iterations/neb1_max1_image04_iter6_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.24 16:00:04
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.665 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.415 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.79
4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79
23 2.80
5 0.915 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.79
20 2.80
6 0.915 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79
24 2.81
7 0.665 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.79
18 2.80
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79
22 2.80
9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79
28 2.79
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.80
11 0.665 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79
17 2.80
12 0.165 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.80
14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79
27 2.79
15 0.415 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.80
16 0.165 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79
22 2.80
17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 36 2.77
30 2.77 10 2.79 1 2.79 11 2.80
18 0.748 0.499 0.079- 41 2.76 17 2.77 36 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.79 7 2.80
19 0.498 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.79 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.79 5 2.80 10 2.80
21 0.498 0.998 0.079- 23 2.77 37 2.77 38 2.77 19 2.77 31 2.77 30 2.77 39 2.77 17 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77
35 2.78 16 2.80 8 2.80 15 2.80
23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 24 2.77 39 2.77 32 2.77 26 2.77 19 2.77
22 2.77 8 2.78 2 2.79 4 2.80
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.79 35 2.80 6 2.81
25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 41 2.77 27 2.77
26 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77
27 2.77 3 2.79 12 2.79 4 2.79
27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.79 14 2.79 12 2.80
28 0.998 0.748 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
34 2.78 10 2.79 12 2.79 9 2.79
29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.79 13 2.79
30 0.748 0.999 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 32 2.77 17 2.77
28 2.77 13 2.79 11 2.79 9 2.79
31 0.498 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.79 13 2.80
32 0.998 0.999 0.078- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 46 2.77 24 2.78
28 2.78 6 2.79 4 2.79 9 2.79
33 0.331 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 27 2.78 53 2.78 43 2.78
47 2.78 28 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79
57 2.79 20 2.79 51 2.80 24 2.80
36 0.832 0.582 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 35 2.77 17 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77
33 2.78 50 2.80 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 23 2.77 21 2.77 35 2.77 37 2.77
33 2.77 50 2.79 61 2.80 57 2.81
40 0.832 0.832 0.156- 30 2.76 28 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 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.331 0.156- 24 2.75 46 2.76 48 2.77 29 2.77 36 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 39 2.76 23 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.80 61 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77
35 2.78 57 2.80 63 2.80 59 2.81
47 0.081 0.833 0.156- 32 2.75 28 2.76 48 2.76 26 2.76 40 2.77 46 2.77 45 2.77 43 2.78
53 2.78 34 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 32 2.77 30 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 60 2.77 52 2.78 62 2.78
50 2.79 53 2.80 51 2.80
50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.81
51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 49 2.80 50 2.81
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.915 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80
34 2.80
56 0.665 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.81
58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.915 0.165 0.236- 58 2.76 54 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.81
62 0.416 0.666 0.236- 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.80
43 2.82
63 0.165 0.915 0.235- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.506 0.363 0.321- 69 0.98 66 1.55 49 2.68
66 0.417 0.523 0.315- 69 0.99 65 1.55 67 2.36 49 2.66
67 0.251 0.449 0.321- 70 0.99 68 1.57 66 2.36 51 2.71
68 0.090 0.551 0.319- 70 0.98 67 1.57 51 2.69
69 0.413 0.441 0.327- 65 0.98 66 0.99
70 0.161 0.452 0.317- 68 0.98 67 0.99
71 0.557 0.452 0.404-
72 0.299 0.583 0.418-
73 0.429 0.451 0.412-
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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664517300 0.665427930 0.999912860
0.414699940 0.915251140 0.999825640
0.414685970 0.665474220 0.999872670
0.164562180 0.915493850 0.999702690
0.914688300 0.415310540 0.000170590
0.914600710 0.165474540 0.999894080
0.664761070 0.415269380 0.999804450
0.164643240 0.165507140 0.000234830
0.914426340 0.915517950 0.999702100
0.914493050 0.665353190 0.999967600
0.664619570 0.915313080 0.999791990
0.164511660 0.665446610 0.999832490
0.664791430 0.165196490 0.999855120
0.414689550 0.415211870 0.999823580
0.414619050 0.165229630 0.000115070
0.164557340 0.415227000 0.000167730
0.748137350 0.748408270 0.078650330
0.748264610 0.498578910 0.078688070
0.498223070 0.748503450 0.078735620
0.998484090 0.498383770 0.079119940
0.498080660 0.998462150 0.078687920
0.248081620 0.248963000 0.079316030
0.248275760 0.998737150 0.078604260
0.998778740 0.249083800 0.079114570
0.498243850 0.498443990 0.078408970
0.248085590 0.748743280 0.078394370
0.248080910 0.498480730 0.078662560
0.998120720 0.748368760 0.078456690
0.748342030 0.248616000 0.078639930
0.747973570 0.998747340 0.078604380
0.497661950 0.248698850 0.078660830
0.998022070 0.999109300 0.078437690
0.330502180 0.332107690 0.156947820
0.081781790 0.581544630 0.156816100
0.082602940 0.332534940 0.158040830
0.831519620 0.581530770 0.156594440
0.581623130 0.081886440 0.156393940
0.581905090 0.831595710 0.156423520
0.331698320 0.081279590 0.156672020
0.831711550 0.832127920 0.156094180
0.582090100 0.581104040 0.156394700
0.582396910 0.330920670 0.155879200
0.331770060 0.582424510 0.155791400
0.832584020 0.331207550 0.156376620
0.331327360 0.832096350 0.156219240
0.081605530 0.082293930 0.156431420
0.080879220 0.832878190 0.155729370
0.831814840 0.081926710 0.156478860
0.415719670 0.414630880 0.233377210
0.416202670 0.162730060 0.235576920
0.162731340 0.415485210 0.237871580
0.665695080 0.164083840 0.235848400
0.164565640 0.667764570 0.234361950
0.914930180 0.915276680 0.235559580
0.912731470 0.666936520 0.235249590
0.665160530 0.914685560 0.235646760
0.165380290 0.163008730 0.236084750
0.913094410 0.414936960 0.236023760
0.915210270 0.164511970 0.235828470
0.665956430 0.414527810 0.235472790
0.415450140 0.914258010 0.235753050
0.415752560 0.665538130 0.235513640
0.165290770 0.914934140 0.235459440
0.664809350 0.664870070 0.235806920
0.506446850 0.362513940 0.320661000
0.416898560 0.522900840 0.314976930
0.251491450 0.449258670 0.321418250
0.089891740 0.550761000 0.319037210
0.413335600 0.441458590 0.326861450
0.161282730 0.452113530 0.317071100
0.557357350 0.451733390 0.404370100
0.299379520 0.582548860 0.418348820
0.428863590 0.451358510 0.412462340
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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66451730 0.66542793 0.99991286
0.41469994 0.91525114 0.99982564
0.41468597 0.66547422 0.99987267
0.16456218 0.91549385 0.99970269
0.91468830 0.41531054 0.00017059
0.91460071 0.16547454 0.99989408
0.66476107 0.41526938 0.99980445
0.16464324 0.16550714 0.00023483
0.91442634 0.91551795 0.99970210
0.91449305 0.66535319 0.99996760
0.66461957 0.91531308 0.99979199
0.16451166 0.66544661 0.99983249
0.66479143 0.16519649 0.99985512
0.41468955 0.41521187 0.99982358
0.41461905 0.16522963 0.00011507
0.16455734 0.41522700 0.00016773
0.74813735 0.74840827 0.07865033
0.74826461 0.49857891 0.07868807
0.49822307 0.74850345 0.07873562
0.99848409 0.49838377 0.07911994
0.49808066 0.99846215 0.07868792
0.24808162 0.24896300 0.07931603
0.24827576 0.99873715 0.07860426
0.99877874 0.24908380 0.07911457
0.49824385 0.49844399 0.07840897
0.24808559 0.74874328 0.07839437
0.24808091 0.49848073 0.07866256
0.99812072 0.74836876 0.07845669
0.74834203 0.24861600 0.07863993
0.74797357 0.99874734 0.07860438
0.49766195 0.24869885 0.07866083
0.99802207 0.99910930 0.07843769
0.33050218 0.33210769 0.15694782
0.08178179 0.58154463 0.15681610
0.08260294 0.33253494 0.15804083
0.83151962 0.58153077 0.15659444
0.58162313 0.08188644 0.15639394
0.58190509 0.83159571 0.15642352
0.33169832 0.08127959 0.15667202
0.83171155 0.83212792 0.15609418
0.58209010 0.58110404 0.15639470
0.58239691 0.33092067 0.15587920
0.33177006 0.58242451 0.15579140
0.83258402 0.33120755 0.15637662
0.33132736 0.83209635 0.15621924
0.08160553 0.08229393 0.15643142
0.08087922 0.83287819 0.15572937
0.83181484 0.08192671 0.15647886
0.41571967 0.41463088 0.23337721
0.41620267 0.16273006 0.23557692
0.16273134 0.41548521 0.23787158
0.66569508 0.16408384 0.23584840
0.16456564 0.66776457 0.23436195
0.91493018 0.91527668 0.23555958
0.91273147 0.66693652 0.23524959
0.66516053 0.91468556 0.23564676
0.16538029 0.16300873 0.23608475
0.91309441 0.41493696 0.23602376
0.91521027 0.16451197 0.23582847
0.66595643 0.41452781 0.23547279
0.41545014 0.91425801 0.23575305
0.41575256 0.66553813 0.23551364
0.16529077 0.91493414 0.23545944
0.66480935 0.66487007 0.23580692
0.50644685 0.36251394 0.32066100
0.41689856 0.52290084 0.31497693
0.25149145 0.44925867 0.32141825
0.08989174 0.55076100 0.31903721
0.41333560 0.44145859 0.32686145
0.16128273 0.45211353 0.31707110
0.55735735 0.45173339 0.40437010
0.29937952 0.58254886 0.41834882
0.42886359 0.45135851 0.41246234
position of ions in cartesian coordinates (Angst):
11.05620302 6.38913082 29.04987885
9.67138541 8.78781758 29.04734490
8.28660471 6.38957527 29.04871124
6.89947859 8.79014797 29.04377291
12.44331062 3.98761947 0.00495605
11.05738620 1.58880990 29.04933325
9.67216431 3.98722427 29.04672928
2.74286362 1.58912291 0.00682238
15.21328097 8.79037937 29.04375577
13.82724478 6.38841320 29.05146918
12.44256266 8.78841230 29.04636729
5.51279416 6.38931017 29.04754391
8.28623440 1.58614019 29.04820137
6.89932763 3.98667209 29.04728505
5.51278201 1.58645839 0.00334306
4.12622076 3.98681736 0.00487296
12.44328748 7.18586961 2.28498167
11.05978188 4.78712380 2.28607811
9.67304054 7.18678349 2.28745955
13.83285843 4.78525015 2.29862497
11.05709516 9.58677117 2.28607375
4.13056995 2.39042743 2.30432186
8.28905772 9.58941159 2.28364323
12.45414331 2.39158729 2.29846896
8.28707886 4.78582836 2.27796958
6.90112085 7.18908622 2.27754542
5.51375108 4.78618112 2.28533698
15.21460902 7.18549026 2.27935596
9.67498339 2.38709570 2.28467953
13.82921374 9.58950943 2.28364671
6.89617774 2.38789118 2.28528672
16.60348290 9.59298480 2.27880397
5.50526685 3.18874424 4.55971249
4.13046997 5.58372222 4.55588571
2.75920126 3.19284649 4.59146707
12.44266131 5.58358914 4.54944595
6.90233071 0.78623567 4.54362094
11.06143247 7.98459689 4.54448031
4.12807535 0.78040898 4.55169984
13.83396194 7.98970692 4.53491219
9.67489566 5.57949188 4.54364302
8.29141828 3.17734702 4.52866650
6.90694243 5.59217042 4.52611570
11.06680800 3.18010151 4.54311775
8.28607757 7.98940380 4.53854549
1.36094460 0.79014820 4.54470983
5.51371824 7.99691067 4.52431358
9.67640435 0.78662233 4.54608807
6.90752778 3.98109369 6.78017050
5.51648320 1.56245867 6.84407738
4.10740746 3.98929657 6.91074278
8.29008515 1.57545704 6.85196453
5.52624213 6.41156615 6.80877957
15.21752952 8.78806281 6.84357361
13.81649143 6.40361560 6.83456765
12.44508161 8.78238715 6.84610640
2.73718541 1.56513433 6.85883107
12.42356840 3.98403253 6.85705916
11.05880837 1.57956775 6.85138551
9.68130629 3.98010406 6.84105215
9.67419744 8.77828201 6.84919438
8.29878417 6.39018891 6.84223894
6.90445367 8.78477390 6.84066430
11.05634848 6.38377450 6.85075943
7.62450329 3.48069097 9.31597500
7.52078710 5.02065171 9.15083906
5.27870338 4.31357369 9.33797493
4.04973667 5.28815206 9.26879998
7.02981390 4.23868094 9.49611302
4.29439412 4.34098474 9.21167975
8.68352644 4.33733481 11.74792613
6.54852109 5.59336437 12.15404164
7.25685088 4.33373538 11.98302521
--------------------------------------------------------------------------------------------------------
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 4706 (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) : 0.4216236E+04 (-0.2538310E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14401.939051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010839 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137079
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400606.62749826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51960590
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00090112
eigenvalues EBANDS = 2460.04014710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.23579596 eV
energy without entropy = 4216.23669708 energy(sigma->0) = 4216.23609633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4321808E+04 (-0.3927758E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14401.939051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010839 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137079
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400606.62749826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51960590
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00185619
eigenvalues EBANDS = -1861.76729239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.57259859 eV
energy without entropy = -105.57074240 energy(sigma->0) = -105.57197986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3217161E+03 (-0.3007726E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14401.939051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010839 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137079
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400606.62749826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51960590
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01374755
eigenvalues EBANDS = -2183.49896776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.28867023 eV
energy without entropy = -427.30241778 energy(sigma->0) = -427.29325275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8457532E+01 (-0.8357419E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14401.939051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010839 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137079
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400606.62749826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51960590
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01388251
eigenvalues EBANDS = -2191.95663493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.74620245 eV
energy without entropy = -435.76008495 energy(sigma->0) = -435.75082995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2884938E+00 (-0.2877383E+00)
number of electron 674.0000008 magnetization 69.8760991
augmentation part 188.3561684 magnetization 53.6294191
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14401.939051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99679E+01 rms(broyden)= 0.99675E+01
rms(prec ) = 0.10043E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137079
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400606.62749826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51960590
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01388965
eigenvalues EBANDS = -2192.24513585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.03469621 eV
energy without entropy = -436.04858587 energy(sigma->0) = -436.03932610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4652618E+02 (-0.1088450E+02)
number of electron 674.0000008 magnetization 67.1017894
augmentation part 199.4766628 magnetization 51.0427646
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.864826 electrons x Angstroem
Tr[quadrupol] -14389.178546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021881 eV
added-field ion interaction 43.724108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72479E+01 rms(broyden)= 0.72473E+01
rms(prec ) = 0.77767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.35443684
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -399747.32895971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14009412
PAW double counting = 52089.66978725 -50381.60968944
entropy T*S EENTRO = 0.01496912
eigenvalues EBANDS = -2963.56029803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.50851200 eV
energy without entropy = -389.52348111 energy(sigma->0) = -389.51350170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.4204261E+03 (-0.4409361E+02)
number of electron 674.0000007 magnetization 65.5540263
augmentation part 181.1213636 magnetization 46.6428972
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.607659 electrons x Angstroem
Tr[quadrupol] -14389.513957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.277316 eV
added-field ion interaction -472.074989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15038E+02 rms(broyden)= 0.15037E+02
rms(prec ) = 0.20262E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
1.0613 0.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 880.29990466
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400609.46206845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.41764318
PAW double counting = 55978.26343843 -54302.89932974
entropy T*S EENTRO = 0.00588945
eigenvalues EBANDS = -1965.37128384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -809.93465846 eV
energy without entropy = -809.94054791 energy(sigma->0) = -809.93662161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10022
total energy-change (2. order) : 0.3138723E+03 (-0.1163074E+02)
number of electron 674.0000008 magnetization 62.7133192
augmentation part 195.8743433 magnetization 50.5942460
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.465115 electrons x Angstroem
Tr[quadrupol] -14404.251391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.177778 eV
added-field ion interaction 131.986839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91058E+01 rms(broyden)= 0.91055E+01
rms(prec ) = 0.10266E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
1.3957 0.3290 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1485.46127090
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400310.03451713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.19454333
PAW double counting = 57914.70823653 -56263.80464494
entropy T*S EENTRO = -0.01481607
eigenvalues EBANDS = -2531.38353612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.06231566 eV
energy without entropy = -496.04749960 energy(sigma->0) = -496.05737697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.8097445E+02 (-0.6692082E+01)
number of electron 674.0000008 magnetization 60.1537356
augmentation part 200.4060329 magnetization 49.3752934
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.183411 electrons x Angstroem
Tr[quadrupol] -14379.079392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000984 eV
added-field ion interaction -10.367416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56675E+01 rms(broyden)= 0.56672E+01
rms(prec ) = 0.75362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
1.6963 0.6478 0.3742 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.28380993
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -399681.88240040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54371256
PAW double counting = 60666.09064345 -59045.00525634
entropy T*S EENTRO = -0.02099295
eigenvalues EBANDS = -2910.90852486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08786076 eV
energy without entropy = -415.06686782 energy(sigma->0) = -415.08086312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) : 0.2349275E+02 (-0.4098171E+01)
number of electron 674.0000008 magnetization 58.4481715
augmentation part 199.9619986 magnetization 43.6177500
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.384656 electrons x Angstroem
Tr[quadrupol] -14407.450326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.166362 eV
added-field ion interaction -106.334175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42674E+01 rms(broyden)= 0.42671E+01
rms(prec ) = 0.60978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
1.8261 0.5653 0.5653 0.3605 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1247.15167269
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400351.43722188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93840540
PAW double counting = 61183.98927613 -59556.04752416
entropy T*S EENTRO = -0.02014003
eigenvalues EBANDS = -2130.98072341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.59510742 eV
energy without entropy = -391.57496739 energy(sigma->0) = -391.58839407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) : 0.5582886E+01 (-0.2315099E+01)
number of electron 674.0000008 magnetization 56.7872915
augmentation part 199.4294089 magnetization 40.4641872
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.859968 electrons x Angstroem
Tr[quadrupol] -14421.615258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021636 eV
added-field ion interaction -30.649359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43747E+01 rms(broyden)= 0.43745E+01
rms(prec ) = 0.54842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6665
2.0997 0.6931 0.4291 0.4291 0.1244 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.98121538
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400586.78752508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.08559562
PAW double counting = 61660.74817910 -60034.42943886
entropy T*S EENTRO = -0.01325246
eigenvalues EBANDS = -1965.40814275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.01222119 eV
energy without entropy = -385.99896873 energy(sigma->0) = -386.00780371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9996
total energy-change (2. order) : 0.1042368E+02 (-0.7602453E+00)
number of electron 674.0000008 magnetization 55.7489200
augmentation part 200.4980305 magnetization 39.5274838
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.065179 electrons x Angstroem
Tr[quadrupol] -14412.853539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction -3.100869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28500E+01 rms(broyden)= 0.28491E+01
rms(prec ) = 0.36073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
2.0603 0.5718 0.5718 0.4412 0.4412 0.1239 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55121677
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400382.08023765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31611810
PAW double counting = 62370.05682535 -60752.50022054
entropy T*S EENTRO = 0.01046049
eigenvalues EBANDS = -2176.75384886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.58853850 eV
energy without entropy = -375.59899898 energy(sigma->0) = -375.59202533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.5628124E+00 (-0.3308267E+00)
number of electron 674.0000008 magnetization 55.0839057
augmentation part 200.8646686 magnetization 39.0549898
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.256053 electrons x Angstroem
Tr[quadrupol] -14407.051165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001918 eV
added-field ion interaction 9.889722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22778E+01 rms(broyden)= 0.22777E+01
rms(prec ) = 0.29040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6052
2.0739 0.5439 0.5439 0.5488 0.1241 0.3851 0.3851 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.54001396
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400246.50262702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.89580161
PAW double counting = 62239.26758441 -60621.05718647
entropy T*S EENTRO = -0.00316108
eigenvalues EBANDS = -2323.97729938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.02572612 eV
energy without entropy = -375.02256503 energy(sigma->0) = -375.02467242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.8298090E+00 (-0.1355485E+00)
number of electron 674.0000008 magnetization 53.5574281
augmentation part 200.9246233 magnetization 37.8111640
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.332896 electrons x Angstroem
Tr[quadrupol] -14403.137756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003242 eV
added-field ion interaction 11.864467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14823E+01 rms(broyden)= 0.14823E+01
rms(prec ) = 0.17329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
2.1174 0.7857 0.7857 0.5656 0.4354 0.4354 0.1240 0.2556 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.51343474
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400173.30591598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.18788301
PAW double counting = 62247.23572083 -60629.17074171
entropy T*S EENTRO = -0.01564188
eigenvalues EBANDS = -2396.45180397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19591712 eV
energy without entropy = -374.18027524 energy(sigma->0) = -374.19070316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10445
total energy-change (2. order) :-0.4075808E+01 (-0.1320672E+00)
number of electron 674.0000008 magnetization 51.4772611
augmentation part 201.1067474 magnetization 35.7002133
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.508372 electrons x Angstroem
Tr[quadrupol] -14396.432986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007561 eV
added-field ion interaction 16.601653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12814E+01 rms(broyden)= 0.12813E+01
rms(prec ) = 0.14408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.0794 0.9548 0.9548 0.5469 0.5469 0.3675 0.3675 0.1240 0.2392 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.24630207
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400046.84565410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.58511057
PAW double counting = 62334.32375081 -60717.20949502
entropy T*S EENTRO = -0.01004945
eigenvalues EBANDS = -2527.17283787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.27172514 eV
energy without entropy = -378.26167569 energy(sigma->0) = -378.26837533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10563
total energy-change (2. order) :-0.5388324E+01 (-0.1360745E+00)
number of electron 674.0000008 magnetization 48.5228370
augmentation part 200.9717242 magnetization 33.2992834
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.734479 electrons x Angstroem
Tr[quadrupol] -14394.955143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015782 eV
added-field ion interaction 43.708202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12759E+01 rms(broyden)= 0.12758E+01
rms(prec ) = 0.15036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
1.8140 1.2294 1.2294 0.6692 0.6692 0.3943 0.3943 0.1240 0.3290 0.2607
0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.34462943
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400016.74780006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.36129337
PAW double counting = 62301.76615261 -60683.00324752
entropy T*S EENTRO = -0.01225864
eigenvalues EBANDS = -2588.17996600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66004898 eV
energy without entropy = -383.64779033 energy(sigma->0) = -383.65596276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11305
total energy-change (2. order) :-0.5696421E+01 (-0.2203048E+00)
number of electron 674.0000008 magnetization 46.5418716
augmentation part 200.5350231 magnetization 31.9017386
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.858482 electrons x Angstroem
Tr[quadrupol] -14395.548266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021561 eV
added-field ion interaction 58.771677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93077E+00 rms(broyden)= 0.93074E+00
rms(prec ) = 0.99195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6735
1.8422 1.8422 0.9207 0.6744 0.6744 0.5939 0.3688 0.3688 0.1240 0.2603
0.2255 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.40232569
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400037.83789753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.75496289
PAW double counting = 62194.65855962 -60572.73983887
entropy T*S EENTRO = -0.00578850
eigenvalues EBANDS = -2587.39994085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.35646971 eV
energy without entropy = -389.35068121 energy(sigma->0) = -389.35454021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) :-0.2675310E+01 (-0.6216115E-01)
number of electron 674.0000008 magnetization 44.5800115
augmentation part 200.4530276 magnetization 30.3159948
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.965927 electrons x Angstroem
Tr[quadrupol] -14395.256455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027296 eV
added-field ion interaction 71.891299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63795E+00 rms(broyden)= 0.63794E+00
rms(prec ) = 0.65763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
1.9320 1.9320 0.6598 0.6598 0.8621 0.7211 0.4020 0.4020 0.4091 0.1240
0.2504 0.2416 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.51621311
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400028.71477296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.79995221
PAW double counting = 62189.94633308 -60567.55806598
entropy T*S EENTRO = -0.01150394
eigenvalues EBANDS = -2610.82108291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.03177954 eV
energy without entropy = -392.02027559 energy(sigma->0) = -392.02794489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10609
total energy-change (2. order) :-0.2611134E+01 (-0.4502805E-01)
number of electron 674.0000008 magnetization 41.5987429
augmentation part 200.4814199 magnetization 27.9776256
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.048338 electrons x Angstroem
Tr[quadrupol] -14393.929779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032152 eV
added-field ion interaction 74.897077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65178E+00 rms(broyden)= 0.65177E+00
rms(prec ) = 0.71019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.1251 2.1251 0.8684 0.8684 0.6964 0.6964 0.6735 0.3933 0.3933 0.1240
0.3081 0.2551 0.2332 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.51713503
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400002.83068812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.86721107
PAW double counting = 62208.94800434 -60587.03733311
entropy T*S EENTRO = -0.01449118
eigenvalues EBANDS = -2639.90389941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.64291353 eV
energy without entropy = -394.62842236 energy(sigma->0) = -394.63808314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11562
total energy-change (2. order) :-0.3169859E+01 (-0.8835361E-01)
number of electron 674.0000008 magnetization 38.4276424
augmentation part 200.5030023 magnetization 25.8616881
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.095379 electrons x Angstroem
Tr[quadrupol] -14392.908386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035102 eV
added-field ion interaction 74.989609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71472E+00 rms(broyden)= 0.71472E+00
rms(prec ) = 0.81344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
2.3133 2.3133 1.0537 1.0537 0.6764 0.6764 0.6413 0.3846 0.3846 0.3750
0.1240 0.2914 0.2505 0.2255 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.60671711
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -399984.30047489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.71995237
PAW double counting = 62181.16366622 -60559.37798278
entropy T*S EENTRO = -0.01490708
eigenvalues EBANDS = -2659.42089128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.81277248 eV
energy without entropy = -397.79786540 energy(sigma->0) = -397.80780345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11871
total energy-change (2. order) :-0.2792453E+01 (-0.9184981E-01)
number of electron 674.0000008 magnetization 34.3786254
augmentation part 200.4364142 magnetization 22.9785876
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.094626 electrons x Angstroem
Tr[quadrupol] -14392.617107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035054 eV
added-field ion interaction 65.140221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67691E+00 rms(broyden)= 0.67690E+00
rms(prec ) = 0.76720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
2.7299 2.5023 1.2471 1.2471 0.6584 0.6584 0.6134 0.6134 0.3853 0.3853
0.1240 0.3351 0.2504 0.2351 0.1870 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.75737654
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -399986.45485965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.81038365
PAW double counting = 62126.42352448 -60504.39614680
entropy T*S EENTRO = -0.01577611
eigenvalues EBANDS = -2648.54087552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.60522556 eV
energy without entropy = -400.58944945 energy(sigma->0) = -400.59996686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12269
total energy-change (2. order) :-0.3450388E+01 (-0.1238530E+00)
number of electron 674.0000008 magnetization 28.8056487
augmentation part 200.2962406 magnetization 18.8832144
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.991034 electrons x Angstroem
Tr[quadrupol] -14393.459193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028733 eV
added-field ion interaction 56.018657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57913E+00 rms(broyden)= 0.57912E+00
rms(prec ) = 0.65317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
4.1021 2.3877 1.3707 1.3707 0.6654 0.6654 0.6721 0.6721 0.3874 0.3874
0.4391 0.1240 0.2962 0.2545 0.2329 0.1871 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.64213387
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400007.56449718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.27532389
PAW double counting = 62028.85486811 -60406.22208383
entropy T*S EENTRO = -0.01700211
eigenvalues EBANDS = -2619.83550428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.05561368 eV
energy without entropy = -404.03861158 energy(sigma->0) = -404.04994631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12915
total energy-change (2. order) :-0.4224822E+01 (-0.1765975E+00)
number of electron 674.0000008 magnetization 25.7714367
augmentation part 200.0949738 magnetization 18.1553715
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.747978 electrons x Angstroem
Tr[quadrupol] -14395.054047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016367 eV
added-field ion interaction 37.816462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63814E+00 rms(broyden)= 0.63812E+00
rms(prec ) = 0.75410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
4.6006 2.4600 1.4106 1.4106 0.6716 0.6716 0.6679 0.6679 0.5083 0.3872
0.3872 0.1240 0.2921 0.2688 0.2325 0.2325 0.1870 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.45230412
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400043.83478850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.10505610
PAW double counting = 61899.27853619 -60275.98127477
entropy T*S EENTRO = -0.02532051
eigenvalues EBANDS = -2567.08609595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.28043548 eV
energy without entropy = -408.25511497 energy(sigma->0) = -408.27199531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11652
total energy-change (2. order) :-0.1574240E+01 (-0.5072937E-01)
number of electron 674.0000008 magnetization 25.2740704
augmentation part 199.9961945 magnetization 19.1168042
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.640980 electrons x Angstroem
Tr[quadrupol] -14397.659494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012020 eV
added-field ion interaction 55.356184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59956E+00 rms(broyden)= 0.59955E+00
rms(prec ) = 0.69454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8170
4.5574 2.4219 1.3972 1.3972 0.6701 0.6701 0.6784 0.6784 0.5197 0.3871
0.3871 0.1240 0.3025 0.2706 0.2433 0.2343 0.1870 0.1952 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.99637363
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400072.86554963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87852620
PAW double counting = 61828.62269273 -60205.03080564
entropy T*S EENTRO = -0.02423022
eigenvalues EBANDS = -2556.24283078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85467587 eV
energy without entropy = -409.83044565 energy(sigma->0) = -409.84659913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) :-0.2596764E+00 (-0.3428284E-02)
number of electron 674.0000008 magnetization 25.6709014
augmentation part 199.9847441 magnetization 19.7518593
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.644930 electrons x Angstroem
Tr[quadrupol] -14398.610338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012168 eV
added-field ion interaction 67.242688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56818E+00 rms(broyden)= 0.56818E+00
rms(prec ) = 0.64718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8132
4.5717 2.3956 1.3867 1.3867 0.7279 0.6714 0.6714 0.6868 0.6868 0.5574
0.3867 0.3867 0.1240 0.3004 0.2939 0.2474 0.2339 0.1870 0.1953 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.88272991
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400078.45149067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63872251
PAW double counting = 61817.00171202 -60193.37722576
entropy T*S EENTRO = -0.02512530
eigenvalues EBANDS = -2562.59482283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11435229 eV
energy without entropy = -410.08922699 energy(sigma->0) = -410.10597719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) : 0.1119161E+00 (-0.8166974E-03)
number of electron 674.0000008 magnetization 27.5389885
augmentation part 199.9896847 magnetization 21.3983976
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.689230 electrons x Angstroem
Tr[quadrupol] -14398.716992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013897 eV
added-field ion interaction 78.030677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54593E+00 rms(broyden)= 0.54593E+00
rms(prec ) = 0.61255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
4.5796 2.3522 1.8961 1.3622 1.3622 0.6734 0.6734 0.7166 0.7166 0.5877
0.3876 0.3876 0.1240 0.3182 0.3182 0.2597 0.2597 0.2337 0.2048 0.1869
0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.66898911
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400074.89157766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.70990761
PAW double counting = 61825.39838126 -60201.78221462
entropy T*S EENTRO = -0.02642410
eigenvalues EBANDS = -2576.89064569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00243623 eV
energy without entropy = -409.97601213 energy(sigma->0) = -409.99362820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12076
total energy-change (2. order) : 0.6468674E+00 (-0.7864128E-02)
number of electron 674.0000008 magnetization 30.6846797
augmentation part 200.0181008 magnetization 23.4647100
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.733746 electrons x Angstroem
Tr[quadrupol] -14396.643996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015751 eV
added-field ion interaction 56.799902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53202E+00 rms(broyden)= 0.53201E+00
rms(prec ) = 0.60575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9403
4.8615 3.7783 2.2958 1.3470 1.3470 0.6752 0.6752 0.7833 0.7833 0.6286
0.6286 0.3869 0.3869 0.3871 0.1240 0.3019 0.2599 0.2459 0.2345 0.1871
0.1962 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.43636083
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400058.14536971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.31499718
PAW double counting = 61857.67847153 -60234.05920050
entropy T*S EENTRO = -0.02450649
eigenvalues EBANDS = -2572.36746957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35556887 eV
energy without entropy = -409.33106238 energy(sigma->0) = -409.34740004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13665
total energy-change (2. order) : 0.5377645E-01 (-0.1210614E-01)
number of electron 674.0000008 magnetization 35.4221458
augmentation part 200.0534634 magnetization 26.5547193
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.811436 electrons x Angstroem
Tr[quadrupol] -14394.546169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019262 eV
added-field ion interaction 48.287850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57824E+00 rms(broyden)= 0.57824E+00
rms(prec ) = 0.66398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
6.3346 5.0557 2.3795 1.3670 1.3670 0.8936 0.8936 0.6703 0.6703 0.6297
0.6297 0.4953 0.3861 0.3861 0.1240 0.3298 0.3131 0.2533 0.2434 0.2341
0.1871 0.1959 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.92079760
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400035.24198582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64730042
PAW double counting = 61891.88097888 -60268.42623722
entropy T*S EENTRO = -0.01412247
eigenvalues EBANDS = -2586.87967164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30179241 eV
energy without entropy = -409.28766994 energy(sigma->0) = -409.29708492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14378
total energy-change (2. order) : 0.8196655E+00 (-0.1777176E-01)
number of electron 674.0000008 magnetization 30.6382198
augmentation part 200.0594557 magnetization 20.3977604
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.954533 electrons x Angstroem
Tr[quadrupol] -14392.575472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026655 eV
added-field ion interaction 48.259536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65136E+00 rms(broyden)= 0.65135E+00
rms(prec ) = 0.68122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9400
5.8691 3.2145 2.3134 1.3979 1.3979 0.6719 0.8704 0.8704 0.6715 0.6715
0.6085 0.6085 0.5601 0.3862 0.3862 0.1240 0.3441 0.3082 0.2541 0.2440
0.2342 0.1871 0.1959 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.88509057
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400007.78031170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.83941542
PAW double counting = 61921.29263041 -60297.79786725
entropy T*S EENTRO = -0.00743189
eigenvalues EBANDS = -2614.72480035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.48212694 eV
energy without entropy = -408.47469506 energy(sigma->0) = -408.47964965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13555
total energy-change (2. order) :-0.1858875E+01 (-0.1932302E-01)
number of electron 674.0000008 magnetization 21.3722291
augmentation part 200.0342297 magnetization 12.3990480
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.823154 electrons x Angstroem
Tr[quadrupol] -14396.180153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019823 eV
added-field ion interaction 71.089034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56316E+00 rms(broyden)= 0.56316E+00
rms(prec ) = 0.60443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
8.9196 2.2902 1.8494 1.8494 1.4877 1.4877 0.9318 0.9318 0.6699 0.6699
0.6590 0.5905 0.5905 0.3860 0.3860 0.3579 0.1240 0.3068 0.2596 0.2334
0.2461 0.2461 0.1871 0.1960 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.72142057
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400045.58630361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85302045
PAW double counting = 61873.86629880 -60250.38543007
entropy T*S EENTRO = -0.01096100
eigenvalues EBANDS = -2599.61019517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34100218 eV
energy without entropy = -410.33004118 energy(sigma->0) = -410.33734851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16425
total energy-change (2. order) :-0.2530137E+01 (-0.1227520E+00)
number of electron 674.0000008 magnetization 14.8029995
augmentation part 199.9313969 magnetization 9.8097460
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.206694 electrons x Angstroem
Tr[quadrupol] -14400.464241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001250 eV
added-field ion interaction 8.599984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65671E+00 rms(broyden)= 0.65669E+00
rms(prec ) = 0.71564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
11.2468 2.2698 2.0990 2.0990 1.5357 1.5357 0.9828 0.9828 0.6696 0.6696
0.6166 0.6166 0.5478 0.3863 0.3863 0.4188 0.3577 0.1240 0.3047 0.2545
0.2450 0.2341 0.1871 0.1713 0.1952 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.25094413
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400137.91437585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55324262
PAW double counting = 61763.63809264 -60140.17137159
entropy T*S EENTRO = -0.02469615
eigenvalues EBANDS = -2445.01412253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87113888 eV
energy without entropy = -412.84644273 energy(sigma->0) = -412.86290683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15592
total energy-change (2. order) :-0.1172795E+01 (-0.4540800E-01)
number of electron 674.0000008 magnetization 5.7793168
augmentation part 199.8535589 magnetization 3.3256969
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.147417 electrons x Angstroem
Tr[quadrupol] -14405.726182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000636 eV
added-field ion interaction -4.374281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57332E+00 rms(broyden)= 0.57330E+00
rms(prec ) = 0.58325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
13.9082 2.1540 2.1540 2.1844 1.6119 1.6119 1.0021 1.0021 0.6700 0.6700
0.6278 0.6278 0.5332 0.5332 0.3865 0.3865 0.3636 0.1240 0.3052 0.2935
0.2542 0.2420 0.2344 0.1960 0.1871 0.1711 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27729341
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400216.10854608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47009223
PAW double counting = 61702.78776313 -60079.31809801
entropy T*S EENTRO = -0.00121769
eigenvalues EBANDS = -2353.96236876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04393392 eV
energy without entropy = -414.04271624 energy(sigma->0) = -414.04352803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15360
total energy-change (2. order) :-0.1598299E+01 (-0.4160973E-01)
number of electron 674.0000008 magnetization 5.0091886
augmentation part 199.8298297 magnetization 4.0396156
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.572560 electrons x Angstroem
Tr[quadrupol] -14411.626938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009591 eV
added-field ion interaction -35.780834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40681E+00 rms(broyden)= 0.40679E+00
rms(prec ) = 0.47130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
14.2174 2.1449 2.1449 2.1661 1.6209 1.6209 0.9902 0.9902 0.6701 0.6701
0.6393 0.6393 0.4999 0.4999 0.3869 0.3869 0.3609 0.1240 0.3052 0.2582
0.2537 0.2335 0.2364 0.2364 0.1713 0.1976 0.1872 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.86178554
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400304.44156964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02729481
PAW double counting = 61659.46491381 -60036.32067759
entropy T*S EENTRO = 0.00870229
eigenvalues EBANDS = -2234.05383013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64223306 eV
energy without entropy = -415.65093534 energy(sigma->0) = -415.64513382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10742
total energy-change (2. order) :-0.1372435E+00 (-0.1188554E-02)
number of electron 674.0000008 magnetization 5.3196716
augmentation part 199.8389823 magnetization 4.5258310
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.580652 electrons x Angstroem
Tr[quadrupol] -14411.672340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009864 eV
added-field ion interaction -44.948803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38167E+00 rms(broyden)= 0.38167E+00
rms(prec ) = 0.45047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
14.5048 2.2030 2.2030 2.1364 1.6322 1.6322 0.9719 0.9719 0.6691 0.6691
0.6387 0.6387 0.5233 0.5233 0.5063 0.5063 0.3867 0.3867 0.3577 0.1240
0.3049 0.2816 0.2538 0.2434 0.2342 0.1960 0.1871 0.1712 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.69354348
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400307.19484204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86523956
PAW double counting = 61664.38048275 -60041.37272599
entropy T*S EENTRO = 0.00718689
eigenvalues EBANDS = -2221.96950906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77947657 eV
energy without entropy = -415.78666346 energy(sigma->0) = -415.78187220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10542
total energy-change (2. order) :-0.8474327E-01 (-0.9482967E-03)
number of electron 674.0000008 magnetization 5.1843576
augmentation part 199.8627482 magnetization 4.3713394
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.549790 electrons x Angstroem
Tr[quadrupol] -14411.183164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008843 eV
added-field ion interaction -45.840415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36113E+00 rms(broyden)= 0.36113E+00
rms(prec ) = 0.42300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
16.3304 2.2714 2.2714 1.8304 1.8304 1.8088 1.0588 1.0588 0.9016 0.9016
0.6693 0.6693 0.6102 0.6102 0.5601 0.5601 0.3863 0.3863 0.3610 0.1240
0.3057 0.3035 0.2541 0.2440 0.2341 0.1960 0.1713 0.1870 0.1877 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.80295150
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400296.79470838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71938472
PAW double counting = 61679.29872254 -60056.45300876
entropy T*S EENTRO = 0.00743442
eigenvalues EBANDS = -2231.25614372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86421984 eV
energy without entropy = -415.87165426 energy(sigma->0) = -415.86669798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13044
total energy-change (2. order) :-0.3891313E+00 (-0.5095635E-02)
number of electron 674.0000008 magnetization 3.9475912
augmentation part 199.9453440 magnetization 3.1894344
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.549415 electrons x Angstroem
Tr[quadrupol] -14410.625765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008831 eV
added-field ion interaction -47.448457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27799E+00 rms(broyden)= 0.27798E+00
rms(prec ) = 0.31169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
17.8698 2.1384 2.1384 2.1050 2.1050 1.4854 1.2270 1.2270 0.9086 0.9086
0.6696 0.6696 0.6137 0.6137 0.5686 0.5686 0.3861 0.3861 0.3591 0.3591
0.1240 0.3040 0.2815 0.2542 0.2440 0.2342 0.1961 0.1871 0.1844 0.1709
0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.19492189
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400272.52472066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09399448
PAW double counting = 61727.68598256 -60105.50969443
entropy T*S EENTRO = 0.00717978
eigenvalues EBANDS = -2253.01216259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25335112 eV
energy without entropy = -416.26053090 energy(sigma->0) = -416.25574438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12034
total energy-change (2. order) :-0.2486395E+00 (-0.2681492E-02)
number of electron 674.0000008 magnetization 2.8128935
augmentation part 199.9946656 magnetization 2.2619774
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.581803 electrons x Angstroem
Tr[quadrupol] -14410.924063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009903 eV
added-field ion interaction -50.245510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20395E+00 rms(broyden)= 0.20395E+00
rms(prec ) = 0.23356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
19.6641 2.3629 2.3629 1.9088 1.9088 1.4365 1.4365 1.4068 0.9078 0.9078
0.6703 0.6703 0.6614 0.6614 0.5593 0.5593 0.5573 0.3861 0.3861 0.3659
0.1240 0.3053 0.3053 0.2619 0.2537 0.2430 0.2342 0.1960 0.1871 0.1841
0.1711 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.39679726
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400265.28734985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66948748
PAW double counting = 61748.38473310 -60126.63533116
entropy T*S EENTRO = 0.00535919
eigenvalues EBANDS = -2256.84683450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50199063 eV
energy without entropy = -416.50734981 energy(sigma->0) = -416.50377702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11119
total energy-change (2. order) :-0.2125963E+00 (-0.1622630E-02)
number of electron 674.0000008 magnetization 2.0452542
augmentation part 200.0346817 magnetization 1.7067256
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.588021 electrons x Angstroem
Tr[quadrupol] -14411.103819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010116 eV
added-field ion interaction -49.028076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17976E+00 rms(broyden)= 0.17976E+00
rms(prec ) = 0.21757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
20.9417 2.5234 2.5234 1.8544 1.8544 1.5210 1.4723 1.4723 0.9245 0.9245
0.6710 0.6710 0.7198 0.7198 0.5908 0.5605 0.5605 0.3863 0.3863 0.4003
0.1240 0.3488 0.3132 0.3030 0.2546 0.2343 0.2441 0.2403 0.1961 0.1871
0.1842 0.1712 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.61401825
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400254.89144124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32475343
PAW double counting = 61751.47014056 -60129.92496662
entropy T*S EENTRO = 0.00409990
eigenvalues EBANDS = -2268.12233902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71458688 eV
energy without entropy = -416.71868678 energy(sigma->0) = -416.71595352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10697
total energy-change (2. order) :-0.1017244E+00 (-0.9648832E-03)
number of electron 674.0000008 magnetization 1.9591973
augmentation part 200.0679062 magnetization 1.7809493
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.562043 electrons x Angstroem
Tr[quadrupol] -14410.845506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009242 eV
added-field ion interaction -45.185191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17271E+00 rms(broyden)= 0.17271E+00
rms(prec ) = 0.21871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
21.2580 2.5802 2.5802 1.8486 1.8486 1.6421 1.4863 1.4863 0.9576 0.9576
0.7894 0.7894 0.6712 0.6712 0.6015 0.6015 0.5491 0.5491 0.3862 0.3862
0.1240 0.3588 0.3588 0.3033 0.2951 0.2543 0.2447 0.2345 0.2366 0.1960
0.1871 0.1842 0.1712 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.45777729
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400237.42612788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10876472
PAW double counting = 61745.31636884 -60123.81656952
entropy T*S EENTRO = 0.00310389
eigenvalues EBANDS = -2289.27077643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81631125 eV
energy without entropy = -416.81941514 energy(sigma->0) = -416.81734588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10974
total energy-change (2. order) :-0.7397448E-01 (-0.8769827E-03)
number of electron 674.0000008 magnetization 2.0541340
augmentation part 200.0954632 magnetization 1.8836825
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.492501 electrons x Angstroem
Tr[quadrupol] -14409.946579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007096 eV
added-field ion interaction -38.124896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15022E+00 rms(broyden)= 0.15021E+00
rms(prec ) = 0.18865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
21.4524 2.7043 2.7043 1.8489 1.8489 1.8385 1.4642 1.4642 1.0853 1.0853
0.8266 0.8266 0.6702 0.6702 0.6167 0.6167 0.5696 0.5696 0.3862 0.3862
0.4243 0.3635 0.1240 0.3103 0.3103 0.2895 0.2542 0.2440 0.2350 0.2350
0.1961 0.1871 0.1842 0.1712 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.52021720
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400210.56828317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92798811
PAW double counting = 61745.73250884 -60124.24503264
entropy T*S EENTRO = 0.00296107
eigenvalues EBANDS = -2323.07179298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89028572 eV
energy without entropy = -416.89324679 energy(sigma->0) = -416.89127275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11584
total energy-change (2. order) :-0.1415191E+00 (-0.1174445E-02)
number of electron 674.0000008 magnetization 2.0219443
augmentation part 200.1216365 magnetization 1.8051640
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.383897 electrons x Angstroem
Tr[quadrupol] -14408.845125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004312 eV
added-field ion interaction -21.699994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11848E+00 rms(broyden)= 0.11848E+00
rms(prec ) = 0.14392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
21.7590 2.8236 2.8236 2.2192 1.8630 1.8630 1.4629 1.4629 1.1367 1.1367
0.8457 0.8457 0.6701 0.6701 0.6089 0.6089 0.5939 0.5939 0.5030 0.3862
0.3862 0.1240 0.3649 0.3559 0.3040 0.3028 0.2548 0.2548 0.2438 0.2344
0.2358 0.1960 0.1871 0.1842 0.1712 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.94790452
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400173.70682950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66215711
PAW double counting = 61749.54219787 -60128.05851874
entropy T*S EENTRO = 0.00222195
eigenvalues EBANDS = -2376.23208592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03180487 eV
energy without entropy = -417.03402682 energy(sigma->0) = -417.03254552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.1580736E+00 (-0.9782492E-03)
number of electron 674.0000008 magnetization 1.9896152
augmentation part 200.1425458 magnetization 1.7468009
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.273435 electrons x Angstroem
Tr[quadrupol] -14407.360083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002187 eV
added-field ion interaction -14.640213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98766E-01 rms(broyden)= 0.98764E-01
rms(prec ) = 0.11529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
21.9188 2.8422 2.8422 2.4600 1.8688 1.8688 1.4692 1.4692 1.1594 1.1594
0.8515 0.8515 0.6702 0.6702 0.6027 0.6027 0.6065 0.6065 0.4816 0.3862
0.3862 0.4372 0.3616 0.1240 0.3206 0.3053 0.2887 0.2544 0.2440 0.2342
0.2389 0.1961 0.1871 0.2143 0.1842 0.1712 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.00980900
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400137.42364232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39163464
PAW double counting = 61752.32516353 -60130.83225900
entropy T*S EENTRO = 0.00309425
eigenvalues EBANDS = -2419.47482641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18987847 eV
energy without entropy = -417.19297272 energy(sigma->0) = -417.19090989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10854
total energy-change (2. order) :-0.1004619E+00 (-0.4836738E-03)
number of electron 674.0000008 magnetization 1.9085549
augmentation part 200.1582136 magnetization 1.6396259
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.200147 electrons x Angstroem
Tr[quadrupol] -14406.318205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001172 eV
added-field ion interaction -10.119072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78737E-01 rms(broyden)= 0.78736E-01
rms(prec ) = 0.87653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
22.0433 2.9572 2.9572 2.7218 1.8753 1.8753 1.4581 1.4581 1.2113 1.2113
0.8600 0.8600 0.6705 0.6705 0.6790 0.6790 0.6173 0.6173 0.5639 0.5639
0.3862 0.3862 0.3677 0.3529 0.1240 0.3021 0.3021 0.2681 0.2542 0.2440
0.2347 0.2347 0.1960 0.1871 0.1842 0.1712 0.1687 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.53196539
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400112.70648458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21689723
PAW double counting = 61755.55689059 -60134.07679260
entropy T*S EENTRO = 0.00192697
eigenvalues EBANDS = -2448.62589127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29034042 eV
energy without entropy = -417.29226739 energy(sigma->0) = -417.29098274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) :-0.8330616E-01 (-0.5140619E-03)
number of electron 674.0000008 magnetization 1.7066731
augmentation part 200.1749769 magnetization 1.4217498
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.122633 electrons x Angstroem
Tr[quadrupol] -14405.108479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction -5.834231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65249E-01 rms(broyden)= 0.65248E-01
rms(prec ) = 0.67204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
22.1186 3.1070 3.0887 3.0887 1.8830 1.8830 1.4336 1.4336 1.3088 1.3088
0.8243 0.8243 0.8213 0.8213 0.6704 0.6704 0.6144 0.6144 0.5955 0.5955
0.3862 0.3862 0.3914 0.1240 0.3505 0.3262 0.3040 0.2961 0.2540 0.2533
0.2442 0.2344 0.2344 0.1960 0.1871 0.1842 0.1712 0.1687 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.81753896
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400085.58413707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05521458
PAW double counting = 61761.55731707 -60140.12023548
entropy T*S EENTRO = 0.00245506
eigenvalues EBANDS = -2479.91294754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37364658 eV
energy without entropy = -417.37610163 energy(sigma->0) = -417.37446493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12045
total energy-change (2. order) :-0.1486770E-01 (-0.7831115E-03)
number of electron 674.0000008 magnetization 1.2064275
augmentation part 200.1961037 magnetization 0.9120266
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.013442 electrons x Angstroem
Tr[quadrupol] -14403.334012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.398873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61652E-01 rms(broyden)= 0.61649E-01
rms(prec ) = 0.65158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
22.3225 4.5305 2.6003 2.6003 1.8909 1.8909 1.7279 1.7279 1.3300 1.3300
0.9012 0.9012 0.8286 0.8286 0.6703 0.6703 0.6376 0.6376 0.6102 0.6102
0.5264 0.3862 0.3862 0.3604 0.3604 0.1240 0.3095 0.3043 0.2912 0.2542
0.2484 0.2434 0.2344 0.2344 0.1960 0.1871 0.1842 0.1712 0.1687 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25333138
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400047.05450328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94292800
PAW double counting = 61774.45492531 -60153.10914058
entropy T*S EENTRO = 0.00189325
eigenvalues EBANDS = -2523.68909622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38851428 eV
energy without entropy = -417.39040753 energy(sigma->0) = -417.38914537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.1315240E-01 (-0.4280011E-03)
number of electron 674.0000008 magnetization 0.4978057
augmentation part 200.2034403 magnetization 0.2795821
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.036389 electrons x Angstroem
Tr[quadrupol] -14402.208256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 0.971185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51419E-01 rms(broyden)= 0.51418E-01
rms(prec ) = 0.56807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
22.7130 5.9054 2.7912 2.4278 2.4278 1.8905 1.8905 1.4200 1.4200 1.3682
0.8438 0.8438 0.6704 0.6704 0.8844 0.8844 0.8323 0.6098 0.6098 0.6161
0.6161 0.3862 0.3862 0.3983 0.1240 0.3630 0.3548 0.3041 0.3041 0.2841
0.2542 0.2456 0.2438 0.2342 0.2342 0.1960 0.1871 0.1842 0.1712 0.1687
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62335556
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400023.87378644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87832136
PAW double counting = 61784.74273429 -60163.47673644
entropy T*S EENTRO = 0.00150985
eigenvalues EBANDS = -2548.10821271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40166668 eV
energy without entropy = -417.40317653 energy(sigma->0) = -417.40216997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11431
total energy-change (2. order) :-0.9500985E-01 (-0.5134614E-03)
number of electron 674.0000008 magnetization 0.2391637
augmentation part 200.2101505 magnetization 0.1619915
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.064814 electrons x Angstroem
Tr[quadrupol] -14401.492620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction 4.630554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31810E-01 rms(broyden)= 0.31808E-01
rms(prec ) = 0.33845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
22.8956 6.6523 2.6864 2.6108 2.6108 1.8910 1.8910 1.4728 1.4728 1.1234
1.0734 1.0734 0.8477 0.8477 0.9245 0.6704 0.6704 0.6078 0.6078 0.6131
0.6131 0.5325 0.3862 0.3862 0.1240 0.3688 0.3688 0.3374 0.3026 0.3026
0.2780 0.2541 0.2451 0.2428 0.2343 0.2343 0.1960 0.1871 0.1842 0.1712
0.1687 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.28264085
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400008.19841963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75059597
PAW double counting = 61792.85452815 -60171.67595691
entropy T*S EENTRO = 0.00111217
eigenvalues EBANDS = -2567.32232498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49667653 eV
energy without entropy = -417.49778870 energy(sigma->0) = -417.49704726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11202
total energy-change (2. order) :-0.8245409E-01 (-0.3505452E-03)
number of electron 674.0000008 magnetization 0.2600791
augmentation part 200.2118355 magnetization 0.2452423
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.072737 electrons x Angstroem
Tr[quadrupol] -14401.188039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 3.677441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30544E-01 rms(broyden)= 0.30543E-01
rms(prec ) = 0.37224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
22.8877 7.1661 2.6235 2.6235 2.6415 1.8926 1.8926 1.5237 1.5237 1.2722
1.2722 0.9953 0.9953 0.8515 0.8515 0.6704 0.6704 0.6096 0.6096 0.6189
0.6189 0.5382 0.5018 0.3862 0.3862 0.1240 0.3634 0.3634 0.3176 0.3072
0.2996 0.2745 0.2542 0.2450 0.2429 0.2342 0.2342 0.1960 0.1871 0.1842
0.1712 0.1687 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32949560
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400002.87329998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66718926
PAW double counting = 61793.54241388 -60172.38481971
entropy T*S EENTRO = 0.00123750
eigenvalues EBANDS = -2571.67249502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57913062 eV
energy without entropy = -417.58036813 energy(sigma->0) = -417.57954312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11450
total energy-change (2. order) :-0.5853958E-01 (-0.3451368E-03)
number of electron 674.0000008 magnetization 0.1059811
augmentation part 200.2116013 magnetization 0.0911585
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.072260 electrons x Angstroem
Tr[quadrupol] -14400.830968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction 3.006529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22400E-01 rms(broyden)= 0.22398E-01
rms(prec ) = 0.23819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
23.1077 8.6998 2.7338 2.7338 1.8915 1.8915 1.9952 1.9952 1.6997 1.4237
1.4237 1.0739 1.0739 0.8455 0.8455 0.6704 0.6704 0.6569 0.6569 0.6085
0.6085 0.5790 0.5790 0.3862 0.3862 0.3737 0.3737 0.1240 0.3448 0.3059
0.3059 0.2960 0.2717 0.2541 0.2449 0.2427 0.2342 0.2342 0.1960 0.1871
0.1842 0.1712 0.1687 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.65858604
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -399997.68521040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61515346
PAW double counting = 61794.26929624 -60173.11305036
entropy T*S EENTRO = 0.00101461
eigenvalues EBANDS = -2576.19460763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63767020 eV
energy without entropy = -417.63868481 energy(sigma->0) = -417.63800840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11848
total energy-change (2. order) :-0.6363611E-01 (-0.3951813E-03)
number of electron 674.0000008 magnetization 0.0810328
augmentation part 200.2050809 magnetization 0.0951204
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.068905 electrons x Angstroem
Tr[quadrupol] -14400.493859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 2.661359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21891E-01 rms(broyden)= 0.21890E-01
rms(prec ) = 0.24598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
23.3783 7.7796 2.7630 1.8986 1.8986 2.0930 1.8533 1.8533 1.2389 1.2389
0.8260 0.8260 0.8404 0.8404 0.6266 0.6266 0.5973 0.5973 0.5225 0.5225
0.4728 0.3790 0.3790 0.1292 0.3463 0.3092 0.3092 0.2956 0.2932 0.1659
0.1700 0.1714 0.1851 0.1905 0.2012 0.2694 0.2497 0.2345 0.2345 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.31342991
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -399993.10920701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56829512
PAW double counting = 61792.32322768 -60171.12603153
entropy T*S EENTRO = 0.00099445
eigenvalues EBANDS = -2580.48316278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70130631 eV
energy without entropy = -417.70230076 energy(sigma->0) = -417.70163779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) :-0.1707404E-02 (-0.1032862E-03)
number of electron 674.0000008 magnetization 0.0684337
augmentation part 200.1941455 magnetization 0.0910350
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.038038 electrons x Angstroem
Tr[quadrupol] -14400.831517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.355693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14059E-01 rms(broyden)= 0.14057E-01
rms(prec ) = 0.15276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
23.2809 9.1179 2.7570 1.9276 1.9276 2.2299 2.2299 1.5846 1.2659 1.2659
1.1368 0.8174 0.8174 0.7547 0.7547 0.6304 0.6304 0.6513 0.5627 0.5627
0.4731 0.1248 0.3996 0.3709 0.3613 0.1659 0.1696 0.1721 0.1850 0.1900
0.2001 0.3158 0.3131 0.2949 0.2949 0.2776 0.2638 0.2499 0.2344 0.2344
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00786030
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400002.20606809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60060763
PAW double counting = 61783.90090323 -60162.61719786
entropy T*S EENTRO = 0.00110999
eigenvalues EBANDS = -2570.20137677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70301371 eV
energy without entropy = -417.70412370 energy(sigma->0) = -417.70338371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) :-0.4620707E-01 (-0.1073959E-03)
number of electron 674.0000008 magnetization -0.0061389
augmentation part 200.1892374 magnetization 0.0104285
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.042268 electrons x Angstroem
Tr[quadrupol] -14400.748522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 3.019763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12618E-01 rms(broyden)= 0.12618E-01
rms(prec ) = 0.13820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
23.3864 9.7684 2.8265 2.3249 2.3249 1.9012 1.9012 1.4016 1.4016 1.3664
1.3664 0.8205 0.8205 0.7255 0.7255 0.6405 0.6405 0.6519 0.6231 0.6231
0.5324 0.4282 0.3961 0.1205 0.3702 0.3510 0.3112 0.3112 0.2952 0.2952
0.1659 0.1695 0.1722 0.1850 0.1898 0.1999 0.2735 0.2492 0.2492 0.2344
0.2344 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.67192090
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400001.02077060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56125948
PAW double counting = 61782.25790276 -60160.94441681
entropy T*S EENTRO = 0.00121584
eigenvalues EBANDS = -2573.08748019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74922078 eV
energy without entropy = -417.75043662 energy(sigma->0) = -417.74962606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) :-0.2978068E-01 (-0.4593365E-04)
number of electron 674.0000008 magnetization -0.0636128
augmentation part 200.1871370 magnetization -0.0433243
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.028302 electrons x Angstroem
Tr[quadrupol] -14400.722325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.599787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95452E-02 rms(broyden)= 0.95442E-02
rms(prec ) = 0.12566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
23.4434 10.2783 2.8382 2.3680 2.3680 1.8827 1.8827 1.5353 1.5353 1.3819
1.3819 0.8223 0.8223 0.8081 0.8081 0.6322 0.6322 0.6520 0.6520 0.5791
0.5791 0.4625 0.4197 0.1215 0.3693 0.3693 0.3472 0.1659 0.1696 0.1721
0.1850 0.1898 0.1999 0.3099 0.2955 0.2955 0.2975 0.2731 0.2491 0.2491
0.2345 0.2345 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.25197366
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400001.79244236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53362749
PAW double counting = 61781.41375607 -60160.10131574
entropy T*S EENTRO = 0.00110896
eigenvalues EBANDS = -2570.89685737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77900146 eV
energy without entropy = -417.78011042 energy(sigma->0) = -417.77937112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.3099604E-01 (-0.2987990E-04)
number of electron 674.0000008 magnetization -0.0583113
augmentation part 200.1886018 magnetization -0.0313676
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.014393 electrons x Angstroem
Tr[quadrupol] -14400.725089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.727685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15257E-01 rms(broyden)= 0.15257E-01
rms(prec ) = 0.22463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
23.4071 10.7168 2.7653 2.4822 2.4822 1.8967 1.8967 1.5675 1.5675 1.4301
1.4301 1.0057 0.8224 0.8224 0.6405 0.6405 0.7280 0.6759 0.6759 0.5586
0.5586 0.5621 0.4207 0.4207 0.1230 0.3642 0.3642 0.1659 0.1696 0.1721
0.1850 0.1900 0.2005 0.3215 0.3116 0.2959 0.2959 0.2886 0.2722 0.2344
0.2344 0.2484 0.2484 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37988838
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400002.36354353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50083811
PAW double counting = 61781.26520957 -60159.96955545
entropy T*S EENTRO = 0.00114702
eigenvalues EBANDS = -2569.43512944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80999750 eV
energy without entropy = -417.81114452 energy(sigma->0) = -417.81037984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.2486842E-01 (-0.2223168E-04)
number of electron 674.0000008 magnetization 0.0352049
augmentation part 200.1893198 magnetization 0.0608033
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.005515 electrons x Angstroem
Tr[quadrupol] -14400.747991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.262355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13754E-01 rms(broyden)= 0.13754E-01
rms(prec ) = 0.20453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
20.9492 7.5185 2.0556 2.0556 2.3263 2.3263 2.2417 1.2475 1.2475 1.0803
1.0803 0.7724 0.7724 0.7631 0.7631 0.6065 0.6065 0.6434 0.6434 0.6256
0.4755 0.1104 0.3795 0.3795 0.3503 0.1658 0.1737 0.1694 0.1888 0.2006
0.2118 0.3163 0.3066 0.2938 0.2831 0.2703 0.2342 0.2507 0.2432 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91456366
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400003.06756296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47576327
PAW double counting = 61781.30480083 -60160.01765650
entropy T*S EENTRO = 0.00119036
eigenvalues EBANDS = -2568.25711242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83486592 eV
energy without entropy = -417.83605628 energy(sigma->0) = -417.83526271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10933
total energy-change (2. order) : 0.5605730E-02 (-0.1950850E-04)
number of electron 674.0000008 magnetization 0.0471425
augmentation part 200.1897057 magnetization 0.0555383
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.006649 electrons x Angstroem
Tr[quadrupol] -14400.855771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.316338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95841E-02 rms(broyden)= 0.95824E-02
rms(prec ) = 0.11288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
20.8800 9.3910 2.0122 2.0122 2.4494 2.4494 2.3163 1.5207 1.1692 1.1692
0.9413 0.8322 0.8322 0.7008 0.7008 0.5884 0.5884 0.6346 0.6346 0.6284
0.5690 0.0786 0.4123 0.3893 0.3580 0.3580 0.1658 0.1705 0.1697 0.1866
0.1983 0.2111 0.3102 0.3102 0.2930 0.2774 0.2700 0.2347 0.2455 0.2455
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96854658
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400005.22607094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48441573
PAW double counting = 61782.32744545 -60161.04863397
entropy T*S EENTRO = 0.00120208
eigenvalues EBANDS = -2566.14731296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82926019 eV
energy without entropy = -417.83046227 energy(sigma->0) = -417.82966089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.1992583E-01 (-0.1844870E-04)
number of electron 674.0000008 magnetization -0.0184655
augmentation part 200.1885730 magnetization -0.0192118
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.001134 electrons x Angstroem
Tr[quadrupol] -14400.873090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.057343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82163E-02 rms(broyden)= 0.82160E-02
rms(prec ) = 0.10053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
21.0106 9.6405 2.5345 2.5345 1.9771 1.9771 2.2556 1.6278 1.2219 1.2219
1.0123 0.7068 0.7068 0.8726 0.8726 0.7247 0.5459 0.5459 0.6199 0.6199
0.6066 0.4817 0.0757 0.3899 0.3727 0.3727 0.3197 0.3197 0.3087 0.2956
0.1658 0.1863 0.1696 0.1707 0.1979 0.2177 0.2662 0.2727 0.2346 0.2466
0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59486686
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400006.14758549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46634436
PAW double counting = 61781.78963484 -60160.51049988
entropy T*S EENTRO = 0.00123695
eigenvalues EBANDS = -2564.85433150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84918602 eV
energy without entropy = -417.85042297 energy(sigma->0) = -417.84959834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9155
total energy-change (2. order) :-0.3750450E-02 (-0.6833973E-05)
number of electron 674.0000008 magnetization -0.0422352
augmentation part 200.1894543 magnetization -0.0336689
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.008245 electrons x Angstroem
Tr[quadrupol] -14400.937142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.490643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66580E-02 rms(broyden)= 0.66578E-02
rms(prec ) = 0.83800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
21.0143 9.9875 2.6133 2.6133 1.9933 1.9933 2.2373 1.8834 1.2666 1.2666
1.1616 0.8872 0.8872 0.7400 0.7400 0.6896 0.6685 0.6685 0.5562 0.5562
0.6058 0.5388 0.0658 0.4239 0.3846 0.3775 0.3477 0.1658 0.1696 0.1696
0.1862 0.1967 0.2063 0.3189 0.3102 0.2983 0.2831 0.2708 0.2623 0.2350
0.2417 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16156461
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400007.45336817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46230055
PAW double counting = 61781.11187142 -60159.83787490
entropy T*S EENTRO = 0.00121164
eigenvalues EBANDS = -2563.10978946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85293647 eV
energy without entropy = -417.85414811 energy(sigma->0) = -417.85334035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8690
total energy-change (2. order) :-0.2886581E-02 (-0.6975122E-05)
number of electron 674.0000008 magnetization -0.0078600
augmentation part 200.1900487 magnetization 0.0032885
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.014914 electrons x Angstroem
Tr[quadrupol] -14400.977940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.110032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35841E-02 rms(broyden)= 0.35836E-02
rms(prec ) = 0.40109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
21.1625 10.6517 2.7294 2.7294 1.8790 1.8790 2.2298 1.8922 1.4796 1.1990
1.1990 0.9962 0.9962 0.7384 0.7384 0.7276 0.7276 0.5622 0.5622 0.6282
0.6282 0.5626 0.5033 0.0666 0.3899 0.3842 0.3564 0.3446 0.1658 0.1697
0.1697 0.1863 0.1968 0.2060 0.3113 0.3057 0.2952 0.2810 0.2702 0.2574
0.2349 0.2401 0.2447 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54217102
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400008.61781029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45918482
PAW double counting = 61780.45371462 -60159.18204602
entropy T*S EENTRO = 0.00124951
eigenvalues EBANDS = -2561.32343456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85582305 eV
energy without entropy = -417.85707256 energy(sigma->0) = -417.85623955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7991
total energy-change (2. order) :-0.1419770E-02 (-0.3821476E-05)
number of electron 674.0000008 magnetization 0.0052599
augmentation part 200.1895267 magnetization 0.0095822
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.017164 electrons x Angstroem
Tr[quadrupol] -14400.982529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.482335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16738E-02 rms(broyden)= 0.16733E-02
rms(prec ) = 0.18229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
12.8808 10.6166 2.5358 2.5358 1.5835 1.5835 1.7469 1.7072 1.7072 1.2157
0.9421 0.7819 0.7447 0.7447 0.6370 0.6370 0.6707 0.6707 0.5308 0.5308
0.0546 0.4098 0.3823 0.3484 0.3484 0.1696 0.1696 0.1658 0.1858 0.2021
0.3104 0.3068 0.2993 0.2343 0.2365 0.2424 0.2465 0.2559 0.2783 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.16986638
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400009.17015346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45947438
PAW double counting = 61780.52909850 -60159.25498350
entropy T*S EENTRO = 0.00123556
eigenvalues EBANDS = -2560.40292852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85724282 eV
energy without entropy = -417.85847838 energy(sigma->0) = -417.85765467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7735
total energy-change (2. order) :-0.8717494E-03 (-0.3249397E-05)
number of electron 674.0000008 magnetization -0.0024758
augmentation part 200.1885414 magnetization -0.0017187
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.021272 electrons x Angstroem
Tr[quadrupol] -14401.033091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.138961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26542E-02 rms(broyden)= 0.26538E-02
rms(prec ) = 0.38559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
13.3101 10.5651 3.0075 2.3639 1.5880 1.5880 1.9463 1.9463 1.4262 1.2012
0.9855 0.8317 0.8317 0.8330 0.6130 0.6130 0.6898 0.6898 0.5729 0.5458
0.5458 0.0561 0.4052 0.3822 0.3484 0.3484 0.1658 0.1697 0.1697 0.1857
0.2016 0.3116 0.3009 0.2871 0.2706 0.2645 0.2531 0.2466 0.2412 0.2340
0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51323596
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400009.82836871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46074663
PAW double counting = 61780.57034861 -60159.29241012
entropy T*S EENTRO = 0.00121833
eigenvalues EBANDS = -2560.09403312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85811457 eV
energy without entropy = -417.85933290 energy(sigma->0) = -417.85852068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7023
total energy-change (2. order) :-0.6297238E-03 (-0.1680484E-05)
number of electron 674.0000008 magnetization -0.0006764
augmentation part 200.1886405 magnetization 0.0011291
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.023693 electrons x Angstroem
Tr[quadrupol] -14401.087978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.985818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98488E-03 rms(broyden)= 0.98431E-03
rms(prec ) = 0.11918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
13.2436 11.0456 3.2738 2.2577 1.5828 1.5828 2.0617 1.8186 1.8186 1.2520
1.0879 0.8047 0.8047 0.8405 0.6283 0.6283 0.6630 0.6630 0.6537 0.5769
0.5769 0.0539 0.4102 0.3822 0.1698 0.1698 0.1658 0.1858 0.1982 0.3494
0.3494 0.3479 0.3112 0.2996 0.2871 0.2341 0.2364 0.2407 0.2472 0.2522
0.2706 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66637498
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400010.62929346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46109585
PAW double counting = 61780.42518185 -60159.14692984
entropy T*S EENTRO = 0.00123535
eigenvalues EBANDS = -2559.44755687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85874429 eV
energy without entropy = -417.85997964 energy(sigma->0) = -417.85915608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6066
total energy-change (2. order) :-0.3428140E-03 (-0.7932235E-06)
number of electron 674.0000008 magnetization -0.0060831
augmentation part 200.1886974 magnetization -0.0050826
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.024182 electrons x Angstroem
Tr[quadrupol] -14401.107934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.933983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86080E-03 rms(broyden)= 0.86022E-03
rms(prec ) = 0.11150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
13.2264 11.1960 3.3184 2.2575 2.2575 1.6033 1.6033 1.8828 1.8828 1.2938
1.0743 0.8583 0.8583 0.8063 0.8063 0.6577 0.6577 0.6593 0.6593 0.5693
0.5693 0.0495 0.4594 0.4050 0.3820 0.3493 0.3493 0.1658 0.1698 0.1698
0.1839 0.1948 0.3111 0.3021 0.2936 0.2737 0.2691 0.2291 0.2358 0.2383
0.2537 0.2520 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71820918
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400010.93480251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46120593
PAW double counting = 61780.32902854 -60159.04982404
entropy T*S EENTRO = 0.00124888
eigenvalues EBANDS = -2559.19530093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85908711 eV
energy without entropy = -417.86033599 energy(sigma->0) = -417.85950340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5294
total energy-change (2. order) :-0.1600868E-03 (-0.3346448E-06)
number of electron 674.0000008 magnetization -0.0044940
augmentation part 200.1888522 magnetization -0.0027914
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.024614 electrons x Angstroem
Tr[quadrupol] -14401.121187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.950699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71812E-03 rms(broyden)= 0.71755E-03
rms(prec ) = 0.99914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
13.4419 11.1728 3.9463 2.3583 2.3583 1.5880 1.5880 1.8050 1.8050 1.2706
1.0883 1.0883 0.9092 0.8089 0.8089 0.7188 0.7188 0.6339 0.6339 0.6114
0.5787 0.5033 0.5033 0.0514 0.3828 0.3810 0.3482 0.3482 0.1658 0.1698
0.1698 0.1842 0.1949 0.3110 0.3036 0.2933 0.2737 0.2690 0.2303 0.2352
0.2389 0.2464 0.2533 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70149267
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400011.15778559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46100468
PAW double counting = 61780.30147405 -60159.02261685
entropy T*S EENTRO = 0.00124208
eigenvalues EBANDS = -2558.95520608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85924719 eV
energy without entropy = -417.86048927 energy(sigma->0) = -417.85966122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4210
total energy-change (2. order) :-0.8747823E-04 (-0.1959171E-06)
number of electron 674.0000008 magnetization -0.0058231
augmentation part 200.1888398 magnetization -0.0045526
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.025347 electrons x Angstroem
Tr[quadrupol] -14401.133876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -0.978985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31918E-03 rms(broyden)= 0.31788E-03
rms(prec ) = 0.36162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
12.3666 11.3750 4.2804 2.3082 2.3082 2.1026 1.5616 0.8806 0.8806 1.1912
1.0602 1.0602 0.8744 0.6406 0.6406 0.7311 0.6784 0.6784 0.6021 0.0430
0.5395 0.4882 0.4431 0.3853 0.3641 0.1657 0.1686 0.1827 0.1949 0.3406
0.3118 0.2997 0.2942 0.2277 0.2765 0.2696 0.2549 0.2410 0.2410 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67320629
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400011.40963289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46126001
PAW double counting = 61780.35094668 -60159.07223821
entropy T*S EENTRO = 0.00124008
eigenvalues EBANDS = -2558.67526447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85933467 eV
energy without entropy = -417.86057475 energy(sigma->0) = -417.85974803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3859
total energy-change (2. order) :-0.6575137E-04 (-0.1179098E-06)
number of electron 674.0000008 magnetization 0.0004551
augmentation part 200.1888522 magnetization 0.0019521
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.026142 electrons x Angstroem
Tr[quadrupol] -14401.140825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.087708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42467E-03 rms(broyden)= 0.42371E-03
rms(prec ) = 0.53695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
11.9707 11.9707 4.4167 2.3516 2.3516 2.1320 1.6009 1.2882 0.9088 0.9088
1.0822 1.0822 0.8746 0.6385 0.6385 0.6949 0.6949 0.7156 0.7156 0.0472
0.5940 0.5527 0.4704 0.4051 0.3826 0.1657 0.1686 0.1808 0.1914 0.3513
0.2170 0.3228 0.3083 0.2940 0.2940 0.2391 0.2424 0.2453 0.2549 0.2747
0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56448220
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400011.61650969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46141934
PAW double counting = 61780.36631779 -60159.08798996
entropy T*S EENTRO = 0.00123760
eigenvalues EBANDS = -2558.35950555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85940042 eV
energy without entropy = -417.86063802 energy(sigma->0) = -417.85981296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3967
total energy-change (2. order) :-0.3212519E-04 (-0.1178212E-06)
number of electron 674.0000008 magnetization 0.0014709
augmentation part 200.1887419 magnetization 0.0016056
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.026487 electrons x Angstroem
Tr[quadrupol] -14401.142747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.181084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44127E-03 rms(broyden)= 0.44037E-03
rms(prec ) = 0.61093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
12.0304 12.0304 4.5317 2.3990 2.3990 2.1308 1.5986 1.5986 0.8994 0.8994
1.0769 1.0769 0.8960 0.6396 0.6396 0.7872 0.7872 0.6814 0.6814 0.0459
0.5939 0.5503 0.4627 0.4627 0.3935 0.3742 0.3493 0.1658 0.1684 0.1800
0.1875 0.3202 0.3072 0.2167 0.2920 0.2796 0.2694 0.2358 0.2400 0.2549
0.2549 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47110524
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400011.75960456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46187102
PAW double counting = 61780.41534951 -60159.13659923
entropy T*S EENTRO = 0.00123689
eigenvalues EBANDS = -2558.12393927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85943255 eV
energy without entropy = -417.86066944 energy(sigma->0) = -417.85984485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3514
total energy-change (2. order) :-0.4529455E-04 (-0.8061058E-07)
number of electron 674.0000008 magnetization 0.0004735
augmentation part 200.1886944 magnetization 0.0003512
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.027047 electrons x Angstroem
Tr[quadrupol] -14401.142335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.367441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52331E-03 rms(broyden)= 0.52254E-03
rms(prec ) = 0.75772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
12.3079 12.1846 4.6585 2.4177 2.4177 2.1367 1.8056 1.6046 0.9133 0.9133
1.0693 1.0693 0.9547 0.9120 0.6375 0.6375 0.7717 0.7143 0.7143 0.0496
0.5952 0.5757 0.5710 0.4713 0.3964 0.3776 0.1657 0.1685 0.1786 0.1870
0.3593 0.3445 0.2099 0.3194 0.3067 0.2920 0.2799 0.2302 0.2694 0.2556
0.2436 0.2436 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28474743
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400011.91686032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46211944
PAW double counting = 61780.41790424 -60159.13918046
entropy T*S EENTRO = 0.00123791
eigenvalues EBANDS = -2557.78059392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85947784 eV
energy without entropy = -417.86071575 energy(sigma->0) = -417.85989048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2953
total energy-change (2. order) :-0.2963893E-04 (-0.3649217E-07)
number of electron 674.0000008 magnetization 0.0005975
augmentation part 200.1887139 magnetization 0.0006611
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.027256 electrons x Angstroem
Tr[quadrupol] -14401.142574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.459359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32836E-03 rms(broyden)= 0.32713E-03
rms(prec ) = 0.48349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
12.9073 11.9702 4.7878 2.4798 2.4798 2.1515 2.0276 1.6480 1.2798 0.9207
0.9207 1.0215 1.0215 0.8876 0.6372 0.6372 0.7727 0.7098 0.7098 0.0510
0.6407 0.6189 0.5787 0.4800 0.3970 0.3817 0.3742 0.1658 0.1685 0.1777
0.1868 0.1839 0.3485 0.2168 0.3194 0.2399 0.2430 0.2442 0.2541 0.3064
0.2930 0.2930 0.2702 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19282870
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400011.99210189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46215408
PAW double counting = 61780.39434977 -60159.11565771
entropy T*S EENTRO = 0.00123639
eigenvalues EBANDS = -2557.61346466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85950748 eV
energy without entropy = -417.86074387 energy(sigma->0) = -417.85991961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2831
total energy-change (2. order) :-0.1556985E-04 (-0.2875439E-07)
number of electron 674.0000008 magnetization 0.0006804
augmentation part 200.1887244 magnetization 0.0006602
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.027492 electrons x Angstroem
Tr[quadrupol] -14401.138053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.636011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22259E-03 rms(broyden)= 0.22079E-03
rms(prec ) = 0.33332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
10.4340 4.7608 4.2037 2.5740 2.5740 2.0597 1.7185 1.6473 1.3495 1.0500
1.0500 0.8450 0.8450 0.8094 0.7298 0.7298 0.6453 0.5897 0.0356 0.5272
0.4974 0.3990 0.3990 0.1658 0.1687 0.1730 0.1899 0.3656 0.3483 0.3440
0.2132 0.3158 0.2967 0.2878 0.2311 0.2747 0.2679 0.2540 0.2456 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01617641
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400012.06019208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46219068
PAW double counting = 61780.38194940 -60159.10334998
entropy T*S EENTRO = 0.00123847
eigenvalues EBANDS = -2557.36868380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85952305 eV
energy without entropy = -417.86076152 energy(sigma->0) = -417.85993587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2676
total energy-change (2. order) :-0.1578061E-04 (-0.2018497E-07)
number of electron 674.0000008 magnetization 0.0001269
augmentation part 200.1887504 magnetization 0.0000555
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.027577 electrons x Angstroem
Tr[quadrupol] -14401.135984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.723370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10167E-03 rms(broyden)= 0.97663E-04
rms(prec ) = 0.13756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
10.4698 4.9408 4.1923 3.0690 2.4072 2.1481 1.7409 1.6021 1.4486 1.0850
1.0850 0.8584 0.8584 0.8095 0.7352 0.7352 0.6508 0.5991 0.0327 0.5294
0.4884 0.4306 0.3971 0.3971 0.1657 0.1687 0.1726 0.1896 0.3599 0.3485
0.3312 0.2072 0.3117 0.2975 0.2289 0.2797 0.2409 0.2450 0.2534 0.2622
0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92881713
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400012.09284417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46215087
PAW double counting = 61780.37799554 -60159.09955414
entropy T*S EENTRO = 0.00123904
eigenvalues EBANDS = -2557.24849093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85953883 eV
energy without entropy = -417.86077787 energy(sigma->0) = -417.85995184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2428
total energy-change (2. order) :-0.9325915E-05 (-0.1237491E-07)
number of electron 674.0000008 magnetization 0.0001269
augmentation part 200.1887504 magnetization 0.0000555
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.027260 electrons x Angstroem
Tr[quadrupol] -14401.178601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.890210 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76197845
Ewald energy TEWEN = 350121.86051453
-Hartree energ DENC = -400012.10272296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46209736
PAW double counting = 61780.37245145 -60159.09407127
entropy T*S EENTRO = 0.00124034
eigenvalues EBANDS = -2558.07166937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85954816 eV
energy without entropy = -417.86078850 energy(sigma->0) = -417.85996161
--------------------------------------------------------------------------------------------------------
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 -73.8915 2 -73.8870 3 -73.8947 4 -73.8810 5 -73.8957
6 -73.8696 7 -73.8881 8 -73.8948 9 -73.8671 10 -73.8851
11 -73.8826 12 -73.8839 13 -73.8711 14 -73.8773 15 -73.8878
16 -73.8781 17 -74.3995 18 -74.3979 19 -74.4060 20 -74.3922
21 -74.3949 22 -74.3961 23 -74.3969 24 -74.3772 25 -74.4040
26 -74.4094 27 -74.3908 28 -74.3771 29 -74.4140 30 -74.4020
31 -74.3717 32 -74.4085 33 -74.3956 34 -74.3712 35 -74.4125
36 -74.3880 37 -74.3773 38 -74.3876 39 -74.3875 40 -74.3813
41 -74.3931 42 -74.4030 43 -74.4038 44 -74.3887 45 -74.3890
46 -74.3934 47 -74.3920 48 -74.3792 49 -73.9845 50 -73.8482
51 -74.1025 52 -73.8604 53 -73.8781 54 -73.8923 55 -73.8740
56 -73.9005 57 -73.8542 58 -73.8684 59 -73.8844 60 -73.8935
61 -73.9029 62 -73.8814 63 -73.9101 64 -73.8980 65 -40.9430
66 -40.7793 67 -39.9981 68 -40.4819 69 -77.5116 70 -77.0113
71 -76.3785 72 -76.3591 73 -94.6367
E-fermi : -0.2272 XC(G=0): -5.1679 alpha+bet : -5.3851
Fermi energy: -0.2271524518
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.0502 1.00000
3 -21.4046 1.00000
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390 2.8522 0.00000
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400 4.3579 0.00000
401 4.4525 0.00000
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405 5.1118 0.00000
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407 5.2633 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64033
E6 (eV) : -19.8934
E8 (eV) : -17.7469
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65221 1353.65221 1353.65221
Ewald 385812.08747385037.96124************ -270.93287 185.69588 155.92515
Hartree395987.57153395367.33361************ -134.49899 140.55024 174.17887
E(xc) -2990.44041 -2990.98954 -3010.30096 -0.54026 0.16268 -0.17693
Local ************************799880.49570 380.19174 -321.59964 -335.19768
n-local 307.55205 307.55803 242.46897 -0.47077 -0.30766 -0.45897
augment 3336.16411 3336.28950 3451.55646 1.02801 -0.52568 0.13409
Kinetic 9848.67302 9853.55667 10179.88830 25.35915 -4.52577 5.95395
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61654 -39.55155 -26.57566 0.00602 -0.01488 -0.03605
-------------------------------------------------------------------------------------
Total -66.52940 -66.77059 -0.08214 0.14203 -0.56483 0.32242
in kB -34.46602 -34.59097 -0.04255 0.07358 -0.29261 0.16703
external pressure = -23.03 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.112E+01 0.106E+01 -.784E+03 -.114E+01 -.102E+01 0.784E+03 0.185E-01 -.391E-01 0.439E+00 -.138E-03 0.151E-02 0.199E-01
0.149E+01 -.146E+02 -.759E+03 -.155E+01 0.147E+02 0.759E+03 0.597E-01 -.541E-01 0.544E+00 0.328E-03 0.321E-03 0.200E-01
-.354E+01 0.484E+01 -.783E+03 0.355E+01 -.484E+01 0.783E+03 -.812E-02 0.595E-02 0.365E+00 0.144E-02 0.100E-02 0.195E-01
-.261E+02 0.271E+02 -.239E+04 0.263E+02 -.274E+02 0.239E+04 -.223E+00 0.229E+00 0.198E+01 -.308E-03 0.157E-03 0.635E-02
0.114E+02 0.751E+02 -.258E+04 -.113E+02 -.754E+02 0.257E+04 -.842E-01 0.361E+00 0.994E+00 -.106E-02 0.503E-03 0.632E-02
0.631E+02 0.374E+02 -.247E+04 -.635E+02 -.377E+02 0.247E+04 0.446E+00 0.340E+00 0.230E+01 -.103E-02 -.312E-03 0.512E-02
-.288E+02 0.587E+02 -.259E+04 0.288E+02 -.588E+02 0.259E+04 -.242E-01 0.897E-01 0.625E+00 0.547E-03 0.457E-03 0.612E-02
0.114E+02 -.845E+02 -.251E+04 -.113E+02 0.850E+02 0.250E+04 -.125E+00 -.498E+00 0.852E+00 -.254E-03 -.341E-03 0.624E-02
0.514E+01 -.214E+02 -.262E+04 -.516E+01 0.214E+02 0.262E+04 0.202E-01 -.159E-01 0.890E+00 0.568E-03 0.477E-04 0.616E-02
0.445E+02 -.471E+02 -.258E+04 -.447E+02 0.474E+02 0.258E+04 0.150E+00 -.261E+00 0.727E+00 -.238E-03 -.128E-02 0.604E-02
0.280E+01 0.996E+01 -.263E+04 -.280E+01 -.100E+02 0.263E+04 0.292E-02 0.398E-01 0.943E+00 -.257E-03 -.430E-03 0.654E-02
0.274E+02 0.371E+02 -.262E+04 -.275E+02 -.373E+02 0.262E+04 0.116E+00 0.273E+00 0.110E+01 -.512E-03 0.806E-03 0.549E-02
0.293E+02 0.922E+01 -.261E+04 -.296E+02 -.923E+01 0.261E+04 0.293E+00 0.111E-01 0.106E+01 0.291E-03 -.476E-03 0.502E-02
-.103E+02 0.189E+02 -.263E+04 0.103E+02 -.189E+02 0.263E+04 -.501E-02 0.126E-01 0.932E+00 0.103E-02 0.761E-03 0.536E-02
-.584E+02 0.121E+02 -.256E+04 0.586E+02 -.121E+02 0.256E+04 -.199E+00 0.104E-01 0.704E+00 0.109E-02 -.351E-04 0.546E-02
-.633E+01 -.214E+01 -.263E+04 0.635E+01 0.213E+01 0.263E+04 -.171E-01 0.162E-01 0.955E+00 -.524E-03 0.298E-03 0.627E-02
-.432E+02 -.637E+02 -.255E+04 0.433E+02 0.637E+02 0.255E+04 -.103E+00 -.330E-01 0.379E+00 0.270E-03 -.199E-04 0.595E-02
-.143E+01 -.340E+02 -.262E+04 0.148E+01 0.340E+02 0.262E+04 -.521E-01 -.129E-01 0.928E+00 0.217E-03 0.789E-03 0.592E-02
-.143E+02 -.240E+02 -.262E+04 0.142E+02 0.240E+02 0.262E+04 0.193E-01 0.362E-02 0.953E+00 0.244E-03 -.926E-03 0.581E-02
-.573E+02 0.802E+02 -.280E+03 0.621E+02 -.867E+02 0.279E+03 -.487E+01 0.645E+01 0.145E+01 -.271E-04 0.249E-04 -.524E-03
-.487E+02 -.745E+02 -.269E+03 0.526E+02 0.811E+02 0.266E+03 -.384E+01 -.644E+01 0.276E+01 -.236E-04 -.246E-04 -.512E-03
-.436E+02 0.648E+01 -.311E+03 0.513E+02 -.698E+01 0.312E+03 -.768E+01 0.459E+00 -.100E+01 -.146E-03 -.727E-05 -.567E-03
0.391E+02 -.869E+02 -.316E+03 -.414E+02 0.948E+02 0.316E+03 0.227E+01 -.786E+01 -.485E+00 -.129E-04 -.133E-03 -.560E-03
0.116E+01 0.332E+02 -.173E+04 -.375E+02 -.333E+02 0.175E+04 0.362E+02 0.284E-01 -.181E+02 -.193E-03 -.170E-04 -.344E-02
0.147E+03 0.479E+02 -.187E+04 -.173E+03 -.829E+02 0.187E+04 0.257E+02 0.349E+02 -.216E+01 -.342E-03 -.123E-03 -.381E-02
-.313E+03 0.336E+02 -.145E+04 0.362E+03 -.350E+02 0.144E+04 -.492E+02 0.152E+01 0.805E+01 -.145E-04 -.669E-04 -.324E-02
0.149E+03 -.245E+03 -.145E+04 -.174E+03 0.286E+03 0.146E+04 0.255E+02 -.418E+02 -.641E+01 -.105E-03 -.279E-04 -.326E-02
0.911E+02 0.199E+03 -.150E+04 -.950E+02 -.207E+03 0.150E+04 0.346E+01 0.752E+01 -.173E+01 -.676E-04 -.544E-04 -.321E-02
-----------------------------------------------------------------------------------------------
-.277E+02 0.482E+01 0.171E+02 0.114E-12 0.256E-12 -.136E-10 0.277E+02 -.482E+01 -.178E+02 -.874E-03 -.410E-03 0.789E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05620 6.38913 29.04988 -0.000561 0.000897 -0.056949
9.67139 8.78782 29.04734 0.001163 -0.002957 -0.052053
8.28660 6.38958 29.04871 0.000419 0.000040 -0.064890
6.89948 8.79015 29.04377 -0.000159 -0.000401 -0.067336
12.44331 3.98762 0.00496 -0.001812 -0.001710 -0.051397
11.05739 1.58881 29.04933 -0.006333 -0.002370 -0.065764
9.67216 3.98722 29.04673 -0.000572 -0.002685 -0.067241
2.74286 1.58912 0.00682 -0.002497 -0.001228 -0.052529
15.21328 8.79038 29.04376 0.000701 0.006501 -0.062268
13.82724 6.38841 29.05147 -0.000627 0.005010 -0.054740
12.44256 8.78841 29.04637 0.000496 0.000115 -0.063472
5.51279 6.38931 29.04754 0.003025 0.001938 -0.059685
8.28623 1.58614 29.04820 0.006418 -0.001477 -0.066682
6.89933 3.98667 29.04729 0.004255 -0.000361 -0.053468
5.51278 1.58646 0.00334 0.004357 -0.003096 -0.055009
4.12622 3.98682 0.00487 0.001290 -0.000345 -0.063757
12.44329 7.18587 2.28498 -0.001144 -0.005673 0.057011
11.05978 4.78712 2.28608 0.004730 0.005614 0.048099
9.67304 7.18678 2.28746 0.000979 0.001002 0.060165
13.83286 4.78525 2.29862 0.017651 -0.011100 0.091070
11.05710 9.58677 2.28607 -0.007192 0.000033 0.055555
4.13057 2.39043 2.30432 -0.008837 0.017569 0.076943
8.28906 9.58941 2.28364 0.007191 0.002112 0.050954
12.45414 2.39159 2.29847 0.024705 0.014157 0.071982
8.28708 4.78583 2.27797 0.006477 0.010486 0.041947
6.90112 7.18909 2.27755 0.007298 0.002974 0.047399
5.51375 4.78618 2.28534 -0.020212 -0.006326 0.075252
15.21461 7.18549 2.27936 0.002423 -0.018969 0.060799
9.67498 2.38710 2.28468 0.007903 -0.007303 0.049128
13.82921 9.58951 2.28365 0.008181 0.007286 0.046051
6.89618 2.38789 2.28529 -0.017109 0.006945 0.054791
16.60348 9.59298 2.27880 0.000862 0.006148 0.045625
5.50527 3.18874 4.55971 -0.015954 -0.003950 -0.023652
4.13047 5.58372 4.55589 0.000577 0.006912 -0.010345
2.75920 3.19285 4.59147 0.008536 0.010440 0.009218
12.44266 5.58359 4.54945 0.000964 0.003032 0.005747
6.90233 0.78624 4.54362 0.003923 0.007574 -0.001496
11.06143 7.98460 4.54448 0.003964 0.008235 -0.001773
4.12808 0.78041 4.55170 0.000551 0.007280 0.004770
13.83396 7.98971 4.53491 0.001932 0.003626 0.003483
9.67490 5.57949 4.54364 0.003445 0.005329 -0.010310
8.29142 3.17735 4.52867 -0.003272 0.010639 0.007140
6.90694 5.59217 4.52612 -0.003632 -0.000520 0.008154
11.06681 3.18010 4.54312 -0.005692 0.008253 0.004932
8.28608 7.98940 4.53855 0.001207 0.004620 -0.001520
1.36094 0.79015 4.54471 -0.004504 0.002698 -0.001506
5.51372 7.99691 4.52431 -0.002942 -0.001341 0.004821
9.67640 0.78662 4.54609 -0.000916 0.004439 -0.001908
6.90753 3.98109 6.78017 0.014948 0.000060 -0.062352
5.51648 1.56246 6.84408 0.000626 0.019529 -0.007604
4.10741 3.98930 6.91074 0.016801 -0.007231 -0.006394
8.29009 1.57546 6.85196 -0.004960 0.024466 -0.005263
5.52624 6.41157 6.80878 0.000662 -0.009434 0.010884
15.21753 8.78806 6.84357 -0.001900 0.008353 -0.015686
13.81649 6.40362 6.83457 -0.000077 0.001835 -0.001490
12.44508 8.78239 6.84611 0.000937 0.008244 -0.012490
2.73719 1.56513 6.85883 -0.003377 0.005212 -0.007936
12.42357 3.98403 6.85706 -0.000708 0.004285 -0.012917
11.05881 1.57957 6.85139 -0.011646 0.007444 -0.013463
9.68131 3.98010 6.84105 -0.036789 0.014040 0.009964
9.67420 8.77828 6.84919 -0.004055 0.004120 -0.016725
8.29878 6.39019 6.84224 -0.025986 -0.024571 0.020757
6.90445 8.78477 6.84066 -0.004485 -0.000592 -0.016077
11.05635 6.38377 6.85076 -0.005993 0.008526 -0.016703
7.62450 3.48069 9.31597 0.026986 -0.113590 -0.098680
7.52079 5.02065 9.15084 0.040795 0.096303 -0.047019
5.27870 4.31357 9.33797 0.049102 -0.039718 -0.003877
4.04974 5.28815 9.26880 -0.034690 -0.025826 0.005919
7.02981 4.23868 9.49611 -0.099762 -0.029968 -0.039293
4.29439 4.34098 9.21168 -0.124867 -0.114812 -0.100653
8.68353 4.33733 11.74793 0.323873 0.167103 0.187976
6.54852 5.59336 12.15404 0.288859 -0.182004 -0.061782
7.25685 4.33374 11.98303 -0.435952 0.078129 0.339616
-----------------------------------------------------------------------------------
total drift: -0.000005 0.000234 0.005156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4998780912 eV
energy without entropy= -455.5011184322 energy(sigma->0) = -455.50029154
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.375 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.214 7.204 7.793
5 0.376 0.215 7.202 7.793
6 0.376 0.214 7.205 7.794
7 0.375 0.215 7.203 7.793
8 0.376 0.215 7.202 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.215 7.203 7.793
11 0.375 0.214 7.203 7.793
12 0.375 0.214 7.203 7.793
13 0.375 0.214 7.204 7.794
14 0.375 0.214 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.215 7.202 7.793
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.837
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.198 7.837
22 0.366 0.274 7.198 7.837
23 0.366 0.274 7.198 7.837
24 0.365 0.273 7.200 7.838
25 0.366 0.274 7.198 7.838
26 0.366 0.275 7.197 7.838
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.274 7.196 7.836
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.835
33 0.366 0.274 7.195 7.835
34 0.365 0.272 7.198 7.835
35 0.366 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.837
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.372 0.224 7.214 7.810
50 0.374 0.212 7.210 7.796
51 0.353 0.229 7.179 7.760
52 0.376 0.215 7.206 7.796
53 0.377 0.216 7.214 7.807
54 0.376 0.216 7.201 7.792
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.213 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.206 7.802
63 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.157 0.628 0.352 2.137
66 1.149 0.630 0.347 2.126
67 1.147 0.684 0.342 2.172
68 1.167 0.624 0.348 2.139
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 0.622 0.000 0.778
73 0.522 0.694 0.112 1.328
--------------------------------------------------
tot 29.44 21.43 462.34 513.20
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): 6038.614
User time (sec): 4857.473
System time (sec): 1181.141
Elapsed time (sec): 6051.927
Maximum memory used (kb): 211368.
Average memory used (kb): N/A
Minor page faults: 580622
Major page faults: 6
Voluntary context switches: 3378