2.81
2 0.416 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 0.416 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 0.166 0.916 0.999- 12 2.77 8 2.77 6 2.77 2 2.77 3 2.77 9 2.77 32 2.81 26 2.81
23 2.81
5 0.916 0.416 1.000- 8 2.77 7 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.80 24 2.81
20 2.82
6 0.916 0.166 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 32 2.80 29 2.80
24 2.83
7 0.666 0.416 0.999- 6 2.77 5 2.77 14 2.77 13 2.77 1 2.77 3 2.77 25 2.80 29 2.81
18 2.81
8 0.166 0.166 1.000- 16 2.77 5 2.77 4 2.77 15 2.77 6 2.77 2 2.77 23 2.80 24 2.81
22 2.82
9 0.916 0.916 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81
28 2.82
10 0.916 0.666 0.999- 11 2.77 1 2.77 12 2.77 5 2.77 9 2.77 16 2.77 28 2.80 17 2.80
20 2.82
11 0.666 0.916 0.999- 10 2.77 15 2.77 9 2.77 2 2.77 13 2.77 1 2.77 30 2.81 21 2.81
17 2.81
12 0.166 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 0.666 0.166 0.999- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.81 29 2.81
31 2.82
14 0.416 0.416 0.999- 7 2.77 15 2.77 13 2.77 3 2.77 16 2.77 12 2.77 25 2.80 31 2.81
27 2.81
15 0.416 0.166 0.999- 11 2.77 2 2.77 14 2.77 8 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.82
16 0.166 0.416 0.999- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.81 20 2.81
22 2.81
17 0.749 0.749 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.81 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 2.78 5 2.80 1 2.81 7 2.81
19 0.499 0.749 0.079- 45 2.75 38 2.76 41 2.76 25 2.77 21 2.77 17 2.77 26 2.77 18 2.77
23 2.77 1 2.81 3 2.81 2 2.81
20 1.000 0.499 0.079- 36 2.75 34 2.76 22 2.76 24 2.76 27 2.76 28 2.77 35 2.77 18 2.78
17 2.78 16 2.81 5 2.82 10 2.82
21 0.499 0.999 0.079- 39 2.76 38 2.76 37 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78
22 2.78 15 2.80 2 2.81 11 2.81
22 0.249 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- 46 2.76 39 2.76 45 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 1.000 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 2.78 8 2.81 5 2.81 6 2.83
25 0.499 0.499 0.079- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
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 2.81
27 0.249 0.499 0.079- 43 2.75 20 2.76 34 2.76 22 2.76 33 2.76 28 2.77 31 2.77 25 2.78
26 2.78 16 2.81 14 2.81 12 2.81
28 1.000 0.749 0.079- 47 2.75 40 2.75 27 2.77 20 2.77 17 2.77 34 2.77 26 2.77 30 2.78
32 2.78 10 2.80 12 2.80 9 2.82
29 0.750 0.249 0.079- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.80 13 2.81 7 2.81
30 0.749 1.000 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 31 2.78 17 2.78
28 2.78 13 2.81 9 2.81 11 2.81
31 0.498 0.250 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.81 13 2.82
32 0.999 1.000 0.079- 47 2.75 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 4 2.81 9 2.81
33 0.332 0.333 0.157- 35 2.75 22 2.75 49 2.76 34 2.76 27 2.76 31 2.77 39 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.83
34 0.083 0.582 0.157- 35 2.75 20 2.76 33 2.76 27 2.76 28 2.77 36 2.77 43 2.77 40 2.78
47 2.78 53 2.78 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 20 2.77 36 2.77 39 2.77 44 2.78 46 2.78
24 2.78 58 2.78 57 2.79 51 2.80
36 0.833 0.582 0.156- 20 2.75 18 2.76 17 2.76 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 0.583 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.583 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 2.80
39 0.333 0.082 0.156- 22 2.76 21 2.76 23 2.76 45 2.77 38 2.77 46 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.80
40 0.833 0.833 0.156- 28 2.75 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 2.80
41 0.583 0.582 0.156- 18 2.76 19 2.76 25 2.76 43 2.77 36 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.156- 29 2.75 31 2.75 49 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 0.333 0.583 0.156- 27 2.75 25 2.75 26 2.75 45 2.77 49 2.77 41 2.77 34 2.77 47 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.833 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 36 2.77 42 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.333 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.79 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.75 23 2.76 32 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.082 0.833 0.156- 28 2.75 32 2.75 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.81 63 2.81
48 0.833 0.082 0.156- 42 2.76 29 2.76 30 2.76 32 2.76 47 2.76 40 2.77 44 2.77 46 2.77
37 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.415 0.233- 66 2.64 42 2.75 33 2.76 60 2.76 52 2.77 43 2.77 62 2.77 50 2.79
53 2.80 51 2.80
50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 39 2.79 49 2.79 51 2.79
33 2.80
51 0.166 0.415 0.237- 68 2.66 67 2.70 58 2.78 57 2.79 55 2.79 50 2.79 35 2.80 49 2.80
53 2.80 33 2.83 34 2.84
52 0.667 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 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 2.79 43 2.79 55 2.79 49 2.80
51 2.80
54 0.916 0.916 0.235- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.81
55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 36 2.79 51 2.79 34 2.79 53 2.79
40 2.79
56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.77 50 2.79 51 2.79 35 2.79 46 2.79 39 2.80
58 2.80
58 0.915 0.415 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 51 2.78 55 2.79 44 2.79 57 2.80
36 2.80
59 0.916 0.165 0.235- 58 2.77 54 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.667 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 0.417 0.915 0.235- 64 2.76 50 2.76 62 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.80
62 0.417 0.665 0.236- 64 2.76 61 2.76 53 2.77 49 2.77 60 2.77 63 2.77 41 2.81 45 2.81
43 2.81
63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 62 2.77 54 2.77 59 2.77 45 2.79 46 2.80
47 2.81
64 0.666 0.665 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.80
65 0.490 0.356 0.326- 69 0.99 66 1.58 67 2.33
66 0.405 0.518 0.316- 69 1.00 65 1.58 67 2.28 49 2.64
67 0.251 0.439 0.322- 70 1.01 68 1.58 66 2.28 65 2.33 51 2.70
68 0.087 0.529 0.320- 70 0.98 67 1.58 51 2.66
69 0.398 0.440 0.330- 65 0.99 66 1.00
70 0.164 0.434 0.315- 68 0.98 67 1.01
71 0.542 0.463 0.406-
72 0.292 0.591 0.424-
73 0.416 0.458 0.416-
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
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665631720 0.666180680 0.999365540
0.415825640 0.915987510 0.999336760
0.415801600 0.666197180 0.999333710
0.165702440 0.916184500 0.999165490
0.915740350 0.416036040 0.999526440
0.915606490 0.166093860 0.999256270
0.665827960 0.416006840 0.999215430
0.165697870 0.166152320 0.999538700
0.915555530 0.916365830 0.999201270
0.915601600 0.666222210 0.999423040
0.665746050 0.916112160 0.999230300
0.165685700 0.666232020 0.999349210
0.666005750 0.165968020 0.999238690
0.415876680 0.416020460 0.999363360
0.415860100 0.165972940 0.999482570
0.165709700 0.416047540 0.999435940
0.749258530 0.749064590 0.078704450
0.749323760 0.499447720 0.078682090
0.499266900 0.749273930 0.078867910
0.999904570 0.498895760 0.079281830
0.499017360 0.999268180 0.078707840
0.248732870 0.249959230 0.079279140
0.249394680 0.999459620 0.078630360
0.999949210 0.249985680 0.079086510
0.499225540 0.499476710 0.078523790
0.249274080 0.749452890 0.078546510
0.248854280 0.499054380 0.078932900
0.999507830 0.748608660 0.078677310
0.749580870 0.249150690 0.078662430
0.749181470 0.999569800 0.078635800
0.498368320 0.249618580 0.078739400
0.999082410 0.999745510 0.078527840
0.331542300 0.332602980 0.156524760
0.083091900 0.581912810 0.156630180
0.083649320 0.333160170 0.157411790
0.832679790 0.582305720 0.156243790
0.582975230 0.082568760 0.155991650
0.583091750 0.832362940 0.156073300
0.332908570 0.081973360 0.156228230
0.832998770 0.832597330 0.155852050
0.583122470 0.581862860 0.156106670
0.583548760 0.331648080 0.155651110
0.332855060 0.582882360 0.155757640
0.833381230 0.332018540 0.156014540
0.332567500 0.832517930 0.156024650
0.082587960 0.082748220 0.155989580
0.082171590 0.833043880 0.155656240
0.832920960 0.082440980 0.156220450
0.418289340 0.414922060 0.233145190
0.417977590 0.163166670 0.234971150
0.165854260 0.414871820 0.237169300
0.666899680 0.164869590 0.235485910
0.166402740 0.667330510 0.234460760
0.916339340 0.915563870 0.235157290
0.914519450 0.666951600 0.234951620
0.666648660 0.915056370 0.235147190
0.166756700 0.163213340 0.235251900
0.914517710 0.415333210 0.235263640
0.916373380 0.164993150 0.235291840
0.666698030 0.415103150 0.235259750
0.416813660 0.914521430 0.235210380
0.416846020 0.665263300 0.235525930
0.166611950 0.915103480 0.235040410
0.666058950 0.665322410 0.235280110
0.489727560 0.356017660 0.325777800
0.405437080 0.517914700 0.315972230
0.251414310 0.438786970 0.322041470
0.087121490 0.528828690 0.320194810
0.397931710 0.440364660 0.330411350
0.164387290 0.434380330 0.315041810
0.541794220 0.463074200 0.405504010
0.292447370 0.590708710 0.423846300
0.416404600 0.458198600 0.416053760
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
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 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)
0.66563172 0.66618068 0.99936554
0.41582564 0.91598751 0.99933676
0.41580160 0.66619718 0.99933371
0.16570244 0.91618450 0.99916549
0.91574035 0.41603604 0.99952644
0.91560649 0.16609386 0.99925627
0.66582796 0.41600684 0.99921543
0.16569787 0.16615232 0.99953870
0.91555553 0.91636583 0.99920127
0.91560160 0.66622221 0.99942304
0.66574605 0.91611216 0.99923030
0.16568570 0.66623202 0.99934921
0.66600575 0.16596802 0.99923869
0.41587668 0.41602046 0.99936336
0.41586010 0.16597294 0.99948257
0.16570970 0.41604754 0.99943594
0.74925853 0.74906459 0.07870445
0.74932376 0.49944772 0.07868209
0.49926690 0.74927393 0.07886791
0.99990457 0.49889576 0.07928183
0.49901736 0.99926818 0.07870784
0.24873287 0.24995923 0.07927914
0.24939468 0.99945962 0.07863036
0.99994921 0.24998568 0.07908651
0.49922554 0.49947671 0.07852379
0.24927408 0.74945289 0.07854651
0.24885428 0.49905438 0.07893290
0.99950783 0.74860866 0.07867731
0.74958087 0.24915069 0.07866243
0.74918147 0.99956980 0.07863580
0.49836832 0.24961858 0.07873940
0.99908241 0.99974551 0.07852784
0.33154230 0.33260298 0.15652476
0.08309190 0.58191281 0.15663018
0.08364932 0.33316017 0.15741179
0.83267979 0.58230572 0.15624379
0.58297523 0.08256876 0.15599165
0.58309175 0.83236294 0.15607330
0.33290857 0.08197336 0.15622823
0.83299877 0.83259733 0.15585205
0.58312247 0.58186286 0.15610667
0.58354876 0.33164808 0.15565111
0.33285506 0.58288236 0.15575764
0.83338123 0.33201854 0.15601454
0.33256750 0.83251793 0.15602465
0.08258796 0.08274822 0.15598958
0.08217159 0.83304388 0.15565624
0.83292096 0.08244098 0.15622045
0.41828934 0.41492206 0.23314519
0.41797759 0.16316667 0.23497115
0.16585426 0.41487182 0.23716930
0.66689968 0.16486959 0.23548591
0.16640274 0.66733051 0.23446076
0.91633934 0.91556387 0.23515729
0.91451945 0.66695160 0.23495162
0.66664866 0.91505637 0.23514719
0.16675670 0.16321334 0.23525190
0.91451771 0.41533321 0.23526364
0.91637338 0.16499315 0.23529184
0.66669803 0.41510315 0.23525975
0.41681366 0.91452143 0.23521038
0.41684602 0.66526330 0.23552593
0.16661195 0.91510348 0.23504041
0.66605895 0.66532241 0.23528011
0.48972756 0.35601766 0.32577780
0.40543708 0.51791470 0.31597223
0.25141431 0.43878697 0.32204147
0.08712149 0.52882869 0.32019481
0.39793171 0.44036466 0.33041135
0.16438729 0.43438033 0.31504181
0.54179422 0.46307420 0.40550401
0.29244737 0.59070871 0.42384630
0.41640460 0.45819860 0.41605376
position of ions in cartesian coordinates (Angst):
11.07273146 6.39635843 29.03397765
9.68794811 8.79488794 29.03314152
8.30298140 6.39651685 29.03305291
6.91594924 8.79677935 29.02816571
12.45899652 3.99458542 29.03865218
11.07197048 1.59475634 29.03080309
9.68808101 3.99430505 29.02961659
2.75813276 1.59531764 29.03900836
15.23050056 8.79852039 29.02920521
13.84435271 6.39675718 29.03564816
12.45948166 8.79608477 29.03004860
5.53016459 6.39685137 29.03350322
8.30397447 1.59354808 29.03029235
6.91697169 3.99443583 29.03391431
5.53066197 1.59359532 29.03737765
4.14354555 3.99469584 29.03602294
12.45935633 7.19217135 2.28655397
11.07634092 4.79546575 2.28590436
9.68888463 7.19418134 2.29130288
13.85144551 4.79016608 2.30332825
11.07194860 9.59451037 2.28665246
4.14331290 2.39999279 2.30325010
8.30546818 9.59634849 2.28440148
12.47211987 2.40024675 2.29765373
8.30368770 4.79574410 2.28130536
6.91823132 7.19589963 2.28196543
5.52550544 4.79168908 2.29319099
15.23131784 7.18779373 2.28576549
9.69168243 2.39222956 2.28533319
13.84716506 9.59740639 2.28455952
6.90910776 2.39672202 2.28756935
16.61876580 9.59909347 2.28142302
5.51954424 3.19349981 4.54742154
4.14703608 5.58725736 4.55048425
2.77426835 3.19884969 4.57319190
12.45982005 5.59102990 4.53925868
6.92110379 0.79278700 4.53193341
11.07884211 7.99196354 4.53430554
4.14533920 0.78707025 4.53880663
13.85083555 7.99421405 4.52787769
9.69054806 5.58677776 4.53527502
8.30822119 3.18433130 4.52203990
6.92150989 5.59656653 4.52513486
11.08014240 3.18788829 4.53259842
8.30216401 7.99345168 4.53289214
1.37435506 0.79451009 4.53187327
5.52896520 7.99850161 4.52218894
9.69151873 0.79156012 4.53858060
6.93763169 3.98388950 6.77342971
5.53858195 1.56665081 6.82647824
4.13863072 3.98340712 6.89033980
8.30779629 1.58300146 6.84143326
5.54420377 6.40739856 6.81165018
15.23474496 8.79082035 6.83188606
13.83639836 6.40376044 6.82591085
12.46363609 8.78594757 6.83159263
2.75357981 1.56709892 6.83463471
12.44154513 3.98783717 6.83497578
11.07437118 1.58418783 6.83579506
9.69271782 3.98562824 6.83486277
9.69077505 8.78081132 6.83342845
8.30938386 6.38755017 6.84259594
6.92004030 8.78639989 6.82849041
11.07271034 6.38811772 6.83545428
7.40312649 3.41831672 9.46463029
7.36607451 4.97277714 9.17975485
5.21979887 4.21302931 9.35608090
3.89744259 5.07756822 9.30243098
6.85296846 4.22817756 9.59924609
4.23051102 4.17071880 9.15272391
8.57384690 4.44622405 11.78086885
6.51689885 5.67171152 12.31375659
7.15663709 4.39941080 12.08736452
--------------------------------------------------------------------------------------------------------
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 4735 (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) : 0.4214322E+04 (-0.2538050E+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 249,
dipolmoment 0.000000 0.000000 -0.000268 electrons x Angstroem
Tr[quadrupol] -14402.774476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004805 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64739016
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399961.89711183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40833298
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00122972
eigenvalues EBANDS = 2459.47034518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4214.32240033 eV
energy without entropy = 4214.32117060 energy(sigma->0) = 4214.32199042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4320495E+04 (-0.3925708E+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 249,
dipolmoment 0.000000 0.000000 -0.000268 electrons x Angstroem
Tr[quadrupol] -14402.774476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004805 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64739016
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399961.89711183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40833298
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00416567
eigenvalues EBANDS = -1861.02782948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.17283839 eV
energy without entropy = -106.17700405 energy(sigma->0) = -106.17422694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3212251E+03 (-0.3004153E+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 249,
dipolmoment 0.000000 0.000000 -0.000268 electrons x Angstroem
Tr[quadrupol] -14402.774476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004805 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64739016
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399961.89711183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40833298
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01419893
eigenvalues EBANDS = -2182.26293326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.39790890 eV
energy without entropy = -427.41210783 energy(sigma->0) = -427.40264187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8470367E+01 (-0.8372975E+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 249,
dipolmoment 0.000000 0.000000 -0.000268 electrons x Angstroem
Tr[quadrupol] -14402.774476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004805 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64739016
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399961.89711183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40833298
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01463046
eigenvalues EBANDS = -2190.73373197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.86827607 eV
energy without entropy = -435.88290654 energy(sigma->0) = -435.87315290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.2853031E+00 (-0.2846845E+00)
number of electron 674.0000011 magnetization 69.8763071
augmentation part 188.3582934 magnetization 53.6305326
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000268 electrons x Angstroem
Tr[quadrupol] -14402.774476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99798E+01 rms(broyden)= 0.99794E+01
rms(prec ) = 0.10055E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64739016
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399961.89711183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40833298
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01463347
eigenvalues EBANDS = -2191.01903805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.15357916 eV
energy without entropy = -436.16821263 energy(sigma->0) = -436.15845698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4926448E+02 (-0.1102755E+02)
number of electron 674.0000011 magnetization 66.9477089
augmentation part 199.3281962 magnetization 49.7852833
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.705862 electrons x Angstroem
Tr[quadrupol] -14388.417872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014576 eV
added-field ion interaction 16.874437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70916E+01 rms(broyden)= 0.70910E+01
rms(prec ) = 0.74754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.51205557
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399100.32097299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32469886
PAW double counting = 52091.94596409 -50383.86426655
entropy T*S EENTRO = 0.00928715
eigenvalues EBANDS = -2935.33615177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.88909522 eV
energy without entropy = -386.89838236 energy(sigma->0) = -386.89219093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.2907755E+03 (-0.3031677E+02)
number of electron 674.0000010 magnetization 65.2549995
augmentation part 184.8257514 magnetization 45.2081981
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -5.310694 electrons x Angstroem
Tr[quadrupol] -14410.075224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.825089 eV
added-field ion interaction -126.958173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13025E+02 rms(broyden)= 0.13024E+02
rms(prec ) = 0.17002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
1.1518 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1225.86893365
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -400021.71749094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.00967942
PAW double counting = 56394.31656745 -54722.52854827
entropy T*S EENTRO = 0.00180037
eigenvalues EBANDS = -2114.45579649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.66456438 eV
energy without entropy = -677.66636475 energy(sigma->0) = -677.66516450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.1625125E+03 (-0.1160783E+02)
number of electron 674.0000011 magnetization 62.6487503
augmentation part 196.6763508 magnetization 49.9138103
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.292724 electrons x Angstroem
Tr[quadrupol] -14410.198701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.317182 eV
added-field ion interaction 118.013141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92614E+01 rms(broyden)= 0.92611E+01
rms(prec ) = 0.10963E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
1.4960 0.3695 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1471.34815442
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399679.76354038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.32284189
PAW double counting = 58559.21690806 -56913.68047505
entropy T*S EENTRO = -0.02027294
eigenvalues EBANDS = -2513.41595572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -515.15204930 eV
energy without entropy = -515.13177636 energy(sigma->0) = -515.14529165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) : 0.1225668E+03 (-0.6813360E+01)
number of electron 674.0000012 magnetization 60.4203556
augmentation part 202.1713115 magnetization 47.8570126
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.572456 electrons x Angstroem
Tr[quadrupol] -14386.480732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009587 eV
added-field ion interaction 17.101172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46120E+01 rms(broyden)= 0.46118E+01
rms(prec ) = 0.56264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
1.8002 0.5792 0.4099 0.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.74377991
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399044.77757396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.92049868
PAW double counting = 61175.99186512 -59558.78096035
entropy T*S EENTRO = -0.00408359
eigenvalues EBANDS = -2900.51909342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.58527719 eV
energy without entropy = -392.58119360 energy(sigma->0) = -392.58391599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.3115563E+01 (-0.3859523E+01)
number of electron 674.0000011 magnetization 58.7817263
augmentation part 200.7528122 magnetization 44.0338424
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.211619 electrons x Angstroem
Tr[quadrupol] -14397.187375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042947 eV
added-field ion interaction -43.425139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43129E+01 rms(broyden)= 0.43123E+01
rms(prec ) = 0.58677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
1.9744 0.6959 0.3522 0.3522 0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.18410926
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399381.80025757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.68744296
PAW double counting = 61578.97770474 -59954.67369252
entropy T*S EENTRO = -0.01179037
eigenvalues EBANDS = -2508.67352158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.46971468 eV
energy without entropy = -389.45792431 energy(sigma->0) = -389.46578455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) :-0.9898255E+01 (-0.2200427E+01)
number of electron 674.0000012 magnetization 56.8015662
augmentation part 200.3512221 magnetization 41.8277417
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.893974 electrons x Angstroem
Tr[quadrupol] -14407.039191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023380 eV
added-field ion interaction 34.707836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50603E+01 rms(broyden)= 0.50598E+01
rms(prec ) = 0.68662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
2.2890 0.7995 0.4051 0.4051 0.1421 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.33665117
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399560.80704114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54839945
PAW double counting = 62045.58824281 -60422.79654571
entropy T*S EENTRO = 0.00507498
eigenvalues EBANDS = -2418.08304195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.36796997 eV
energy without entropy = -399.37304495 energy(sigma->0) = -399.36966163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9926
total energy-change (2. order) : 0.2073105E+02 (-0.7636647E+00)
number of electron 674.0000012 magnetization 56.1805988
augmentation part 200.5808267 magnetization 41.8326955
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.070870 electrons x Angstroem
Tr[quadrupol] -14400.413109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033548 eV
added-field ion interaction 35.185553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30349E+01 rms(broyden)= 0.30348E+01
rms(prec ) = 0.37309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6413
2.0149 0.7366 0.7366 0.3286 0.3286 0.1378 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.80419975
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399451.19269535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.30174785
PAW double counting = 62874.69711861 -61261.44153409
entropy T*S EENTRO = 0.00670482
eigenvalues EBANDS = -2496.65275574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.63692374 eV
energy without entropy = -378.64362855 energy(sigma->0) = -378.63915868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9966
total energy-change (2. order) : 0.2601886E+01 (-0.2466877E+00)
number of electron 674.0000012 magnetization 55.5834233
augmentation part 200.9439832 magnetization 39.7657038
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.999721 electrons x Angstroem
Tr[quadrupol] -14398.278385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029239 eV
added-field ion interaction 23.899460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23641E+01 rms(broyden)= 0.23641E+01
rms(prec ) = 0.30719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5898
2.0087 0.6711 0.6711 0.3568 0.3568 0.3365 0.1396 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.52241603
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399402.47909375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.43297677
PAW double counting = 62277.45823981 -60658.42608992
entropy T*S EENTRO = -0.00186531
eigenvalues EBANDS = -2537.38191146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.03503742 eV
energy without entropy = -376.03317211 energy(sigma->0) = -376.03441565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.6298178E+00 (-0.1368777E+00)
number of electron 674.0000012 magnetization 54.3848659
augmentation part 200.9821783 magnetization 38.7290177
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.861145 electrons x Angstroem
Tr[quadrupol] -14396.369765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021695 eV
added-field ion interaction 18.017330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15259E+01 rms(broyden)= 0.15258E+01
rms(prec ) = 0.18264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5758
2.0510 0.6330 0.6330 0.5646 0.3639 0.3639 0.1387 0.1966 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.64783046
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399365.30045425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.46348421
PAW double counting = 62194.25717764 -60574.13557317
entropy T*S EENTRO = -0.01343878
eigenvalues EBANDS = -2567.16453612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.40521960 eV
energy without entropy = -375.39178082 energy(sigma->0) = -375.40074001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.2897419E+01 (-0.1123539E+00)
number of electron 674.0000012 magnetization 52.3336838
augmentation part 201.0092422 magnetization 36.3317929
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.718234 electrons x Angstroem
Tr[quadrupol] -14394.274031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015091 eV
added-field ion interaction 19.313131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.12745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.0445 0.6967 0.6967 0.6935 0.6935 0.3474 0.3474 0.1388 0.1893 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.95023422
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399330.04315973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34045972
PAW double counting = 62318.43005378 -60699.47499212
entropy T*S EENTRO = -0.00738600
eigenvalues EBANDS = -2602.33813905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.30263877 eV
energy without entropy = -378.29525276 energy(sigma->0) = -378.30017676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.5873131E+01 (-0.1241741E+00)
number of electron 674.0000012 magnetization 50.2645849
augmentation part 200.8070627 magnetization 35.3352831
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.609563 electrons x Angstroem
Tr[quadrupol] -14394.635134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010870 eV
added-field ion interaction 14.572301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16947E+01 rms(broyden)= 0.16946E+01
rms(prec ) = 0.21108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
1.7727 1.0718 0.9717 0.7291 0.7291 0.3405 0.3405 0.3383 0.1389 0.1842
0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.21362563
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399362.81261077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.49812836
PAW double counting = 62371.32072372 -60752.42437815
entropy T*S EENTRO = -0.01937283
eigenvalues EBANDS = -2567.79217594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17576956 eV
energy without entropy = -384.15639673 energy(sigma->0) = -384.16931195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.2465410E+01 (-0.1031877E+00)
number of electron 674.0000012 magnetization 48.3509468
augmentation part 200.4536143 magnetization 32.9897590
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.398778 electrons x Angstroem
Tr[quadrupol] -14397.116607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004652 eV
added-field ion interaction 11.912850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14968E+01 rms(broyden)= 0.14968E+01
rms(prec ) = 0.19563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
1.6944 1.6944 0.7190 0.7190 0.8029 0.6215 0.3429 0.3429 0.1388 0.2446
0.1902 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.56039292
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399440.94632042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37553483
PAW double counting = 62227.86245487 -60606.57380197
entropy T*S EENTRO = -0.00782103
eigenvalues EBANDS = -2490.75190906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.64117944 eV
energy without entropy = -386.63335841 energy(sigma->0) = -386.63857243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10708
total energy-change (2. order) :-0.2261809E+01 (-0.8266847E-01)
number of electron 674.0000012 magnetization 44.9615235
augmentation part 200.2324436 magnetization 29.6918761
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.296660 electrons x Angstroem
Tr[quadrupol] -14399.379927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002575 eV
added-field ion interaction 7.977107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11441E+01 rms(broyden)= 0.11440E+01
rms(prec ) = 0.14758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
1.9616 1.9616 1.0104 0.7058 0.7058 0.6849 0.3468 0.3468 0.3208 0.1389
0.2319 0.1939 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.62672731
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399500.72015290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.40712133
PAW double counting = 62214.56641097 -60592.67749122
entropy T*S EENTRO = -0.01278560
eigenvalues EBANDS = -2427.93310840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90298809 eV
energy without entropy = -388.89020249 energy(sigma->0) = -388.89872622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.4717373E+01 (-0.1543233E+00)
number of electron 674.0000012 magnetization 42.2304666
augmentation part 200.1577002 magnetization 27.9881030
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.204447 electrons x Angstroem
Tr[quadrupol] -14401.895035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001223 eV
added-field ion interaction 5.497537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71017E+00 rms(broyden)= 0.71014E+00
rms(prec ) = 0.83591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6945
2.1322 2.1322 1.0984 0.7171 0.7171 0.6798 0.4687 0.3493 0.3493 0.3372
0.1389 0.2249 0.1943 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.14850881
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399554.33866313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.67693850
PAW double counting = 62206.11171543 -60584.44191814
entropy T*S EENTRO = -0.01611389
eigenvalues EBANDS = -2372.60111885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.62036085 eV
energy without entropy = -393.60424696 energy(sigma->0) = -393.61498955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.3436017E+01 (-0.8090287E-01)
number of electron 674.0000012 magnetization 39.8264306
augmentation part 200.3011373 magnetization 26.6754055
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.226861 electrons x Angstroem
Tr[quadrupol] -14402.448773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001506 eV
added-field ion interaction 10.838307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65434E+00 rms(broyden)= 0.65433E+00
rms(prec ) = 0.73828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
2.1894 2.1894 1.0565 0.7475 0.7475 0.8035 0.4455 0.4455 0.3454 0.3454
0.2930 0.1389 0.2254 0.1938 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.48899610
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399550.02145594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.15576034
PAW double counting = 62187.54058693 -60566.58120325
entropy T*S EENTRO = -0.02240702
eigenvalues EBANDS = -2382.45694510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.05637752 eV
energy without entropy = -397.03397050 energy(sigma->0) = -397.04890851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11178
total energy-change (2. order) :-0.2263631E+01 (-0.6796656E-01)
number of electron 674.0000012 magnetization 37.0580070
augmentation part 200.4017320 magnetization 24.8681790
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.227811 electrons x Angstroem
Tr[quadrupol] -14402.506718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001518 eV
added-field ion interaction 11.563368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66716E+00 rms(broyden)= 0.66716E+00
rms(prec ) = 0.77108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
2.3582 2.1940 0.9594 0.9594 0.7942 0.7942 0.5982 0.5982 0.3455 0.3455
0.3362 0.1389 0.2573 0.2246 0.1832 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.21404470
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399540.57322926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.76623585
PAW double counting = 62142.08531907 -60521.28652567
entropy T*S EENTRO = -0.02271931
eigenvalues EBANDS = -2393.34342480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.32000900 eV
energy without entropy = -399.29728969 energy(sigma->0) = -399.31243589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.2483718E+01 (-0.7803309E-01)
number of electron 674.0000012 magnetization 32.5475502
augmentation part 200.4017900 magnetization 21.5535779
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.212573 electrons x Angstroem
Tr[quadrupol] -14402.847451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001322 eV
added-field ion interaction 11.424153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72217E+00 rms(broyden)= 0.72216E+00
rms(prec ) = 0.84716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
2.9111 2.2479 1.1622 1.1622 0.7330 0.7330 0.7462 0.7462 0.3468 0.3468
0.4109 0.2935 0.1389 0.2292 0.1826 0.1951 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.07502589
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399540.67968815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.19779372
PAW double counting = 62083.26285570 -60462.21792430
entropy T*S EENTRO = -0.01780830
eigenvalues EBANDS = -2394.26427224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.80372726 eV
energy without entropy = -401.78591897 energy(sigma->0) = -401.79779116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12403
total energy-change (2. order) :-0.3323044E+01 (-0.1493541E+00)
number of electron 674.0000012 magnetization 27.3465423
augmentation part 200.3014986 magnetization 17.8647160
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.140606 electrons x Angstroem
Tr[quadrupol] -14403.513809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000578 eV
added-field ion interaction 6.717472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78118E+00 rms(broyden)= 0.78117E+00
rms(prec ) = 0.96390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8708
4.8989 2.1895 1.3898 1.3898 0.7307 0.7307 0.7183 0.6694 0.6694 0.3469
0.3469 0.3591 0.2969 0.1389 0.2248 0.1831 0.1935 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.36908854
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399552.98493217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.10393597
PAW double counting = 61977.50222084 -60355.72966926
entropy T*S EENTRO = -0.01343321
eigenvalues EBANDS = -2379.21427241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.12677128 eV
energy without entropy = -405.11333807 energy(sigma->0) = -405.12229354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12691
total energy-change (2. order) :-0.2812596E+01 (-0.1563538E+00)
number of electron 674.0000012 magnetization 22.1639903
augmentation part 200.1374117 magnetization 14.9862021
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.040422 electrons x Angstroem
Tr[quadrupol] -14405.330027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 1.810569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73683E+00 rms(broyden)= 0.73682E+00
rms(prec ) = 0.87183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9368
6.3815 2.2536 1.4890 1.4890 0.7406 0.7406 0.7724 0.6835 0.6835 0.3467
0.3467 0.3800 0.3103 0.1389 0.2494 0.2255 0.1829 0.1921 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46271617
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399583.76878040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.05264566
PAW double counting = 61884.57966079 -60262.42905866
entropy T*S EENTRO = -0.02263885
eigenvalues EBANDS = -2344.65420222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.93936710 eV
energy without entropy = -407.91672825 energy(sigma->0) = -407.93182082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12176
total energy-change (2. order) :-0.2379381E+01 (-0.1027076E+00)
number of electron 674.0000012 magnetization 21.7116853
augmentation part 200.0243967 magnetization 16.9711888
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.096365 electrons x Angstroem
Tr[quadrupol] -14407.565971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction -3.453777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60358E+00 rms(broyden)= 0.60357E+00
rms(prec ) = 0.65239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8936
6.4134 2.2601 1.4945 1.4945 0.7409 0.7409 0.7626 0.6879 0.6879 0.3467
0.3467 0.3788 0.3103 0.1389 0.2469 0.2256 0.1828 0.1918 0.1918 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.19814681
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399617.50266811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96416985
PAW double counting = 61781.58316043 -60159.00571591
entropy T*S EENTRO = -0.02461919
eigenvalues EBANDS = -2306.37151191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31874762 eV
energy without entropy = -410.29412843 energy(sigma->0) = -410.31054122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10715
total energy-change (2. order) :-0.7959807E+00 (-0.3550723E-02)
number of electron 674.0000012 magnetization 21.2537600
augmentation part 200.0112748 magnetization 16.7213496
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.132205 electrons x Angstroem
Tr[quadrupol] -14407.655005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction -10.260581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59779E+00 rms(broyden)= 0.59779E+00
rms(prec ) = 0.64899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
6.4908 2.2681 1.5001 1.5001 0.7411 0.7411 0.7664 0.6884 0.6884 0.3467
0.3467 0.3763 0.3077 0.1389 0.2432 0.2255 0.1829 0.1923 0.1916 0.1888
0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.39110270
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399620.67229011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.19391709
PAW double counting = 61772.37749345 -60149.75699327
entropy T*S EENTRO = -0.02324024
eigenvalues EBANDS = -2296.46500838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11472835 eV
energy without entropy = -411.09148811 energy(sigma->0) = -411.10698160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.1883473E+00 (-0.1514578E-02)
number of electron 674.0000012 magnetization 19.2879472
augmentation part 200.0067877 magnetization 14.9847582
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.143614 electrons x Angstroem
Tr[quadrupol] -14407.858661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000603 eV
added-field ion interaction -8.575108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59253E+00 rms(broyden)= 0.59253E+00
rms(prec ) = 0.63577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
6.6441 2.2806 1.5080 1.5080 0.7404 0.7404 0.7743 0.6865 0.6865 0.3843
0.3843 0.3468 0.3468 0.3772 0.3068 0.1389 0.2482 0.2254 0.1829 0.1922
0.1922 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.07648312
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399623.33067015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.01308517
PAW double counting = 61763.84997414 -60141.19693071
entropy T*S EENTRO = -0.02189441
eigenvalues EBANDS = -2295.53341319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30307561 eV
energy without entropy = -411.28118120 energy(sigma->0) = -411.29577747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12149
total energy-change (2. order) :-0.7475044E+00 (-0.7138637E-02)
number of electron 674.0000012 magnetization 17.4422682
augmentation part 200.0006815 magnetization 14.0183527
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.171772 electrons x Angstroem
Tr[quadrupol] -14408.655324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000863 eV
added-field ion interaction -7.181409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56514E+00 rms(broyden)= 0.56514E+00
rms(prec ) = 0.58385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
6.6823 2.2822 1.5109 1.5109 0.7399 0.7399 0.7715 0.6870 0.6870 0.4549
0.4549 0.3468 0.3468 0.3779 0.3072 0.1389 0.2481 0.2254 0.1829 0.1921
0.1919 0.1292 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.46992241
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399631.19727589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29025496
PAW double counting = 61727.78753944 -60105.02165285
entropy T*S EENTRO = -0.01340433
eigenvalues EBANDS = -2289.20625416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.05058001 eV
energy without entropy = -412.03717568 energy(sigma->0) = -412.04611190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11633
total energy-change (2. order) :-0.8664691E+00 (-0.5045804E-02)
number of electron 674.0000012 magnetization 14.4284697
augmentation part 199.9869579 magnetization 11.6982787
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.205616 electrons x Angstroem
Tr[quadrupol] -14409.257157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction -7.369398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54840E+00 rms(broyden)= 0.54840E+00
rms(prec ) = 0.56647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
7.5742 2.1960 1.4203 1.4203 1.5044 1.5044 0.7429 0.7429 0.7816 0.6735
0.6735 0.4578 0.4578 0.3469 0.3469 0.3496 0.3048 0.1389 0.2464 0.2253
0.1830 0.1930 0.1930 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28156009
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399637.26036137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47319599
PAW double counting = 61705.76822528 -60082.94111064
entropy T*S EENTRO = -0.00306640
eigenvalues EBANDS = -2283.07578248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91704912 eV
energy without entropy = -412.91398272 energy(sigma->0) = -412.91602698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12617
total energy-change (2. order) :-0.8428287E+00 (-0.9395834E-02)
number of electron 674.0000012 magnetization 8.1734368
augmentation part 199.9747156 magnetization 6.1306819
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.275835 electrons x Angstroem
Tr[quadrupol] -14409.984399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002226 eV
added-field ion interaction -9.063102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51855E+00 rms(broyden)= 0.51855E+00
rms(prec ) = 0.56236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
10.7740 2.2603 2.2603 1.9628 1.2362 1.2362 0.7458 0.7458 0.8437 0.7288
0.7288 0.5240 0.5240 0.3468 0.3468 0.3536 0.3025 0.1389 0.2654 0.2409
0.2252 0.1830 0.1931 0.1931 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.58686707
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399642.76585634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71610892
PAW double counting = 61698.06799013 -60075.33886041
entropy T*S EENTRO = 0.01220477
eigenvalues EBANDS = -2275.87862234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75987780 eV
energy without entropy = -413.77208257 energy(sigma->0) = -413.76394605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14288
total energy-change (2. order) :-0.8089013E+00 (-0.2176210E-01)
number of electron 674.0000012 magnetization 4.6141415
augmentation part 200.0076147 magnetization 3.4358920
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.384837 electrons x Angstroem
Tr[quadrupol] -14411.427129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004333 eV
added-field ion interaction -11.496361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46315E+00 rms(broyden)= 0.46314E+00
rms(prec ) = 0.51921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
13.3419 2.3239 2.3239 1.8544 1.1319 1.1319 0.7469 0.7469 0.8350 0.8129
0.8129 0.5403 0.5403 0.3468 0.3468 0.3912 0.3201 0.3075 0.1389 0.2466
0.2255 0.1830 0.1931 0.1931 0.1966 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.15150091
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399647.58540455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87653050
PAW double counting = 61692.71778953 -60070.44331189
entropy T*S EENTRO = 0.00455817
eigenvalues EBANDS = -2268.13073213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56877905 eV
energy without entropy = -414.57333722 energy(sigma->0) = -414.57029844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13593
total energy-change (2. order) :-0.3551796E+00 (-0.1067099E-01)
number of electron 674.0000012 magnetization 3.8180371
augmentation part 200.0389762 magnetization 3.4119028
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.424132 electrons x Angstroem
Tr[quadrupol] -14412.585732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005263 eV
added-field ion interaction -12.670261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31434E+00 rms(broyden)= 0.31433E+00
rms(prec ) = 0.34280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
15.0753 2.2286 2.2286 1.9128 1.2437 1.2437 0.9343 0.9343 0.7477 0.7477
0.6347 0.6347 0.5706 0.5373 0.3468 0.3468 0.3628 0.3013 0.3013 0.1389
0.2429 0.2254 0.1830 0.1931 0.1931 0.1642 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.97667142
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399653.38756230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35943943
PAW double counting = 61690.22022514 -60068.27315335
entropy T*S EENTRO = 0.00743203
eigenvalues EBANDS = -2260.66730148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92395869 eV
energy without entropy = -414.93139072 energy(sigma->0) = -414.92643604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12251
total energy-change (2. order) :-0.6276509E+00 (-0.6785171E-02)
number of electron 674.0000012 magnetization 2.6380795
augmentation part 200.0017815 magnetization 2.2609318
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.457872 electrons x Angstroem
Tr[quadrupol] -14412.941062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006133 eV
added-field ion interaction -10.945947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32637E+00 rms(broyden)= 0.32637E+00
rms(prec ) = 0.40258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
17.4409 2.2220 2.2220 1.9621 1.4320 1.4320 0.9830 0.9830 0.7465 0.7465
0.6926 0.6926 0.5819 0.5819 0.5269 0.3468 0.3468 0.3595 0.3023 0.2963
0.1389 0.2423 0.2254 0.1830 0.1931 0.1931 0.1640 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.70011504
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399650.98312924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73958427
PAW double counting = 61689.09873876 -60067.01702433
entropy T*S EENTRO = 0.00518200
eigenvalues EBANDS = -2264.93536653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55160962 eV
energy without entropy = -415.55679162 energy(sigma->0) = -415.55333695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12012
total energy-change (2. order) :-0.1313208E+00 (-0.5550372E-02)
number of electron 674.0000012 magnetization 1.6471953
augmentation part 200.0144047 magnetization 1.4696528
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.498040 electrons x Angstroem
Tr[quadrupol] -14412.814217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007256 eV
added-field ion interaction -11.906213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32843E+00 rms(broyden)= 0.32843E+00
rms(prec ) = 0.39286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
19.4951 2.1784 2.1784 1.9358 1.5438 1.5438 1.0519 1.0519 0.7467 0.7467
0.7872 0.7872 0.6393 0.5412 0.5412 0.3468 0.3468 0.3675 0.3212 0.3032
0.1389 0.2741 0.2413 0.2254 0.1830 0.1931 0.1931 0.1639 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.73872590
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399637.50203317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50339868
PAW double counting = 61692.26644405 -60070.21754217
entropy T*S EENTRO = 0.00563724
eigenvalues EBANDS = -2277.31785139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68293046 eV
energy without entropy = -415.68856770 energy(sigma->0) = -415.68480954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11679
total energy-change (2. order) :-0.4155962E+00 (-0.4316875E-02)
number of electron 674.0000012 magnetization 1.6715313
augmentation part 200.0533085 magnetization 1.6701997
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.502623 electrons x Angstroem
Tr[quadrupol] -14411.732070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007391 eV
added-field ion interaction -28.511742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29558E+00 rms(broyden)= 0.29558E+00
rms(prec ) = 0.35247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
20.3937 2.1922 2.1922 1.8211 1.5027 1.5027 1.2518 1.2518 0.7473 0.7473
0.8168 0.8168 0.6596 0.5427 0.5427 0.3468 0.3468 0.4233 0.3624 0.2955
0.2955 0.1389 0.2429 0.2256 0.2177 0.1830 0.1931 0.1931 0.1701 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.13306263
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399617.52507482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90715002
PAW double counting = 61704.07903712 -60082.21758157
entropy T*S EENTRO = 0.00543744
eigenvalues EBANDS = -2280.32084787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09852663 eV
energy without entropy = -416.10396407 energy(sigma->0) = -416.10033911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10844
total energy-change (2. order) :-0.3888025E+00 (-0.1958752E-02)
number of electron 674.0000012 magnetization 2.0900351
augmentation part 200.0722501 magnetization 2.0510469
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.477850 electrons x Angstroem
Tr[quadrupol] -14411.580061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006680 eV
added-field ion interaction -18.552153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23478E+00 rms(broyden)= 0.23478E+00
rms(prec ) = 0.28153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
21.0562 2.2427 2.2427 1.9746 1.9746 1.4273 1.2358 1.2358 0.7474 0.7474
0.8331 0.8331 0.6348 0.5838 0.5838 0.4864 0.3468 0.3468 0.3712 0.3054
0.3054 0.2784 0.1389 0.2414 0.2254 0.1931 0.1931 0.1830 0.1639 0.1692
0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.09336153
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399601.33750313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40679405
PAW double counting = 61720.60596365 -60098.87807413
entropy T*S EENTRO = 0.00589695
eigenvalues EBANDS = -2306.22405847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48732914 eV
energy without entropy = -416.49322609 energy(sigma->0) = -416.48929479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.3865673E+00 (-0.1676259E-02)
number of electron 674.0000012 magnetization 2.3739155
augmentation part 200.0871909 magnetization 2.2109429
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.426183 electrons x Angstroem
Tr[quadrupol] -14410.885071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005314 eV
added-field ion interaction -12.731527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17959E+00 rms(broyden)= 0.17959E+00
rms(prec ) = 0.21638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
21.4992 2.2014 2.2014 2.1846 2.1846 1.2590 1.2590 1.3293 0.7472 0.7472
0.8520 0.8520 0.6388 0.6388 0.5675 0.4671 0.4671 0.3468 0.3468 0.3591
0.2982 0.2982 0.1389 0.2620 0.2420 0.2254 0.1830 0.1931 0.1931 0.1707
0.1649 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.91535479
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399580.01677920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92015597
PAW double counting = 61746.81388568 -60125.24052770
entropy T*S EENTRO = 0.00314196
eigenvalues EBANDS = -2333.10941835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87389644 eV
energy without entropy = -416.87703840 energy(sigma->0) = -416.87494376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10559
total energy-change (2. order) :-0.1624171E+00 (-0.9222125E-03)
number of electron 674.0000012 magnetization 2.2100528
augmentation part 200.0952489 magnetization 1.9646421
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.375141 electrons x Angstroem
Tr[quadrupol] -14409.723896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004117 eV
added-field ion interaction -20.160914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15363E+00 rms(broyden)= 0.15363E+00
rms(prec ) = 0.18579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
22.0088 2.2795 2.2795 2.1124 2.1124 1.3028 1.3028 1.3234 0.8910 0.8910
0.7469 0.7469 0.7073 0.7073 0.5601 0.4961 0.4961 0.3468 0.3468 0.3577
0.3354 0.2994 0.2994 0.1389 0.2577 0.2410 0.2254 0.1830 0.1931 0.1931
0.1706 0.1643 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.48716440
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399561.66162988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68357985
PAW double counting = 61764.26854916 -60142.78784185
entropy T*S EENTRO = 0.00284727
eigenvalues EBANDS = -2343.86927288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03631352 eV
energy without entropy = -417.03916079 energy(sigma->0) = -417.03726261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.7205328E-01 (-0.5805490E-03)
number of electron 674.0000012 magnetization 1.8706764
augmentation part 200.1129290 magnetization 1.6386476
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.329145 electrons x Angstroem
Tr[quadrupol] -14408.898004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003169 eV
added-field ion interaction -21.617138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13926E+00 rms(broyden)= 0.13925E+00
rms(prec ) = 0.17081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
22.3863 2.3929 2.3929 1.9794 1.9794 1.3514 1.3514 1.3628 0.9697 0.9697
0.7467 0.7467 0.7715 0.7715 0.5274 0.5274 0.5429 0.4686 0.3468 0.3468
0.3684 0.3071 0.3071 0.1389 0.2768 0.2418 0.2254 0.2354 0.1931 0.1931
0.1830 0.1706 0.1642 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.03188811
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399542.88827338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53220758
PAW double counting = 61767.82358428 -60146.37012128
entropy T*S EENTRO = 0.00242634
eigenvalues EBANDS = -2361.08036886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10836680 eV
energy without entropy = -417.11079315 energy(sigma->0) = -417.10917559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.2479406E-01 (-0.5465409E-03)
number of electron 674.0000012 magnetization 1.5851548
augmentation part 200.1305822 magnetization 1.3989205
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.307089 electrons x Angstroem
Tr[quadrupol] -14408.634236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002759 eV
added-field ion interaction -11.922475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11662E+00 rms(broyden)= 0.11662E+00
rms(prec ) = 0.13894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
22.5641 2.4893 2.4893 1.9360 1.9360 1.5195 1.3677 1.3677 1.0202 1.0202
0.7469 0.7469 0.8340 0.8340 0.5715 0.5715 0.5288 0.5288 0.3468 0.3468
0.3679 0.3293 0.2968 0.2931 0.1389 0.2511 0.2418 0.2254 0.1931 0.1931
0.1830 0.1869 0.1706 0.1641 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.72696152
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399523.23313166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42259069
PAW double counting = 61769.40597594 -60147.97141511
entropy T*S EENTRO = 0.00163494
eigenvalues EBANDS = -2390.32606758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13316086 eV
energy without entropy = -417.13479580 energy(sigma->0) = -417.13370584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11081
total energy-change (2. order) :-0.6644117E-01 (-0.5072230E-03)
number of electron 674.0000012 magnetization 1.4181169
augmentation part 200.1443291 magnetization 1.2710358
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.261748 electrons x Angstroem
Tr[quadrupol] -14407.717093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002004 eV
added-field ion interaction -13.285984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10069E+00 rms(broyden)= 0.10069E+00
rms(prec ) = 0.12142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
22.5971 2.5073 2.5073 1.9403 1.9403 1.7627 1.4061 1.4061 1.0231 1.0231
0.7471 0.7471 0.8708 0.8708 0.6055 0.6055 0.5332 0.5332 0.3468 0.3468
0.4041 0.3652 0.3018 0.3018 0.1389 0.2803 0.2438 0.2438 0.2254 0.1931
0.1931 0.1830 0.1722 0.1701 0.1641 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.36420684
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399502.84646529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27823924
PAW double counting = 61771.75166149 -60150.32283377
entropy T*S EENTRO = 0.00170887
eigenvalues EBANDS = -2409.26640983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19960203 eV
energy without entropy = -417.20131090 energy(sigma->0) = -417.20017166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) :-0.5658834E-01 (-0.5625950E-03)
number of electron 674.0000012 magnetization 1.1399277
augmentation part 200.1549743 magnetization 0.9981864
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.210837 electrons x Angstroem
Tr[quadrupol] -14406.792182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001300 eV
added-field ion interaction -10.701790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80247E-01 rms(broyden)= 0.80246E-01
rms(prec ) = 0.95945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
22.8217 3.5044 2.0216 2.0216 2.0129 2.0129 1.4409 1.4409 1.1240 1.1240
0.9179 0.9179 0.7471 0.7471 0.7057 0.7057 0.5692 0.5393 0.5393 0.3468
0.3468 0.3726 0.3519 0.3018 0.3018 0.1389 0.2757 0.2254 0.2439 0.2410
0.1931 0.1931 0.1830 0.1708 0.1641 0.1625 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.94910417
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399478.72582930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14630953
PAW double counting = 61776.15806338 -60154.72141616
entropy T*S EENTRO = 0.00109468
eigenvalues EBANDS = -2435.90380707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25619037 eV
energy without entropy = -417.25728505 energy(sigma->0) = -417.25655526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12238
total energy-change (2. order) :-0.1079411E+00 (-0.9775815E-03)
number of electron 674.0000012 magnetization 0.8530527
augmentation part 200.1738884 magnetization 0.7274975
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.139800 electrons x Angstroem
Tr[quadrupol] -14405.410323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000572 eV
added-field ion interaction -7.096041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54276E-01 rms(broyden)= 0.54274E-01
rms(prec ) = 0.60825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
23.0344 4.1278 2.0724 2.0724 1.9809 1.9809 1.4464 1.4464 1.1757 1.1757
0.9505 0.9505 0.7471 0.7471 0.7559 0.7559 0.5827 0.5459 0.5459 0.3468
0.3468 0.4228 0.3651 0.3397 0.2987 0.2987 0.1389 0.2725 0.2254 0.2428
0.2409 0.1931 0.1931 0.1830 0.1708 0.1641 0.1624 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.55558242
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399443.88549282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94498874
PAW double counting = 61782.07754580 -60160.64845276
entropy T*S EENTRO = 0.00103786
eigenvalues EBANDS = -2474.24963112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36413147 eV
energy without entropy = -417.36516933 energy(sigma->0) = -417.36447742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11882
total energy-change (2. order) :-0.1056739E+00 (-0.7313420E-03)
number of electron 674.0000012 magnetization 0.8665462
augmentation part 200.1925863 magnetization 0.7657084
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.082916 electrons x Angstroem
Tr[quadrupol] -14404.223477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -3.961334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34215E-01 rms(broyden)= 0.34212E-01
rms(prec ) = 0.35143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
23.0543 4.6455 2.0228 2.0228 1.9184 1.8503 1.8503 1.3847 1.3847 1.2633
0.7471 0.7471 0.9272 0.9272 0.8459 0.8459 0.5730 0.5730 0.5662 0.5662
0.3468 0.3468 0.3731 0.3669 0.1389 0.3057 0.3057 0.2924 0.2693 0.2254
0.2433 0.2405 0.1931 0.1931 0.1830 0.1708 0.1641 0.1624 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69065938
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399414.13058093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76945725
PAW double counting = 61786.86944516 -60165.46832070
entropy T*S EENTRO = 0.00086267
eigenvalues EBANDS = -2507.04161861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46980535 eV
energy without entropy = -417.47066802 energy(sigma->0) = -417.47009291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) :-0.5650906E-01 (-0.4409334E-03)
number of electron 674.0000012 magnetization 0.8009014
augmentation part 200.2036077 magnetization 0.6674939
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.038406 electrons x Angstroem
Tr[quadrupol] -14403.270969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -1.720273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40665E-01 rms(broyden)= 0.40663E-01
rms(prec ) = 0.46192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
23.0773 5.3707 2.3856 2.0255 2.0255 1.9953 1.9953 1.3380 1.3380 1.2811
0.9279 0.9279 0.7471 0.7471 0.8614 0.8614 0.6156 0.6156 0.5723 0.5723
0.4759 0.3468 0.3468 0.3750 0.3539 0.1389 0.3022 0.3022 0.2870 0.2661
0.2254 0.2434 0.2403 0.1931 0.1931 0.1830 0.1708 0.1641 0.1624 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93187916
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399392.68006555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68421628
PAW double counting = 61794.14202715 -60172.79502843
entropy T*S EENTRO = 0.00076488
eigenvalues EBANDS = -2530.65039830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52631441 eV
energy without entropy = -417.52707929 energy(sigma->0) = -417.52656937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11228
total energy-change (2. order) :-0.2924098E-01 (-0.3416446E-03)
number of electron 674.0000012 magnetization 0.4780968
augmentation part 200.2104359 magnetization 0.3345311
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.002593 electrons x Angstroem
Tr[quadrupol] -14402.484685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.108428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45866E-01 rms(broyden)= 0.45865E-01
rms(prec ) = 0.52852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
23.2617 7.2925 2.5774 2.0413 2.0413 2.1144 2.1144 1.3610 1.3610 1.4054
0.9821 0.9821 0.7471 0.7471 0.9054 0.8197 0.8197 0.5644 0.5644 0.5840
0.5840 0.3468 0.3468 0.3830 0.3605 0.1389 0.3233 0.3045 0.2981 0.2744
0.2583 0.2254 0.2424 0.2406 0.1931 0.1931 0.1830 0.1708 0.1641 0.1624
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54376690
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399375.89335747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63988853
PAW double counting = 61801.08288646 -60179.80388517
entropy T*S EENTRO = 0.00071790
eigenvalues EBANDS = -2548.96586295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55555539 eV
energy without entropy = -417.55627329 energy(sigma->0) = -417.55579469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11732
total energy-change (2. order) :-0.1351166E+00 (-0.4724556E-03)
number of electron 674.0000012 magnetization 0.0794756
augmentation part 200.2146046 magnetization -0.0140321
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.025623 electrons x Angstroem
Tr[quadrupol] -14401.759894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.994806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42451E-01 rms(broyden)= 0.42450E-01
rms(prec ) = 0.48896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
23.6836 8.6805 2.5693 2.2691 2.2691 2.0286 2.0286 1.3875 1.3875 1.3435
1.0159 1.0159 1.0110 0.7471 0.7471 0.8522 0.8522 0.5808 0.5808 0.5694
0.5694 0.4798 0.3468 0.3468 0.3756 0.3614 0.1389 0.3166 0.2977 0.2977
0.2706 0.2254 0.2471 0.2438 0.2404 0.1931 0.1931 0.1830 0.1708 0.1641
0.1624 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64698224
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399360.58465599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49153094
PAW double counting = 61805.56060203 -60184.34784052
entropy T*S EENTRO = 0.00051795
eigenvalues EBANDS = -2565.29809904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69067198 eV
energy without entropy = -417.69118993 energy(sigma->0) = -417.69084463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.6818015E-01 (-0.3132033E-03)
number of electron 674.0000012 magnetization -0.1524854
augmentation part 200.2147504 magnetization -0.1613046
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.025489 electrons x Angstroem
Tr[quadrupol] -14401.551192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.913530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33586E-01 rms(broyden)= 0.33585E-01
rms(prec ) = 0.38448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
24.0293 9.4471 2.5195 2.4377 2.4377 2.0241 2.0241 1.4007 1.4007 1.1437
1.1437 1.1085 1.1085 0.7471 0.7471 0.8968 0.8968 0.6540 0.6540 0.5446
0.5446 0.5552 0.3468 0.3468 0.3945 0.3680 0.3504 0.1389 0.3024 0.3024
0.2944 0.2696 0.2254 0.2485 0.2404 0.2421 0.1931 0.1931 0.1830 0.1708
0.1641 0.1624 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56570551
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399356.40766610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42014992
PAW double counting = 61805.33059221 -60184.14784309
entropy T*S EENTRO = 0.00044903
eigenvalues EBANDS = -2569.36053000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75885212 eV
energy without entropy = -417.75930115 energy(sigma->0) = -417.75900180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.2492675E-01 (-0.2086198E-03)
number of electron 674.0000012 magnetization -0.1663901
augmentation part 200.2092826 magnetization -0.1166038
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.010133 electrons x Angstroem
Tr[quadrupol] -14401.642293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.363163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28083E-01 rms(broyden)= 0.28082E-01
rms(prec ) = 0.31762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
24.0386 9.7131 2.6017 2.6017 2.0379 2.0379 2.1244 1.3971 1.3971 1.3946
1.3946 1.0520 1.0520 0.7471 0.7471 0.9035 0.9035 0.6870 0.6870 0.5465
0.5465 0.5202 0.5202 0.3468 0.3468 0.3851 0.3615 0.3379 0.1389 0.3084
0.3002 0.2926 0.2693 0.2254 0.2460 0.2406 0.2418 0.1931 0.1931 0.1830
0.1708 0.1641 0.1624 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01535519
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399359.49094552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40545186
PAW double counting = 61804.30120089 -60183.12059164
entropy T*S EENTRO = 0.00048863
eigenvalues EBANDS = -2565.73502869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78377887 eV
energy without entropy = -417.78426749 energy(sigma->0) = -417.78394174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10763
total energy-change (2. order) :-0.1808087E-01 (-0.7262051E-04)
number of electron 674.0000012 magnetization -0.2014457
augmentation part 200.2047957 magnetization -0.1444086
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.000886 electrons x Angstroem
Tr[quadrupol] -14401.722973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.031743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24695E-01 rms(broyden)= 0.24694E-01
rms(prec ) = 0.28464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
24.0279 7.9996 2.9475 1.8119 1.8119 2.1095 1.7618 1.7618 1.1875 1.1875
0.9051 0.9051 0.8643 0.8643 0.5890 0.5890 0.4688 0.4688 0.5604 0.5604
0.4045 0.3773 0.3442 0.3260 0.3260 0.1486 0.1627 0.1668 0.1668 0.1710
0.1876 0.1929 0.2959 0.2935 0.2691 0.2631 0.2242 0.2411 0.2411 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62045191
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399362.31092518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39931031
PAW double counting = 61803.02630206 -60181.82867027
entropy T*S EENTRO = 0.00042953
eigenvalues EBANDS = -2562.54904851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80185974 eV
energy without entropy = -417.80228927 energy(sigma->0) = -417.80200292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11870
total energy-change (2. order) : 0.2510816E-01 (-0.1428204E-03)
number of electron 674.0000012 magnetization -0.0285303
augmentation part 200.1936760 magnetization 0.0428812
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.035084 electrons x Angstroem
Tr[quadrupol] -14402.225493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -1.257431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13450E-01 rms(broyden)= 0.13449E-01
rms(prec ) = 0.14315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
23.6383 8.7108 3.0022 2.0070 2.0070 1.7780 1.7780 1.8401 1.1706 1.1706
0.9599 0.9599 0.8627 0.8627 0.7158 0.7158 0.5391 0.5391 0.5656 0.5656
0.4359 0.3849 0.3646 0.3646 0.1382 0.1626 0.1662 0.1662 0.1710 0.1881
0.1925 0.3183 0.3112 0.3007 0.2872 0.2239 0.2704 0.2598 0.2409 0.2409
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39472786
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399375.14392610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45828878
PAW double counting = 61794.85207067 -60173.57875178
entropy T*S EENTRO = 0.00078938
eigenvalues EBANDS = -2548.60024080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77675158 eV
energy without entropy = -417.77754096 energy(sigma->0) = -417.77701471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11235
total energy-change (2. order) :-0.2631508E-01 (-0.7909698E-04)
number of electron 674.0000012 magnetization 0.0627242
augmentation part 200.1877871 magnetization 0.0915321
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.043291 electrons x Angstroem
Tr[quadrupol] -14402.250912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -1.551590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87150E-02 rms(broyden)= 0.87143E-02
rms(prec ) = 0.95734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
23.5552 9.5355 3.0087 2.1479 2.1479 1.7785 1.7785 1.5070 1.5070 1.2450
1.2450 0.8796 0.8796 0.8634 0.8634 0.6175 0.6010 0.6010 0.4888 0.4888
0.5121 0.4131 0.3799 0.3799 0.1445 0.3384 0.3118 0.3118 0.1628 0.1667
0.1667 0.1711 0.1880 0.1935 0.2940 0.2869 0.2690 0.2238 0.2486 0.2405
0.2405 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.10055030
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399377.09275866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44599265
PAW double counting = 61794.12320172 -60172.82265845
entropy T*S EENTRO = 0.00073595
eigenvalues EBANDS = -2546.39842058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80306666 eV
energy without entropy = -417.80380261 energy(sigma->0) = -417.80331198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11242
total energy-change (2. order) :-0.3585545E-01 (-0.5769309E-04)
number of electron 674.0000012 magnetization -0.0012215
augmentation part 200.1858178 magnetization -0.0013451
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.047674 electrons x Angstroem
Tr[quadrupol] -14402.144916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -3.273279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57445E-02 rms(broyden)= 0.57440E-02
rms(prec ) = 0.63572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
23.7759 10.0289 2.9969 2.1893 2.1893 1.7728 1.7728 1.5463 1.5463 1.3297
1.3297 0.8948 0.8948 0.9942 0.9131 0.6465 0.6465 0.5487 0.5487 0.4918
0.4918 0.4792 0.3904 0.3804 0.3651 0.1414 0.1627 0.1665 0.1665 0.1710
0.1881 0.1928 0.3163 0.3163 0.3036 0.2952 0.2873 0.2697 0.2238 0.2514
0.2407 0.2407 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37884935
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399377.51727947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41440695
PAW double counting = 61792.87866992 -60171.56292336
entropy T*S EENTRO = 0.00077906
eigenvalues EBANDS = -2544.27171499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83892211 eV
energy without entropy = -417.83970118 energy(sigma->0) = -417.83918180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10060
total energy-change (2. order) :-0.2531108E-01 (-0.1882773E-04)
number of electron 674.0000012 magnetization -0.0139365
augmentation part 200.1888771 magnetization -0.0060536
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.054357 electrons x Angstroem
Tr[quadrupol] -14402.175492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -2.759070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68355E-02 rms(broyden)= 0.68351E-02
rms(prec ) = 0.95691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
23.7712 10.8380 2.9907 2.4010 2.4010 1.7803 1.7803 1.7712 1.3736 1.3736
1.2632 1.2632 0.9016 0.9016 0.8588 0.6670 0.6670 0.5866 0.5866 0.5242
0.5242 0.4833 0.3985 0.3985 0.3856 0.3590 0.1407 0.1628 0.1665 0.1665
0.1710 0.1879 0.1931 0.3127 0.3127 0.3030 0.2868 0.2850 0.2690 0.2236
0.2476 0.2400 0.2400 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89303807
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399376.95977937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38286391
PAW double counting = 61791.21251944 -60169.89934483
entropy T*S EENTRO = 0.00079231
eigenvalues EBANDS = -2545.33461313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86423320 eV
energy without entropy = -417.86502550 energy(sigma->0) = -417.86449730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) :-0.1584373E-01 (-0.1841008E-04)
number of electron 674.0000012 magnetization -0.0180687
augmentation part 200.1903281 magnetization -0.0118245
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.060840 electrons x Angstroem
Tr[quadrupol] -14402.204967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -2.543567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71713E-02 rms(broyden)= 0.71712E-02
rms(prec ) = 0.10133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
18.5997 8.3111 1.7619 1.7619 2.3014 2.3014 2.0310 1.8861 1.1532 1.0703
1.0703 0.9043 0.9043 0.6929 0.6929 0.6119 0.6119 0.5467 0.5467 0.2754
0.2754 0.3947 0.3689 0.3689 0.1581 0.1631 0.1700 0.1663 0.1984 0.1920
0.3389 0.3040 0.3040 0.2831 0.2797 0.2688 0.2303 0.2374 0.2463 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10852017
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399377.19740759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36436522
PAW double counting = 61789.91127264 -60168.59784241
entropy T*S EENTRO = 0.00085219
eigenvalues EBANDS = -2545.31012756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88007692 eV
energy without entropy = -417.88092911 energy(sigma->0) = -417.88036099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8147
total energy-change (2. order) :-0.2013860E-02 (-0.3695064E-05)
number of electron 674.0000012 magnetization -0.0184782
augmentation part 200.1899560 magnetization -0.0113833
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.064201 electrons x Angstroem
Tr[quadrupol] -14402.277852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction -2.109454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33078E-02 rms(broyden)= 0.33074E-02
rms(prec ) = 0.42479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
18.6178 8.5728 2.3894 2.3894 1.7672 1.7672 2.0883 1.7246 1.7246 1.0415
1.0415 0.9174 0.8331 0.8331 0.7063 0.6520 0.6520 0.5341 0.5341 0.4782
0.3981 0.3637 0.3637 0.2658 0.2658 0.1560 0.1628 0.1696 0.1662 0.1917
0.1994 0.3305 0.2196 0.3061 0.2993 0.2827 0.2678 0.2741 0.2381 0.2463
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54262082
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399378.31644518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36474135
PAW double counting = 61790.15080798 -60168.84169837
entropy T*S EENTRO = 0.00084153
eigenvalues EBANDS = -2544.62324932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88209078 eV
energy without entropy = -417.88293231 energy(sigma->0) = -417.88237129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8026
total energy-change (2. order) :-0.2413562E-02 (-0.4127561E-05)
number of electron 674.0000012 magnetization -0.0436860
augmentation part 200.1893035 magnetization -0.0368060
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.068884 electrons x Angstroem
Tr[quadrupol] -14402.253213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction -3.496452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30219E-02 rms(broyden)= 0.30217E-02
rms(prec ) = 0.40357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
18.5838 8.7815 2.4874 2.4874 1.8005 1.8005 2.0874 2.0874 1.7656 1.0635
1.0635 0.8824 0.8824 0.8821 0.8821 0.6452 0.6452 0.5343 0.4870 0.4870
0.4654 0.4006 0.3588 0.3588 0.2642 0.2642 0.1557 0.1628 0.1696 0.1661
0.1919 0.1971 0.3206 0.3124 0.2959 0.2210 0.2792 0.2726 0.2671 0.2377
0.2464 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15560432
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399379.38596732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36428987
PAW double counting = 61790.14275709 -60168.83451589
entropy T*S EENTRO = 0.00086180
eigenvalues EBANDS = -2542.16782463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88450434 eV
energy without entropy = -417.88536614 energy(sigma->0) = -417.88479161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7653
total energy-change (2. order) :-0.1616166E-02 (-0.3023747E-05)
number of electron 674.0000012 magnetization -0.0313851
augmentation part 200.1897599 magnetization -0.0195420
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.073340 electrons x Angstroem
Tr[quadrupol] -14402.280208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -3.941453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26144E-02 rms(broyden)= 0.26142E-02
rms(prec ) = 0.31447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
18.5394 9.1091 3.0712 1.7745 1.7745 2.3841 2.2432 1.8258 1.8258 1.0772
1.0772 1.0349 1.0349 0.8968 0.8968 0.6295 0.6295 0.5636 0.5636 0.5743
0.5312 0.3938 0.3938 0.3661 0.3450 0.2650 0.2650 0.1554 0.1628 0.1696
0.1661 0.1919 0.1970 0.3127 0.3127 0.2209 0.2940 0.2792 0.2713 0.2653
0.2378 0.2464 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.71058420
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399380.28648802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36282599
PAW double counting = 61789.71212813 -60168.40392290
entropy T*S EENTRO = 0.00087247
eigenvalues EBANDS = -2540.82241080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88612051 eV
energy without entropy = -417.88699298 energy(sigma->0) = -417.88641133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7112
total energy-change (2. order) :-0.6703199E-03 (-0.2024898E-05)
number of electron 674.0000012 magnetization -0.0170242
augmentation part 200.1893966 magnetization -0.0080688
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.076882 electrons x Angstroem
Tr[quadrupol] -14402.336517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction -3.902416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15317E-02 rms(broyden)= 0.15314E-02
rms(prec ) = 0.16071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
18.6412 9.5077 3.4529 2.3258 2.3258 1.7192 1.7192 1.7192 1.7192 1.5620
1.0704 1.0704 1.0842 0.8377 0.8377 0.7912 0.7274 0.6183 0.5503 0.5313
0.5056 0.5056 0.4029 0.3667 0.1514 0.1628 0.1695 0.1657 0.1995 0.1995
0.1919 0.3449 0.3415 0.2642 0.2642 0.3092 0.3092 0.2940 0.2790 0.2717
0.2624 0.2384 0.2464 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74960612
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399381.45654516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36437987
PAW double counting = 61789.58492535 -60168.27367688
entropy T*S EENTRO = 0.00087811
eigenvalues EBANDS = -2539.69664867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88679083 eV
energy without entropy = -417.88766894 energy(sigma->0) = -417.88708354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6577
total energy-change (2. order) :-0.1010983E-03 (-0.7450537E-06)
number of electron 674.0000012 magnetization -0.0026803
augmentation part 200.1892270 magnetization 0.0028244
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.078290 electrons x Angstroem
Tr[quadrupol] -14402.356145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction -3.973871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98094E-03 rms(broyden)= 0.98065E-03
rms(prec ) = 0.10821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
12.8918 8.8207 3.0157 2.4482 2.0099 1.4723 1.4723 1.6909 1.6909 1.1198
1.0147 1.0147 0.8596 0.7215 0.6352 0.6352 0.5811 0.5050 0.4666 0.4666
0.4061 0.1462 0.3753 0.1628 0.1656 0.1696 0.1897 0.1933 0.3440 0.3388
0.2402 0.2402 0.2459 0.2957 0.2957 0.2565 0.2709 0.2709 0.2905 0.2959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67814458
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399381.98952067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36538908
PAW double counting = 61789.55186006 -60168.23843957
entropy T*S EENTRO = 0.00087710
eigenvalues EBANDS = -2539.09549292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88689193 eV
energy without entropy = -417.88776903 energy(sigma->0) = -417.88718430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6393
total energy-change (2. order) :-0.4584974E-04 (-0.4030323E-06)
number of electron 674.0000012 magnetization -0.0067086
augmentation part 200.1891321 magnetization -0.0049917
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.078725 electrons x Angstroem
Tr[quadrupol] -14402.361075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -3.995972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62644E-03 rms(broyden)= 0.62605E-03
rms(prec ) = 0.72563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
12.9028 8.9920 3.2376 2.4470 1.5232 1.5232 1.9886 1.7175 1.7175 1.1361
1.0493 1.0493 0.8790 0.7724 0.6453 0.6453 0.5950 0.5804 0.4487 0.4487
0.4129 0.3861 0.3783 0.1493 0.3455 0.3371 0.1628 0.1657 0.1696 0.1903
0.1949 0.2987 0.2987 0.2901 0.2731 0.2731 0.2401 0.2401 0.2455 0.2533
0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.65604202
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399382.18439734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36608494
PAW double counting = 61789.58848590 -60168.27410052
entropy T*S EENTRO = 0.00087305
eigenvalues EBANDS = -2538.88021623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88693778 eV
energy without entropy = -417.88781083 energy(sigma->0) = -417.88722879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4901
total energy-change (2. order) :-0.2558339E-03 (-0.2459216E-06)
number of electron 674.0000012 magnetization -0.0010866
augmentation part 200.1893073 magnetization 0.0013077
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.079046 electrons x Angstroem
Tr[quadrupol] -14402.365269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000183 eV
added-field ion interaction -4.012282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44980E-03 rms(broyden)= 0.44931E-03
rms(prec ) = 0.50462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
12.8159 9.2829 3.3529 2.4479 1.4739 1.4739 1.9367 1.9367 1.6908 1.2373
1.0753 1.0753 0.9284 0.8011 0.7653 0.6127 0.6064 0.5858 0.5858 0.4644
0.4644 0.4083 0.3727 0.1498 0.3420 0.3420 0.1628 0.1659 0.1694 0.1922
0.1922 0.3022 0.3022 0.2925 0.2773 0.2773 0.2729 0.2642 0.2374 0.2391
0.2462 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63973000
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399382.27681822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36566516
PAW double counting = 61789.51422185 -60168.19968652
entropy T*S EENTRO = 0.00087144
eigenvalues EBANDS = -2538.77146774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88719361 eV
energy without entropy = -417.88806506 energy(sigma->0) = -417.88748409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4019
total energy-change (2. order) :-0.8879667E-04 (-0.1758438E-06)
number of electron 674.0000012 magnetization 0.0019017
augmentation part 200.1892262 magnetization 0.0027141
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.079474 electrons x Angstroem
Tr[quadrupol] -14402.359115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction -4.271089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31229E-03 rms(broyden)= 0.31161E-03
rms(prec ) = 0.38845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
12.8293 9.2897 3.4922 2.4282 2.0381 2.0381 1.4872 1.4872 1.6281 1.6130
1.0603 1.0603 1.0080 0.8507 0.8160 0.6659 0.6192 0.6192 0.5770 0.4643
0.4643 0.4574 0.4085 0.1500 0.3728 0.3434 0.3434 0.1627 0.1659 0.1694
0.1920 0.1928 0.3054 0.3017 0.2924 0.2769 0.2769 0.2729 0.2640 0.2391
0.2391 0.2464 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.38092154
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399382.46150779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36615571
PAW double counting = 61789.56666923 -60168.25178531
entropy T*S EENTRO = 0.00087035
eigenvalues EBANDS = -2538.32889654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88728241 eV
energy without entropy = -417.88815276 energy(sigma->0) = -417.88757253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4292
total energy-change (2. order) :-0.6944760E-04 (-0.1674242E-06)
number of electron 674.0000012 magnetization -0.0005230
augmentation part 200.1891903 magnetization -0.0006348
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.079938 electrons x Angstroem
Tr[quadrupol] -14402.353325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -4.534580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31528E-03 rms(broyden)= 0.31460E-03
rms(prec ) = 0.41730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
13.0000 9.4367 3.6797 2.4046 2.2144 2.2144 1.4870 1.4870 1.6974 1.6974
1.0774 1.0774 1.0845 0.8732 0.8732 0.6906 0.6327 0.6327 0.5794 0.5121
0.4678 0.4678 0.4088 0.1483 0.3749 0.1628 0.1661 0.1692 0.3443 0.3443
0.1908 0.1962 0.3253 0.3132 0.3007 0.2880 0.2787 0.2787 0.2718 0.2580
0.2394 0.2394 0.2466 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.11742781
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399382.65486152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36659059
PAW double counting = 61789.59823829 -60168.28325962
entropy T*S EENTRO = 0.00087037
eigenvalues EBANDS = -2537.87264819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88735186 eV
energy without entropy = -417.88822223 energy(sigma->0) = -417.88764198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.6261814E-04 (-0.1082581E-06)
number of electron 674.0000012 magnetization -0.0002453
augmentation part 200.1891978 magnetization 0.0001616
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.080368 electrons x Angstroem
Tr[quadrupol] -14402.347295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -4.798709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20984E-03 rms(broyden)= 0.20883E-03
rms(prec ) = 0.27632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
10.9778 4.5596 3.5226 2.4530 2.0419 2.0419 1.3889 1.3889 1.3911 1.3911
1.1379 1.0157 0.7488 0.7488 0.7530 0.6903 0.6118 0.5557 0.5557 0.5099
0.1305 0.3916 0.1629 0.1663 0.1823 0.1692 0.3734 0.3543 0.3239 0.3239
0.2873 0.2873 0.3026 0.2914 0.2782 0.2661 0.2399 0.2399 0.2448 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.85329716
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399382.81868785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36672984
PAW double counting = 61789.59326577 -60168.27847927
entropy T*S EENTRO = 0.00087198
eigenvalues EBANDS = -2537.44470251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88741447 eV
energy without entropy = -417.88828645 energy(sigma->0) = -417.88770513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2898
total energy-change (2. order) :-0.1841674E-04 (-0.3916925E-07)
number of electron 674.0000012 magnetization -0.0015601
augmentation part 200.1891773 magnetization -0.0012526
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.080540 electrons x Angstroem
Tr[quadrupol] -14402.350855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction -4.809002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12860E-03 rms(broyden)= 0.12696E-03
rms(prec ) = 0.15846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
11.1438 4.3044 3.7276 2.5474 2.0508 2.0508 1.4275 1.4275 1.4362 1.4362
1.1023 1.1023 0.8729 0.7843 0.6994 0.6994 0.6366 0.5834 0.5834 0.5299
0.1231 0.3917 0.3749 0.3749 0.1783 0.1628 0.1663 0.1689 0.3715 0.3267
0.3267 0.3055 0.2898 0.2898 0.2396 0.2396 0.2446 0.2514 0.2664 0.2738
0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84300337
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399382.92634250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36690655
PAW double counting = 61789.60868717 -60168.29412575
entropy T*S EENTRO = 0.00087265
eigenvalues EBANDS = -2537.32672479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88743289 eV
energy without entropy = -417.88830554 energy(sigma->0) = -417.88772377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3094
total energy-change (2. order) :-0.4154738E-04 (-0.4030325E-07)
number of electron 674.0000012 magnetization -0.0009933
augmentation part 200.1891993 magnetization -0.0004086
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.080749 electrons x Angstroem
Tr[quadrupol] -14402.340471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -5.062383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17270E-03 rms(broyden)= 0.17148E-03
rms(prec ) = 0.21752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0971
11.1601 4.1687 4.1687 2.7114 2.0601 2.0601 1.4311 1.4311 1.4380 1.4380
1.2391 1.1598 0.9465 0.7704 0.7191 0.7191 0.6404 0.6069 0.6069 0.5318
0.5318 0.1227 0.1779 0.1628 0.1663 0.1688 0.3892 0.3682 0.3682 0.3245
0.3245 0.3138 0.3038 0.2810 0.2810 0.2841 0.2670 0.2656 0.2338 0.2388
0.2444 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58962080
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399382.98666362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36690130
PAW double counting = 61789.60433344 -60168.29001102
entropy T*S EENTRO = 0.00087100
eigenvalues EBANDS = -2537.01281676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88747444 eV
energy without entropy = -417.88834544 energy(sigma->0) = -417.88776477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3478
total energy-change (2. order) :-0.1622723E-04 (-0.5838957E-07)
number of electron 674.0000012 magnetization -0.0003826
augmentation part 200.1892086 magnetization 0.0000100
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.079876 electrons x Angstroem
Tr[quadrupol] -14402.501211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -1.909538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82153E-03 rms(broyden)= 0.82123E-03
rms(prec ) = 0.12061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
11.3131 4.0816 4.0816 2.9850 2.1754 2.1754 1.4863 1.4863 1.5904 1.3810
1.3810 1.1816 0.9101 0.7890 0.7890 0.7396 0.7396 0.0244 0.6303 0.5463
0.5463 0.5094 0.5094 0.4238 0.3810 0.3766 0.1625 0.1698 0.1658 0.1669
0.3406 0.3144 0.3114 0.3009 0.2311 0.2850 0.2827 0.2685 0.2651 0.2651
0.2385 0.2446 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74247049
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399383.07891651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36705486
PAW double counting = 61789.60018365 -60168.28588753
entropy T*S EENTRO = 0.00087806
eigenvalues EBANDS = -2540.07356411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88749067 eV
energy without entropy = -417.88836873 energy(sigma->0) = -417.88778335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.5427304E-05 (-0.6205146E-08)
number of electron 674.0000012 magnetization -0.0003826
augmentation part 200.1892086 magnetization 0.0000100
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.079728 electrons x Angstroem
Tr[quadrupol] -14402.573891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction -0.478724 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17328548
Ewald energy TEWEN = 349475.88965710
-Hartree energ DENC = -399383.08123646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36705939
PAW double counting = 61789.59657112 -60168.28223554
entropy T*S EENTRO = 0.00087652
eigenvalues EBANDS = -2541.50210701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88749609 eV
energy without entropy = -417.88837261 energy(sigma->0) = -417.88778826
--------------------------------------------------------------------------------------------------------
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 -73.8458 2 -73.8443 3 -73.8484 4 -73.8354 5 -73.8422
6 -73.8205 7 -73.8388 8 -73.8413 9 -73.8213 10 -73.8361
11 -73.8361 12 -73.8374 13 -73.8222 14 -73.8340 15 -73.8376
16 -73.8190 17 -74.3713 18 -74.3666 19 -74.3813 20 -74.3715
21 -74.3687 22 -74.3745 23 -74.3671 24 -74.3435 25 -74.3712
26 -74.3776 27 -74.3674 28 -74.3458 29 -74.3848 30 -74.3736
31 -74.3399 32 -74.3770 33 -74.3842 34 -74.3656 35 -74.3961
36 -74.3750 37 -74.3661 38 -74.3759 39 -74.3751 40 -74.3683
41 -74.3731 42 -74.3873 43 -74.3826 44 -74.3743 45 -74.3720
46 -74.3783 47 -74.3747 48 -74.3645 49 -73.9548 50 -73.8365
51 -74.1545 52 -73.8472 53 -73.8488 54 -73.8717 55 -73.8453
56 -73.8822 57 -73.8415 58 -73.8486 59 -73.8644 60 -73.8758
61 -73.8809 62 -73.8578 63 -73.8885 64 -73.8782 65 -40.9150
66 -40.6788 67 -39.7724 68 -40.5984 69 -77.5389 70 -77.0934
71 -76.2920 72 -76.4087 73 -94.6936
E-fermi : -0.2010 XC(G=0): -5.1692 alpha+bet : -5.3845
Fermi energy: -0.2009614961
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3002 1.00000
2 -22.0286 1.00000
3 -21.4038 1.00000
4 -20.7391 1.00000
5 -10.3856 1.00000
6 -9.8086 1.00000
7 -9.6699 1.00000
8 -9.3974 1.00000
9 -8.4330 1.00000
10 -7.9821 1.00000
11 -7.9733 1.00000
12 -7.9681 1.00000
13 -7.9658 1.00000
14 -7.9636 1.00000
15 -7.9602 1.00000
16 -7.3593 1.00000
17 -7.2745 1.00000
18 -7.2396 1.00000
19 -7.0503 1.00000
20 -7.0389 1.00000
21 -7.0350 1.00000
22 -6.9236 1.00000
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24 -6.8945 1.00000
25 -6.8927 1.00000
26 -6.8674 1.00000
27 -6.8622 1.00000
28 -6.8608 1.00000
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31 -6.6911 1.00000
32 -6.4675 1.00000
33 -6.4367 1.00000
34 -6.4311 1.00000
35 -6.4273 1.00000
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230 -2.4077 1.00000
231 -2.3544 1.00000
232 -2.3527 1.00000
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234 -2.3161 1.00000
235 -2.3055 1.00000
236 -2.2868 1.00000
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238 -2.2169 1.00000
239 -2.2107 1.00000
240 -2.2065 1.00000
241 -2.2054 1.00000
242 -2.1874 1.00000
243 -2.1409 1.00000
244 -2.1383 1.00000
245 -2.1350 1.00000
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247 -2.1169 1.00000
248 -2.0387 1.00000
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252 -1.8189 1.00000
253 -1.8169 1.00000
254 -1.8142 1.00000
255 -1.7927 1.00000
256 -1.7829 1.00000
257 -1.7790 1.00000
258 -1.7628 1.00000
259 -1.7532 1.00000
260 -1.7495 1.00000
261 -1.7473 1.00000
262 -1.7423 1.00000
263 -1.7283 1.00000
264 -1.7247 1.00000
265 -1.7200 1.00000
266 -1.7167 1.00000
267 -1.7111 1.00000
268 -1.7093 1.00000
269 -1.5512 1.00000
270 -1.5480 1.00000
271 -1.5448 1.00000
272 -1.5320 1.00000
273 -1.5218 1.00000
274 -1.5189 1.00000
275 -1.5010 1.00000
276 -1.4965 1.00000
277 -1.4847 1.00000
278 -1.4796 1.00000
279 -1.4705 1.00000
280 -1.4523 1.00000
281 -1.4330 1.00000
282 -1.4315 1.00000
283 -1.4250 1.00000
284 -1.4203 1.00000
285 -1.4074 1.00000
286 -1.3837 1.00000
287 -1.3764 1.00000
288 -1.2719 1.00000
289 -1.2684 1.00000
290 -1.2556 1.00000
291 -1.2534 1.00000
292 -1.2513 1.00000
293 -1.2448 1.00000
294 -1.2423 1.00000
295 -1.1617 1.00000
296 -1.1572 1.00000
297 -1.1475 1.00000
298 -0.9665 1.00000
299 -0.9621 1.00000
300 -0.9326 1.00000
301 -0.7701 1.00000
302 -0.7618 1.00000
303 -0.7422 1.00000
304 -0.7391 1.00000
305 -0.7358 1.00000
306 -0.7334 1.00000
307 -0.6778 1.00000
308 -0.6743 1.00000
309 -0.6487 1.00000
310 -0.5456 1.00000
311 -0.5398 1.00000
312 -0.5366 1.00000
313 -0.5285 1.00000
314 -0.5231 1.00000
315 -0.4637 1.00000
316 -0.4231 1.00000
317 -0.4125 1.00000
318 -0.3615 1.00003
319 -0.3405 1.00029
320 -0.3374 1.00039
321 -0.3309 1.00074
322 -0.2306 0.91635
323 -0.2242 0.85011
324 -0.1813 0.19396
325 -0.1780 0.15259
326 -0.1664 0.04307
327 -0.1620 0.01538
328 -0.1600 0.00538
329 -0.1581 -0.00347
330 -0.1563 -0.01029
331 -0.1542 -0.01713
332 -0.1533 -0.01967
333 -0.1507 -0.02569
334 -0.1466 -0.03197
335 -0.1281 -0.02953
336 -0.1064 -0.01119
337 -0.1044 -0.00992
338 -0.1026 -0.00885
339 0.0396 -0.00000
340 0.0556 -0.00000
341 0.0596 -0.00000
342 0.0644 -0.00000
343 0.0778 -0.00000
344 0.0786 -0.00000
345 0.0817 -0.00000
346 0.0823 -0.00000
347 0.0946 -0.00000
348 0.0967 -0.00000
349 0.0985 -0.00000
350 0.1027 -0.00000
351 0.1037 -0.00000
352 0.1080 -0.00000
353 0.2305 -0.00000
354 0.3657 -0.00000
355 0.3723 -0.00000
356 0.3839 -0.00000
357 0.4216 -0.00000
358 0.4219 -0.00000
359 0.4222 -0.00000
360 0.4954 -0.00000
361 0.7408 -0.00000
362 0.7454 -0.00000
363 0.7897 -0.00000
364 1.2576 0.00000
365 1.8586 0.00000
366 1.8618 0.00000
367 1.8647 0.00000
368 1.8662 0.00000
369 1.8679 0.00000
370 1.8681 0.00000
371 2.1235 0.00000
372 2.1266 0.00000
373 2.1600 0.00000
374 2.1614 0.00000
375 2.1760 0.00000
376 2.1906 0.00000
377 2.1969 0.00000
378 2.2071 0.00000
379 2.3380 0.00000
380 2.3909 0.00000
381 2.3928 0.00000
382 2.4042 0.00000
383 2.4077 0.00000
384 2.4171 0.00000
385 2.4460 0.00000
386 2.5366 0.00000
387 2.5403 0.00000
388 2.5684 0.00000
389 2.8668 0.00000
390 2.8722 0.00000
391 2.8804 0.00000
392 3.4713 0.00000
393 3.4967 0.00000
394 3.5029 0.00000
395 3.5096 0.00000
396 3.5340 0.00000
397 3.6017 0.00000
398 4.1816 0.00000
399 4.2932 0.00000
400 4.3630 0.00000
401 4.4690 0.00000
402 4.4863 0.00000
403 4.5622 0.00000
404 4.7358 0.00000
405 5.1058 0.00000
406 5.2551 0.00000
407 5.2952 0.00000
408 5.3202 0.00000
409 5.3303 0.00000
410 5.3676 0.00000
411 5.3789 0.00000
412 5.4173 0.00000
413 5.4607 0.00000
414 5.5118 0.00000
415 5.6737 0.00000
416 5.7963 0.00000
417 5.8419 0.00000
418 5.8683 0.00000
419 5.8930 0.00000
420 5.9241 0.00000
421 5.9861 0.00000
422 6.0403 0.00000
423 6.1106 0.00000
424 6.2614 0.00000
425 6.3077 0.00000
426 6.3964 0.00000
427 6.4083 0.00000
428 6.4516 0.00000
429 6.4538 0.00000
430 6.5310 0.00000
431 6.6418 0.00000
432 6.7775 0.00000
433 6.7994 0.00000
434 6.8420 0.00000
435 6.8833 0.00000
436 7.0029 0.00000
437 7.0198 0.00000
438 7.0348 0.00000
439 7.0694 0.00000
440 7.1680 0.00000
441 7.1792 0.00000
442 7.1911 0.00000
443 7.2040 0.00000
444 7.2078 0.00000
445 7.2786 0.00000
446 7.3046 0.00000
447 7.3605 0.00000
448 7.4711 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3001 1.00000
2 -22.0284 1.00000
3 -21.4036 1.00000
4 -20.7390 1.00000
5 -10.3855 1.00000
6 -9.6713 1.00000
7 -9.5637 1.00000
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10 -8.2785 1.00000
11 -8.2715 1.00000
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13 -7.5607 1.00000
14 -7.3921 1.00000
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31 -6.6398 1.00000
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35 -6.4645 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.62233
E6 (eV) : -19.8807
E8 (eV) : -17.7416
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385127.85499384390.20441************ -220.56362 226.68890 145.26390
Hartree395333.63585394739.06169************ -98.26924 168.62138 174.79014
E(xc) -2990.32683 -2990.94167 -3010.16777 -0.48779 0.19735 -0.21608
Local ************************798545.06528 294.58059 -389.43321 -326.20799
n-local 307.61877 307.73751 241.97167 -0.37148 -0.00017 -0.60842
augment 3336.09805 3336.84230 3451.18394 1.03221 -0.71362 0.26621
Kinetic 9850.58014 9854.72533 10175.67295 23.25406 -5.20595 7.21170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59503 -39.53278 -26.57313 0.00196 -0.01810 -0.03450
-------------------------------------------------------------------------------------
Total -66.69372 -66.93108 -1.37844 -0.82332 0.13658 0.46497
in kB -34.55114 -34.67412 -0.71411 -0.42653 0.07075 0.24088
external pressure = -23.31 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.273E+01 0.153E+02 -.773E+03 0.278E+01 -.153E+02 0.772E+03 -.480E-01 -.232E-01 0.511E+00 0.319E-05 -.753E-03 0.500E-01
-.885E+00 -.679E+00 -.785E+03 0.911E+00 0.688E+00 0.785E+03 -.235E-01 -.385E-02 0.476E+00 -.439E-03 -.849E-03 0.497E-01
0.417E+01 0.131E+02 -.779E+03 -.417E+01 -.132E+02 0.779E+03 -.127E-02 0.548E-02 0.439E+00 0.534E-03 -.145E-02 0.501E-01
0.534E+01 -.633E+01 -.776E+03 -.529E+01 0.634E+01 0.776E+03 -.467E-01 -.218E-02 0.525E+00 -.112E-02 0.368E-04 0.502E-01
-.111E+02 -.775E+01 -.773E+03 0.110E+02 0.773E+01 0.772E+03 -.488E-02 0.169E-01 0.476E+00 0.272E-04 0.651E-03 0.492E-01
-.148E+02 0.996E+01 -.748E+03 0.148E+02 -.100E+02 0.747E+03 -.125E-02 0.768E-01 0.491E+00 0.529E-03 0.889E-03 0.497E-01
-.773E+01 -.143E+02 -.741E+03 0.773E+01 0.143E+02 0.741E+03 0.123E-01 -.204E-01 0.390E+00 0.154E-02 0.350E-03 0.496E-01
-.278E+01 0.420E+01 -.776E+03 0.281E+01 -.425E+01 0.776E+03 -.333E-01 0.503E-01 0.530E+00 -.942E-03 0.119E-02 0.499E-01
-.535E+01 -.858E+01 -.778E+03 0.534E+01 0.858E+01 0.778E+03 0.544E-02 -.314E-02 0.481E+00 0.106E-02 -.121E-02 0.498E-01
0.241E+01 0.237E+01 -.782E+03 -.245E+01 -.233E+01 0.781E+03 0.391E-01 -.358E-01 0.509E+00 0.568E-04 -.499E-03 0.505E-01
0.835E+00 -.148E+02 -.766E+03 -.899E+00 0.148E+02 0.765E+03 0.674E-01 -.314E-01 0.556E+00 0.495E-03 -.362E-03 0.504E-01
-.379E+01 0.471E+01 -.785E+03 0.379E+01 -.471E+01 0.785E+03 0.303E-02 0.493E-02 0.396E+00 -.597E-03 0.264E-03 0.503E-01
-.342E+02 0.236E+02 -.241E+04 0.347E+02 -.238E+02 0.241E+04 -.473E+00 0.130E+00 0.158E+01 0.828E-03 0.258E-03 0.164E-01
0.712E+01 0.795E+02 -.257E+04 -.698E+01 -.799E+02 0.257E+04 -.144E+00 0.317E+00 0.989E+00 0.374E-03 -.863E-03 0.159E-01
0.613E+02 0.268E+02 -.245E+04 -.616E+02 -.270E+02 0.245E+04 0.198E+00 0.235E+00 0.218E+01 -.710E-04 0.186E-03 0.147E-01
-.314E+02 0.568E+02 -.260E+04 0.314E+02 -.568E+02 0.260E+04 -.487E-02 0.170E-01 0.651E+00 0.122E-03 -.192E-03 0.155E-01
0.114E+02 -.858E+02 -.252E+04 -.113E+02 0.863E+02 0.252E+04 -.166E+00 -.410E+00 0.839E+00 0.420E-03 0.440E-03 0.161E-01
0.499E+01 -.212E+02 -.263E+04 -.501E+01 0.212E+02 0.263E+04 0.135E-01 -.157E-01 0.923E+00 -.338E-03 0.806E-04 0.159E-01
0.439E+02 -.488E+02 -.258E+04 -.441E+02 0.491E+02 0.258E+04 0.133E+00 -.245E+00 0.733E+00 -.766E-03 0.673E-03 0.159E-01
0.200E+01 0.111E+02 -.263E+04 -.200E+01 -.112E+02 0.263E+04 0.109E-02 0.309E-01 0.958E+00 -.315E-03 -.453E-03 0.154E-01
0.314E+02 0.409E+02 -.261E+04 -.315E+02 -.412E+02 0.261E+04 0.151E+00 0.307E+00 0.116E+01 -.111E-03 -.613E-03 0.160E-01
0.351E+02 0.771E+01 -.260E+04 -.355E+02 -.772E+01 0.260E+04 0.338E+00 0.159E-02 0.109E+01 -.832E-03 0.527E-03 0.156E-01
-.794E+01 0.175E+02 -.263E+04 0.793E+01 -.175E+02 0.263E+04 0.146E-01 0.825E-02 0.966E+00 -.385E-03 0.543E-04 0.159E-01
-.572E+02 0.108E+02 -.258E+04 0.573E+02 -.108E+02 0.258E+04 -.545E-01 -.148E-01 0.773E+00 0.702E-04 0.555E-03 0.151E-01
-.580E+01 0.150E+01 -.263E+04 0.580E+01 -.154E+01 0.263E+04 -.265E-02 0.409E-01 0.987E+00 0.323E-03 -.907E-03 0.152E-01
-.455E+02 -.614E+02 -.257E+04 0.455E+02 0.614E+02 0.257E+04 0.693E-02 0.687E-01 0.439E+00 0.754E-03 0.198E-03 0.147E-01
-.103E+01 -.324E+02 -.262E+04 0.107E+01 0.324E+02 0.262E+04 -.461E-01 0.145E-01 0.965E+00 0.331E-03 -.371E-03 0.157E-01
-.115E+02 -.221E+02 -.262E+04 0.115E+02 0.221E+02 0.262E+04 0.256E-01 0.634E-03 0.980E+00 -.408E-03 0.395E-03 0.149E-01
-.524E+02 0.846E+02 -.281E+03 0.565E+02 -.909E+02 0.280E+03 -.432E+01 0.663E+01 0.101E+01 -.262E-04 0.180E-04 -.134E-02
-.493E+02 -.694E+02 -.263E+03 0.529E+02 0.749E+02 0.260E+03 -.382E+01 -.585E+01 0.318E+01 -.150E-04 -.279E-04 -.130E-02
-.371E+02 0.257E+01 -.314E+03 0.438E+02 -.257E+01 0.316E+03 -.695E+01 -.781E-01 -.143E+01 -.185E-03 0.157E-05 -.129E-02
0.474E+02 -.826E+02 -.323E+03 -.505E+02 0.902E+02 0.324E+03 0.302E+01 -.759E+01 -.126E+01 0.365E-04 -.153E-03 -.127E-02
-.168E+01 0.284E+02 -.172E+04 -.318E+02 -.248E+02 0.174E+04 0.338E+02 -.363E+01 -.187E+02 -.137E-03 -.535E-04 -.853E-02
0.143E+03 0.574E+02 -.187E+04 -.164E+03 -.942E+02 0.187E+04 0.205E+02 0.367E+02 0.219E+01 -.132E-03 0.169E-03 -.793E-02
-.315E+03 0.257E+02 -.142E+04 0.363E+03 -.250E+02 0.141E+04 -.485E+02 -.956E+00 0.105E+02 0.222E-03 -.909E-04 -.813E-02
0.145E+03 -.251E+03 -.142E+04 -.168E+03 0.296E+03 0.143E+04 0.230E+02 -.441E+02 -.838E+01 -.199E-03 0.179E-03 -.810E-02
0.953E+02 0.211E+03 -.147E+04 -.985E+02 -.217E+03 0.147E+04 0.366E+01 0.589E+01 -.186E+01 -.877E-04 -.855E-04 -.812E-02
-----------------------------------------------------------------------------------------------
-.203E+02 0.127E+02 0.142E+02 0.284E-12 -.142E-12 0.134E-10 0.203E+02 -.127E+02 -.162E+02 -.563E-03 -.354E-04 0.203E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07273 6.39636 29.03398 -0.000503 0.001772 0.064952
9.68795 8.79489 29.03314 -0.000436 -0.000698 0.062341
8.30298 6.39652 29.03305 0.001664 0.003892 0.061744
6.91595 8.79678 29.02817 -0.001852 0.002190 0.054549
12.45900 3.99459 29.03865 0.009288 0.002207 0.085917
11.07197 1.59476 29.03080 0.012070 0.009266 0.064265
9.68808 3.99431 29.02962 0.002044 -0.003364 0.058570
2.75813 1.59532 29.03901 0.003811 0.007791 0.077973
15.23050 8.79852 29.02921 0.000479 -0.011006 0.063455
13.84435 6.39676 29.03565 0.000960 -0.009032 0.085505
12.45948 8.79608 29.03005 0.002453 0.001649 0.064277
5.53016 6.39685 29.03350 -0.002100 -0.005158 0.078552
8.30397 1.59355 29.03029 -0.008902 0.007096 0.062087
6.91697 3.99444 29.03391 -0.007831 0.003192 0.075969
5.53066 1.59360 29.03738 -0.007473 0.004912 0.080151
4.14355 3.99470 29.03602 -0.003485 0.001991 0.085824
12.45936 7.19217 2.28655 0.013074 0.007254 -0.150574
11.07634 4.79547 2.28590 0.003855 -0.014834 -0.151293
9.68888 7.19418 2.29130 0.003994 0.002585 -0.156851
13.85145 4.79017 2.30333 -0.030873 0.023995 -0.182210
11.07195 9.59451 2.28665 0.011643 0.003822 -0.150132
4.14331 2.39999 2.30325 0.009443 -0.038606 -0.176987
8.30547 9.59635 2.28440 -0.007564 0.003788 -0.150300
12.47212 2.40025 2.29765 -0.026688 -0.013496 -0.162961
8.30369 4.79574 2.28131 -0.007636 -0.018689 -0.148876
6.91823 7.19590 2.28197 -0.011180 -0.000798 -0.140366
5.52551 4.79169 2.29319 0.042088 0.017621 -0.182966
15.23132 7.18779 2.28577 0.001556 0.027545 -0.162235
9.69168 2.39223 2.28533 -0.001195 0.026496 -0.143144
13.84717 9.59741 2.28456 -0.014787 -0.012939 -0.151352
6.90911 2.39672 2.28757 0.021781 -0.003740 -0.162196
16.61877 9.59909 2.28142 0.019416 -0.009622 -0.153469
5.51954 3.19350 4.54742 0.017358 0.000129 0.100169
4.14704 5.58726 4.55048 0.006444 0.019489 0.119612
2.77427 3.19885 4.57319 -0.021769 -0.011668 0.108934
12.45982 5.59103 4.53926 -0.010015 0.007910 0.082495
6.92110 0.79279 4.53193 0.004889 -0.000464 0.056718
11.07884 7.99196 4.53431 0.002443 0.004143 0.062575
4.14534 0.78707 4.53881 -0.005457 -0.013906 0.076008
13.85084 7.99421 4.52788 -0.000405 0.006124 0.051724
9.69055 5.58678 4.53528 -0.008963 -0.000593 0.075914
8.30822 3.18433 4.52204 0.002703 -0.001160 0.024961
6.92151 5.59657 4.52513 0.011645 0.015139 0.051048
11.08014 3.18789 4.53260 -0.003867 0.003044 0.063493
8.30216 7.99345 4.53289 -0.004885 -0.004311 0.068658
1.37436 0.79451 4.53187 -0.001074 -0.003558 0.058648
5.52897 7.99850 4.52219 0.003909 0.003568 0.048155
9.69152 0.79156 4.53858 0.001068 0.000386 0.053034
6.93763 3.98389 6.77343 -0.020866 -0.013162 -0.010920
5.53858 1.56665 6.82648 0.003180 -0.015086 0.008508
4.13863 3.98341 6.89034 -0.026430 0.013748 0.021423
8.30780 1.58300 6.84143 -0.000459 -0.016150 0.016407
5.54420 6.40740 6.81165 -0.018341 0.014027 0.008677
15.23474 8.79082 6.83189 -0.002985 -0.000348 0.011740
13.83640 6.40376 6.82591 0.003399 0.003594 0.010146
12.46364 8.78595 6.83159 -0.001137 0.008830 0.010392
2.75358 1.56710 6.83463 -0.007369 -0.004321 0.012958
12.44155 3.98784 6.83498 -0.015424 0.002620 0.011944
11.07437 1.58419 6.83580 -0.001137 0.006706 0.013198
9.69272 3.98563 6.83486 0.029728 0.007124 0.015502
9.69078 8.78081 6.83343 -0.005972 -0.003946 0.007948
8.30938 6.38755 6.84260 0.012721 0.022661 0.015569
6.92004 8.78640 6.82849 -0.001498 -0.002531 0.008605
11.07271 6.38812 6.83545 -0.009843 -0.001120 0.006169
7.40313 3.41832 9.46463 -0.159531 0.322021 -0.127020
7.36607 4.97278 9.17975 -0.157652 -0.324173 0.087806
5.21980 4.21303 9.35608 -0.295276 -0.077575 -0.166955
3.89744 5.07757 9.30243 -0.104707 0.047668 -0.003122
6.85297 4.22818 9.59925 0.323662 -0.052523 -0.158770
4.23051 4.17072 9.15272 0.215029 -0.054635 0.053660
8.57385 4.44622 11.78087 0.164207 -0.291780 0.210964
6.51690 5.67171 12.31376 -0.484662 0.282736 0.099277
7.15664 4.39941 12.08736 0.540228 0.084256 0.133530
-----------------------------------------------------------------------------------
total drift: 0.000405 0.000381 0.009189
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5098306126 eV
energy without entropy= -455.5107071276 energy(sigma->0) = -455.51012278
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.790
2 0.375 0.213 7.202 7.789
3 0.375 0.213 7.202 7.789
4 0.374 0.212 7.203 7.790
5 0.375 0.213 7.202 7.789
6 0.375 0.212 7.204 7.791
7 0.374 0.212 7.202 7.789
8 0.375 0.213 7.202 7.789
9 0.374 0.212 7.204 7.791
10 0.374 0.212 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 0.374 0.212 7.202 7.789
15 0.374 0.212 7.202 7.789
16 0.375 0.211 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 7.197 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 7.838
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 7.837
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 0.365 0.272 7.201 7.838
32 0.365 0.273 7.196 7.834
33 0.367 0.277 7.197 7.841
34 0.366 0.275 7.198 7.839
35 0.367 0.276 7.194 7.836
36 0.366 0.274 7.199 7.839
37 0.366 0.273 7.199 7.839
38 0.366 0.274 7.198 7.838
39 0.366 0.274 7.199 7.839
40 0.366 0.274 7.199 7.840
41 0.365 0.273 7.199 7.837
42 0.367 0.276 7.198 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 0.275 7.199 7.840
48 0.366 0.274 7.200 7.840
49 0.376 0.226 7.214 7.815
50 0.375 0.214 7.211 7.799
51 0.354 0.236 7.171 7.761
52 0.376 0.216 7.205 7.797
53 0.376 0.216 7.214 7.805
54 0.376 0.216 7.201 7.793
55 0.377 0.215 7.210 7.802
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.208 7.795
58 0.375 0.214 7.208 7.796
59 0.376 0.215 7.202 7.792
60 0.376 0.218 7.203 7.796
61 0.376 0.216 7.200 7.793
62 0.378 0.218 7.205 7.800
63 0.376 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.146 0.607 0.342 2.095
66 1.131 0.610 0.335 2.076
67 1.127 0.702 0.331 2.160
68 1.170 0.626 0.350 2.146
69 0.147 0.642 0.000 0.789
70 0.147 0.638 0.000 0.786
71 0.155 0.624 0.000 0.779
72 0.155 0.624 0.000 0.779
73 0.521 0.699 0.112 1.331
--------------------------------------------------
tot 29.39 21.41 462.30 513.09
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): 5795.862
User time (sec): 4731.807
System time (sec): 1064.055
Elapsed time (sec): 5799.156
Maximum memory used (kb): 216512.
Average memory used (kb): N/A
Minor page faults: 163108
Major page faults: 8
Voluntary context switches: 3306