iterations/neb1_max1_image01_iter13_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 16:33:34
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.81
2 0.416 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.416 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80
19 2.81
4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.80 26 2.81
23 2.81
5 0.916 0.416 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.80 24 2.81
20 2.82
6 0.916 0.166 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80
24 2.82
7 0.666 0.416 0.999- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.80 29 2.81
18 2.81
8 0.166 0.167 0.999- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.80 24 2.80
22 2.81
9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80
28 2.81
10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.82
11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.81 21 2.81
17 2.81
12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80
27 2.81
13 0.667 0.166 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.81
31 2.81
14 0.417 0.416 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80
27 2.81
15 0.417 0.166 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80
22 2.82
16 0.166 0.417 0.999- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.77 14 2.77 27 2.81 20 2.81
22 2.81
17 0.750 0.750 0.079- 38 2.75 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.81
18 0.750 0.500 0.079- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.78 5 2.80 1 2.80 7 2.81
19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.81 3 2.81 2 2.81
20 0.000 0.499 0.079- 36 2.75 34 2.76 22 2.76 27 2.76 24 2.76 28 2.77 35 2.77 18 2.78
17 2.78 16 2.81 5 2.82 10 2.82
21 0.500 1.000 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78
22 2.78 15 2.80 2 2.80 11 2.81
22 0.249 0.250 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 35 2.76 31 2.77 23 2.77
21 2.78 16 2.81 8 2.81 15 2.82
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 8 2.80 2 2.80 4 2.81
24 0.000 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.78 32 2.78
29 2.78 8 2.80 5 2.81 6 2.82
25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 14 2.80 3 2.80 7 2.80
26 0.250 0.750 0.078- 47 2.75 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.80 12 2.80 4 2.81
27 0.249 0.499 0.079- 43 2.75 34 2.76 20 2.76 33 2.76 22 2.76 28 2.77 31 2.77 25 2.78
26 2.78 16 2.81 14 2.81 12 2.81
28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 34 2.77 30 2.78
32 2.78 10 2.80 12 2.80 9 2.81
29 0.750 0.250 0.079- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.80 13 2.81 7 2.81
30 0.750 1.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.81
31 0.499 0.250 0.079- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 1.000 0.000 0.078- 47 2.75 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 9 2.80 4 2.80
33 0.332 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 49 2.77 31 2.77 39 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.157- 35 2.75 33 2.76 20 2.76 27 2.76 28 2.77 36 2.77 43 2.77 40 2.78
47 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.76 20 2.77 36 2.77 39 2.77 24 2.78 44 2.78
46 2.78 58 2.78 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.75 19 2.75 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.78
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.76 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 27 2.75 25 2.75 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.333 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.80 62 2.82
46 0.083 0.083 0.156- 24 2.75 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.75 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.76 47 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.79 54 2.80 52 2.80
49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.76 33 2.77 43 2.77 53 2.80
50 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.65 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.418 0.915 0.235- 64 2.76 50 2.76 62 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.80
62 0.418 0.665 0.235- 61 2.76 53 2.76 64 2.76 49 2.76 63 2.77 60 2.77 41 2.81 43 2.81
45 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 54 2.77 62 2.77 59 2.77 45 2.79 47 2.80
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.480 0.353 0.329- 69 0.99 66 1.59 67 2.24
66 0.399 0.514 0.317- 69 1.00 65 1.59 67 2.24 49 2.62
67 0.251 0.433 0.323- 70 1.01 68 1.58 69 1.60 66 2.24 65 2.24 51 2.70
68 0.086 0.516 0.321- 70 0.98 67 1.58 51 2.65
69 0.389 0.440 0.333- 65 0.99 66 1.00 67 1.60
70 0.167 0.425 0.314- 68 0.98 67 1.01
71 0.534 0.468 0.405-
72 0.287 0.596 0.427-
73 0.408 0.463 0.417-
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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666304150 0.666599340 0.999288690
0.416452080 0.916449560 0.999277760
0.416442940 0.666604150 0.999281850
0.166372980 0.916576600 0.999142170
0.916363820 0.416471740 0.999362290
0.916251520 0.166471000 0.999168450
0.666438310 0.416468070 0.999161980
0.166336150 0.166532920 0.999353410
0.916254550 0.916776260 0.999175950
0.916282860 0.666672580 0.999329130
0.666402590 0.916562810 0.999176670
0.166360270 0.666659910 0.999307750
0.666640000 0.166429380 0.999165900
0.416527440 0.416492070 0.999312870
0.416530430 0.166434850 0.999342710
0.166377790 0.416521210 0.999274950
0.749874130 0.749531860 0.078542980
0.749902790 0.499906970 0.078514370
0.499861080 0.749728620 0.078715230
0.000487880 0.499343100 0.079029710
0.499633450 0.999745240 0.078530550
0.249316550 0.250355020 0.078968140
0.249977590 0.999859150 0.078475360
0.000436780 0.250335850 0.078803840
0.499792830 0.499972430 0.078443340
0.249918520 0.749833750 0.078468830
0.249450600 0.499476660 0.078813140
0.000173500 0.748995580 0.078594960
0.750167990 0.249543750 0.078501510
0.749850660 0.999973240 0.078494130
0.499019560 0.250074920 0.078591900
0.999705620 0.000048150 0.078429480
0.332285880 0.332958290 0.156302190
0.083889450 0.582031180 0.156500660
0.084231180 0.333410240 0.156935460
0.833369390 0.582724840 0.155970150
0.583762110 0.082891580 0.155722090
0.583774420 0.832732610 0.155833860
0.333634430 0.082326120 0.155905000
0.833753870 0.832830520 0.155662760
0.583712510 0.582284050 0.155923790
0.584239190 0.332011410 0.155474100
0.333530410 0.583114180 0.155677470
0.833937680 0.332409890 0.155737080
0.333300460 0.832741470 0.155861260
0.083208840 0.082985240 0.155697880
0.082949860 0.833149580 0.155557240
0.833595850 0.082701190 0.156029230
0.419503670 0.415136890 0.233311670
0.419103600 0.163202480 0.234644460
0.167420940 0.414651310 0.236755930
0.667778030 0.165083100 0.235274590
0.167392240 0.667238170 0.234484190
0.917209930 0.915646760 0.234979400
0.915539440 0.666953570 0.234783760
0.667547720 0.915200070 0.234904960
0.167603640 0.163270700 0.234785240
0.915362770 0.415541260 0.234864800
0.917178180 0.165214780 0.235023370
0.667521100 0.415317590 0.235084750
0.417662260 0.914649340 0.234953220
0.417596120 0.665406570 0.235427620
0.167402100 0.915217970 0.234854820
0.666871960 0.665524570 0.235034090
0.480068480 0.352838210 0.329144620
0.399083430 0.514294840 0.316638920
0.250875010 0.433286590 0.322597710
0.085963900 0.516062650 0.320783630
0.389431260 0.439660370 0.332663620
0.166737160 0.425071410 0.314206180
0.533644630 0.468133800 0.405083710
0.286704030 0.595817850 0.427329210
0.407879660 0.463149440 0.417336720
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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66630415 0.66659934 0.99928869
0.41645208 0.91644956 0.99927776
0.41644294 0.66660415 0.99928185
0.16637298 0.91657660 0.99914217
0.91636382 0.41647174 0.99936229
0.91625152 0.16647100 0.99916845
0.66643831 0.41646807 0.99916198
0.16633615 0.16653292 0.99935341
0.91625455 0.91677626 0.99917595
0.91628286 0.66667258 0.99932913
0.66640259 0.91656281 0.99917667
0.16636027 0.66665991 0.99930775
0.66664000 0.16642938 0.99916590
0.41652744 0.41649207 0.99931287
0.41653043 0.16643485 0.99934271
0.16637779 0.41652121 0.99927495
0.74987413 0.74953186 0.07854298
0.74990279 0.49990697 0.07851437
0.49986108 0.74972862 0.07871523
0.00048788 0.49934310 0.07902971
0.49963345 0.99974524 0.07853055
0.24931655 0.25035502 0.07896814
0.24997759 0.99985915 0.07847536
0.00043678 0.25033585 0.07880384
0.49979283 0.49997243 0.07844334
0.24991852 0.74983375 0.07846883
0.24945060 0.49947666 0.07881314
0.00017350 0.74899558 0.07859496
0.75016799 0.24954375 0.07850151
0.74985066 0.99997324 0.07849413
0.49901956 0.25007492 0.07859190
0.99970562 0.00004815 0.07842948
0.33228588 0.33295829 0.15630219
0.08388945 0.58203118 0.15650066
0.08423118 0.33341024 0.15693546
0.83336939 0.58272484 0.15597015
0.58376211 0.08289158 0.15572209
0.58377442 0.83273261 0.15583386
0.33363443 0.08232612 0.15590500
0.83375387 0.83283052 0.15566276
0.58371251 0.58228405 0.15592379
0.58423919 0.33201141 0.15547410
0.33353041 0.58311418 0.15567747
0.83393768 0.33240989 0.15573708
0.33330046 0.83274147 0.15586126
0.08320884 0.08298524 0.15569788
0.08294986 0.83314958 0.15555724
0.83359585 0.08270119 0.15602923
0.41950367 0.41513689 0.23331167
0.41910360 0.16320248 0.23464446
0.16742094 0.41465131 0.23675593
0.66777803 0.16508310 0.23527459
0.16739224 0.66723817 0.23448419
0.91720993 0.91564676 0.23497940
0.91553944 0.66695357 0.23478376
0.66754772 0.91520007 0.23490496
0.16760364 0.16327070 0.23478524
0.91536277 0.41554126 0.23486480
0.91717818 0.16521478 0.23502337
0.66752110 0.41531759 0.23508475
0.41766226 0.91464934 0.23495322
0.41759612 0.66540657 0.23542762
0.16740210 0.91521797 0.23485482
0.66687196 0.66552457 0.23503409
0.48006848 0.35283821 0.32914462
0.39908343 0.51429484 0.31663892
0.25087501 0.43328659 0.32259771
0.08596390 0.51606265 0.32078363
0.38943126 0.43966037 0.33266362
0.16673716 0.42507141 0.31420618
0.53364463 0.46813380 0.40508371
0.28670403 0.59581785 0.42732921
0.40787966 0.46314944 0.41733672
position of ions in cartesian coordinates (Angst):
11.08250752 6.40037823 29.03174485
9.69745481 8.79932437 29.03142731
8.31234795 6.40042442 29.03154613
6.92555709 8.80054415 29.02748809
12.46832423 3.99876883 29.03388311
11.08121258 1.59837747 29.02825159
9.69740476 3.99873359 29.02806362
2.76731916 1.59897199 29.03362512
15.24052583 8.80246119 29.02846948
13.85440247 6.40108145 29.03291973
12.46925890 8.80041174 29.02849040
5.54001551 6.40095980 29.03229859
8.31356391 1.59797785 29.02817750
6.92680099 3.99896402 29.03244734
5.54065446 1.59803037 29.03331426
4.15357839 3.99924381 29.03134567
12.46877180 7.19665789 2.28186287
11.08530647 4.79987527 2.28103168
9.69799286 7.19854709 2.28686714
2.77349256 4.79446126 2.29600355
11.08142377 9.59909092 2.28150175
4.15197817 2.40379299 2.29421479
8.31414568 9.60018463 2.27989834
1.39256679 2.40360893 2.28944148
8.31272524 4.80050379 2.27896808
6.92748749 7.19955650 2.27970863
5.53445771 4.79574364 2.28971167
4.15394309 7.19150878 2.28337301
9.70037073 2.39600355 2.28065806
13.85682084 9.60128007 2.28044366
6.91885773 2.40110360 2.28328411
11.08390310 0.00046231 2.27856542
5.52975792 3.19691134 4.54095533
4.15653465 5.58839392 4.54672136
2.78210564 3.20125076 4.55935335
12.46978903 5.59505412 4.53130876
6.93161743 0.79588657 4.52410202
11.08846013 7.99551297 4.52734921
4.15534227 0.79045729 4.52941600
13.86050004 7.99645306 4.52237834
9.69942468 5.59082186 4.52996189
8.31789007 3.18781984 4.51689732
6.93028255 5.59879238 4.52280570
11.08848120 3.19164586 4.52453752
8.31152951 7.99559804 4.52814525
1.38255261 0.79678585 4.52339866
5.53817980 7.99951653 4.51931273
9.70044369 0.79405854 4.53302518
6.95228579 3.98595221 6.77826632
5.55126446 1.56699465 6.81698708
4.15477799 3.98128990 6.87833038
8.31871810 1.58505149 6.83529388
5.55466242 6.40651198 6.81233085
15.24485670 8.79161625 6.82671790
13.84771790 6.40377939 6.82103409
12.47440056 8.78732734 6.82455524
2.76328774 1.56764967 6.82107708
12.45206762 3.98983479 6.82338849
11.08452257 1.58631582 6.82799533
9.70303192 3.98768721 6.82977857
9.70089252 8.78203949 6.82595731
8.31849441 6.38892581 6.83973977
6.92943534 8.78749921 6.82309855
11.08284484 6.39005879 6.82830677
7.27841216 3.38778913 9.56244449
7.27556576 4.93802094 9.19912376
5.18332866 4.16021723 9.37224097
3.81384063 4.95499463 9.31953758
6.75482067 4.22141531 9.66467992
4.20496030 4.08133888 9.12844680
8.51154091 4.49480401 11.76865808
6.48154532 5.72076714 12.41494347
7.08956672 4.44694649 12.12463755
--------------------------------------------------------------------------------------------------------
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 4758 (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) : 0.4214244E+04 (-0.2538008E+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 247,
dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem
Tr[quadrupol] -14401.322328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64871116
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399830.08310077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48179629
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00080841
eigenvalues EBANDS = 2459.26260625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4214.24401826 eV
energy without entropy = 4214.24320985 energy(sigma->0) = 4214.24374879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4320292E+04 (-0.3922220E+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 247,
dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem
Tr[quadrupol] -14401.322328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64871116
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399830.08310077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48179629
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00320933
eigenvalues EBANDS = -1861.02574454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.04835027 eV
energy without entropy = -106.04514094 energy(sigma->0) = -106.04728049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3213548E+03 (-0.3003792E+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 247,
dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem
Tr[quadrupol] -14401.322328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64871116
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399830.08310077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48179629
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01430609
eigenvalues EBANDS = -2182.39810067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.40319097 eV
energy without entropy = -427.41749707 energy(sigma->0) = -427.40795967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8449251E+01 (-0.8354090E+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 247,
dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem
Tr[quadrupol] -14401.322328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64871116
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399830.08310077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48179629
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01495717
eigenvalues EBANDS = -2190.84800270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.85244192 eV
energy without entropy = -435.86739910 energy(sigma->0) = -435.85742765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2811165E+00 (-0.2804484E+00)
number of electron 674.0000013 magnetization 69.8784747
augmentation part 188.3616505 magnetization 53.6213974
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem
Tr[quadrupol] -14401.322328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99691E+01 rms(broyden)= 0.99687E+01
rms(prec ) = 0.10044E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64871116
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399830.08310077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48179629
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01498360
eigenvalues EBANDS = -2191.12914567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.13355847 eV
energy without entropy = -436.14854207 energy(sigma->0) = -436.13855300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4951263E+02 (-0.1093683E+02)
number of electron 674.0000014 magnetization 67.0407199
augmentation part 199.4308111 magnetization 49.5794887
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.706391 electrons x Angstroem
Tr[quadrupol] -14386.864551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014598 eV
added-field ion interaction 14.863179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71355E+01 rms(broyden)= 0.71349E+01
rms(prec ) = 0.75356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9277
0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.50076841
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -398969.90987281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54873549
PAW double counting = 52081.54106615 -50373.51904984
entropy T*S EENTRO = -0.00064535
eigenvalues EBANDS = -2931.86320152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.62092626 eV
energy without entropy = -386.62028091 energy(sigma->0) = -386.62071114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10871
total energy-change (2. order) :-0.3048873E+03 (-0.3189674E+02)
number of electron 674.0000013 magnetization 65.3802190
augmentation part 184.1095178 magnetization 46.4756862
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -5.580783 electrons x Angstroem
Tr[quadrupol] -14410.215285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.911158 eV
added-field ion interaction -134.076290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13155E+02 rms(broyden)= 0.13155E+02
rms(prec ) = 0.17340E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
1.1228 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1218.66474011
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399927.72460799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.90147510
PAW double counting = 56274.76433954 -54601.90780144
entropy T*S EENTRO = -0.01234624
eigenvalues EBANDS = -2083.27529320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -691.50822090 eV
energy without entropy = -691.49587467 energy(sigma->0) = -691.50410549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) : 0.1768681E+03 (-0.1187159E+02)
number of electron 674.0000014 magnetization 62.6619905
augmentation part 196.6285007 magnetization 49.8017739
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 3.269190 electrons x Angstroem
Tr[quadrupol] -14407.598812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.312668 eV
added-field ion interaction 98.049155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92290E+01 rms(broyden)= 0.92287E+01
rms(prec ) = 0.10911E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
1.4894 0.3731 0.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1451.38867499
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399554.13932832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.37562983
PAW double counting = 58352.04766625 -56704.82965616
entropy T*S EENTRO = -0.02595820
eigenvalues EBANDS = -2487.53839637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -514.64009476 eV
energy without entropy = -514.61413657 energy(sigma->0) = -514.63144203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) : 0.1247024E+03 (-0.6887063E+01)
number of electron 674.0000014 magnetization 60.4374797
augmentation part 202.3624088 magnetization 47.8671426
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.810915 electrons x Angstroem
Tr[quadrupol] -14383.332571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019238 eV
added-field ion interaction 17.062477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45096E+01 rms(broyden)= 0.45094E+01
rms(prec ) = 0.54154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
1.8256 0.5617 0.4085 0.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.69542708
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -398891.10698768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.47838879
PAW double counting = 61099.70735533 -59482.46422784
entropy T*S EENTRO = -0.00541834
eigenvalues EBANDS = -2919.32349313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.93768256 eV
energy without entropy = -389.93226422 energy(sigma->0) = -389.93587645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.4712731E+01 (-0.4045606E+01)
number of electron 674.0000014 magnetization 58.8403224
augmentation part 200.7842494 magnetization 43.9742987
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.273204 electrons x Angstroem
Tr[quadrupol] -14394.684094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047424 eV
added-field ion interaction -41.984542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46492E+01 rms(broyden)= 0.46486E+01
rms(prec ) = 0.63375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6953
1.9983 0.6713 0.1317 0.3377 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.62022181
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399235.57076357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.45100691
PAW double counting = 61634.80176454 -60011.60883743
entropy T*S EENTRO = -0.00859305
eigenvalues EBANDS = -2528.41648624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.65041382 eV
energy without entropy = -394.64182077 energy(sigma->0) = -394.64754947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.1474630E+01 (-0.2164018E+01)
number of electron 674.0000015 magnetization 56.9397546
augmentation part 200.4199491 magnetization 41.6071837
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.626701 electrons x Angstroem
Tr[quadrupol] -14405.655819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011490 eV
added-field ion interaction 22.535628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47423E+01 rms(broyden)= 0.47418E+01
rms(prec ) = 0.64065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
2.2915 0.7601 0.4029 0.4029 0.1385 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.17632522
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399455.92728941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69179089
PAW double counting = 62108.52292343 -60486.54439373
entropy T*S EENTRO = 0.02068458
eigenvalues EBANDS = -2372.19709805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.17578386 eV
energy without entropy = -393.19646844 energy(sigma->0) = -393.18267872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9940
total energy-change (2. order) : 0.1542309E+02 (-0.7638714E+00)
number of electron 674.0000014 magnetization 56.2288006
augmentation part 200.6153968 magnetization 42.0174845
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.010147 electrons x Angstroem
Tr[quadrupol] -14397.847060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029852 eV
added-field ion interaction 27.282310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29056E+01 rms(broyden)= 0.29055E+01
rms(prec ) = 0.35344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
2.0119 0.7364 0.7364 0.3302 0.3302 0.1357 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.90464601
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399322.50605818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.86204172
PAW double counting = 62868.24469009 -61255.32002748
entropy T*S EENTRO = 0.00563064
eigenvalues EBANDS = -2484.02488793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.75269191 eV
energy without entropy = -377.75832254 energy(sigma->0) = -377.75456879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9988
total energy-change (2. order) : 0.2802928E+01 (-0.2395723E+00)
number of electron 674.0000014 magnetization 55.6032089
augmentation part 200.9356117 magnetization 39.7421563
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.939909 electrons x Angstroem
Tr[quadrupol] -14395.977823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025845 eV
added-field ion interaction 19.776642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21778E+01 rms(broyden)= 0.21778E+01
rms(prec ) = 0.27825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5905
1.9972 0.6976 0.6976 0.3548 0.3548 0.3040 0.1370 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.40298437
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399274.59603448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.30197954
PAW double counting = 62241.56861947 -60622.52796966
entropy T*S EENTRO = -0.00479569
eigenvalues EBANDS = -2528.17582019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.94976341 eV
energy without entropy = -374.94496773 energy(sigma->0) = -374.94816485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.2130543E+00 (-0.1244285E+00)
number of electron 674.0000014 magnetization 54.3751202
augmentation part 200.9584805 magnetization 38.6919814
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.856628 electrons x Angstroem
Tr[quadrupol] -14394.133294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021468 eV
added-field ion interaction 28.247757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14210E+01 rms(broyden)= 0.14209E+01
rms(prec ) = 0.16543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5743
2.0353 0.6789 0.6789 0.4783 0.3552 0.3552 0.1364 0.1959 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.87847649
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399232.99391719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.19515230
PAW double counting = 62145.29145644 -60525.13193447
entropy T*S EENTRO = -0.01219636
eigenvalues EBANDS = -2577.47112820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.16281776 eV
energy without entropy = -375.15062140 energy(sigma->0) = -375.15875231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.3223962E+01 (-0.1029459E+00)
number of electron 674.0000014 magnetization 52.1179513
augmentation part 201.0277355 magnetization 36.1699034
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.786079 electrons x Angstroem
Tr[quadrupol] -14391.363197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018077 eV
added-field ion interaction 21.230615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11652E+01 rms(broyden)= 0.11651E+01
rms(prec ) = 0.12749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6090
2.0282 0.7239 0.7239 0.6937 0.6937 0.3447 0.3447 0.1365 0.1913 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.86472505
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399188.57872881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.12895221
PAW double counting = 62247.75607771 -60628.75589116
entropy T*S EENTRO = -0.00509595
eigenvalues EBANDS = -2613.87809205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.38677978 eV
energy without entropy = -378.38168383 energy(sigma->0) = -378.38508113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.6132116E+01 (-0.1310342E+00)
number of electron 674.0000014 magnetization 50.1099716
augmentation part 200.7992580 magnetization 35.2030408
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.736285 electrons x Angstroem
Tr[quadrupol] -14391.479016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015860 eV
added-field ion interaction 19.885785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16832E+01 rms(broyden)= 0.16832E+01
rms(prec ) = 0.20873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6240
1.7181 1.2586 0.7459 0.7459 0.8477 0.3359 0.3359 0.3417 0.1365 0.1864
0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.52211309
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399217.91682690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16287912
PAW double counting = 62297.21566768 -60678.33057685
entropy T*S EENTRO = -0.01869665
eigenvalues EBANDS = -2586.23472861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.51889590 eV
energy without entropy = -384.50019925 energy(sigma->0) = -384.51266368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10718
total energy-change (2. order) :-0.2434052E+01 (-0.1020149E+00)
number of electron 674.0000014 magnetization 48.2075410
augmentation part 200.4394300 magnetization 32.9049790
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.498869 electrons x Angstroem
Tr[quadrupol] -14394.077314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007281 eV
added-field ion interaction 11.985152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14758E+01 rms(broyden)= 0.14758E+01
rms(prec ) = 0.19150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6456
1.7321 1.7321 0.7390 0.7390 0.7395 0.6169 0.3404 0.3404 0.1365 0.2464
0.1923 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.63005842
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399298.57655029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.06643715
PAW double counting = 62161.59861519 -60540.43440680
entropy T*S EENTRO = -0.00809509
eigenvalues EBANDS = -2501.31028000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.95294820 eV
energy without entropy = -386.94485311 energy(sigma->0) = -386.95024984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10703
total energy-change (2. order) :-0.2229530E+01 (-0.8152996E-01)
number of electron 674.0000014 magnetization 44.8833080
augmentation part 200.2182895 magnetization 29.6655014
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.370038 electrons x Angstroem
Tr[quadrupol] -14396.640353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004006 eV
added-field ion interaction 8.890023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10972E+01 rms(broyden)= 0.10972E+01
rms(prec ) = 0.14040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
1.9593 1.9593 0.9692 0.7225 0.7225 0.6662 0.3451 0.3451 0.3264 0.1365
0.2389 0.1952 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.53820519
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399363.09669020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.15788184
PAW double counting = 62145.89856019 -60524.15387098
entropy T*S EENTRO = -0.01163484
eigenvalues EBANDS = -2434.59620233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18247790 eV
energy without entropy = -389.17084306 energy(sigma->0) = -389.17859962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11583
total energy-change (2. order) :-0.4539574E+01 (-0.1507723E+00)
number of electron 674.0000014 magnetization 42.1085773
augmentation part 200.1548689 magnetization 27.9489344
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.295243 electrons x Angstroem
Tr[quadrupol] -14399.722991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002550 eV
added-field ion interaction 15.021141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64928E+00 rms(broyden)= 0.64924E+00
rms(prec ) = 0.72056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
2.1235 2.1235 1.0660 0.7292 0.7292 0.6968 0.4566 0.3465 0.3465 0.3523
0.1365 0.2300 0.1969 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.67077820
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399418.52216462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.58541415
PAW double counting = 62135.70884578 -60514.29049023
entropy T*S EENTRO = -0.01617421
eigenvalues EBANDS = -2385.93953406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.72205177 eV
energy without entropy = -393.70587756 energy(sigma->0) = -393.71666037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) :-0.3551943E+01 (-0.8392208E-01)
number of electron 674.0000014 magnetization 39.7848363
augmentation part 200.3078968 magnetization 26.7010099
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.325541 electrons x Angstroem
Tr[quadrupol] -14400.138348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003100 eV
added-field ion interaction 19.476521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60195E+00 rms(broyden)= 0.60194E+00
rms(prec ) = 0.63972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.1777 2.1777 1.0272 0.7621 0.7621 0.8385 0.4431 0.4431 0.3422 0.3422
0.3001 0.1365 0.2319 0.1957 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.12560841
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399409.49277518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.02472297
PAW double counting = 62104.22142398 -60483.42227056
entropy T*S EENTRO = -0.02224871
eigenvalues EBANDS = -2399.78972888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.27399474 eV
energy without entropy = -397.25174604 energy(sigma->0) = -397.26657851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11129
total energy-change (2. order) :-0.2128668E+01 (-0.6402111E-01)
number of electron 674.0000014 magnetization 37.2672376
augmentation part 200.4007341 magnetization 25.1628615
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.339559 electrons x Angstroem
Tr[quadrupol] -14400.067867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003373 eV
added-field ion interaction 20.315186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60807E+00 rms(broyden)= 0.60807E+00
rms(prec ) = 0.66006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
2.2545 2.2545 0.9454 0.9454 0.8183 0.8183 0.5844 0.5844 0.3433 0.3433
0.3363 0.1365 0.2579 0.2301 0.1854 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.96400087
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399397.44218360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.74529327
PAW double counting = 62059.34490996 -60438.64726304
entropy T*S EENTRO = -0.02273608
eigenvalues EBANDS = -2413.42595774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.40266315 eV
energy without entropy = -399.37992707 energy(sigma->0) = -399.39508446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) :-0.2377155E+01 (-0.6488071E-01)
number of electron 674.0000014 magnetization 32.6757751
augmentation part 200.4070037 magnetization 21.6539006
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.329233 electrons x Angstroem
Tr[quadrupol] -14400.103277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003171 eV
added-field ion interaction 18.715104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66615E+00 rms(broyden)= 0.66614E+00
rms(prec ) = 0.75103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
2.6714 2.3591 1.1225 1.1225 0.7444 0.7444 0.7571 0.7571 0.3445 0.3445
0.4001 0.3034 0.1365 0.2339 0.1848 0.1967 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.36412084
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399393.59278365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.21400673
PAW double counting = 62003.95005320 -60382.96790563
entropy T*S EENTRO = -0.01696134
eigenvalues EBANDS = -2416.81162175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.77981838 eV
energy without entropy = -401.76285704 energy(sigma->0) = -401.77416460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12439
total energy-change (2. order) :-0.3497179E+01 (-0.1517212E+00)
number of electron 674.0000014 magnetization 27.0919232
augmentation part 200.3093288 magnetization 17.5639986
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.258853 electrons x Angstroem
Tr[quadrupol] -14400.595577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001960 eV
added-field ion interaction 12.397391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74230E+00 rms(broyden)= 0.74229E+00
rms(prec ) = 0.90048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8641
4.8206 2.1733 1.3675 1.3675 0.7462 0.7462 0.7309 0.6455 0.6455 0.3445
0.3445 0.3725 0.3031 0.1365 0.2303 0.1853 0.1954 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.04761832
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399401.61814520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.00022969
PAW double counting = 61901.67868621 -60279.96883535
entropy T*S EENTRO = -0.01009852
eigenvalues EBANDS = -2404.48772574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.27699738 eV
energy without entropy = -405.26689886 energy(sigma->0) = -405.27363120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12881
total energy-change (2. order) :-0.2981873E+01 (-0.1748801E+00)
number of electron 674.0000014 magnetization 21.9696484
augmentation part 200.1434164 magnetization 14.8182551
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.134590 electrons x Angstroem
Tr[quadrupol] -14402.703352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction 6.044454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71987E+00 rms(broyden)= 0.71985E+00
rms(prec ) = 0.84547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
6.6035 2.2136 1.4674 1.4674 0.7601 0.7601 0.7612 0.6664 0.6664 0.3444
0.3444 0.4043 0.3230 0.1365 0.2594 0.2307 0.1851 0.1953 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.69611177
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399435.72509868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.88255806
PAW double counting = 61814.17991822 -60192.14806636
entropy T*S EENTRO = -0.02126936
eigenvalues EBANDS = -2365.20429769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.25887084 eV
energy without entropy = -408.23760147 energy(sigma->0) = -408.25178105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12162
total energy-change (2. order) :-0.2368403E+01 (-0.1021075E+00)
number of electron 674.0000014 magnetization 20.9526347
augmentation part 200.0212055 magnetization 16.1901548
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.054228 electrons x Angstroem
Tr[quadrupol] -14405.218428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -2.111784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62733E+00 rms(broyden)= 0.62731E+00
rms(prec ) = 0.69243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
6.8128 2.2358 1.4928 1.4928 0.7619 0.7619 0.7323 0.7323 0.6247 0.3444
0.3444 0.4014 0.3243 0.1365 0.2494 0.2307 0.1950 0.1845 0.1906 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54031782
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399475.06660705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.83729052
PAW double counting = 61722.61317493 -60100.21069726
entropy T*S EENTRO = -0.02343711
eigenvalues EBANDS = -2318.39858884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62727377 eV
energy without entropy = -410.60383666 energy(sigma->0) = -410.61946140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) :-0.9069040E+00 (-0.5721229E-02)
number of electron 674.0000014 magnetization 20.4386888
augmentation part 199.9894141 magnetization 16.1558462
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.113415 electrons x Angstroem
Tr[quadrupol] -14405.870206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -4.078319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60942E+00 rms(broyden)= 0.60942E+00
rms(prec ) = 0.66934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
6.9189 2.2459 1.5009 1.5009 0.7622 0.7622 0.7279 0.7279 0.6391 0.3444
0.3444 0.3938 0.3189 0.1365 0.2466 0.2307 0.1955 0.1850 0.1906 0.2152
0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57349223
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399485.24862595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.97607009
PAW double counting = 61705.82817097 -60083.33310370
entropy T*S EENTRO = -0.02062235
eigenvalues EBANDS = -2306.39083225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53417774 eV
energy without entropy = -411.51355540 energy(sigma->0) = -411.52730363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) :-0.2289480E+00 (-0.2207750E-02)
number of electron 674.0000014 magnetization 18.6241132
augmentation part 199.9847479 magnetization 14.5794375
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.135652 electrons x Angstroem
Tr[quadrupol] -14406.169658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction -4.473193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60710E+00 rms(broyden)= 0.60710E+00
rms(prec ) = 0.66349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
7.1189 2.2584 1.5131 1.5131 0.7619 0.7619 0.7105 0.7105 0.6792 0.3897
0.3897 0.3444 0.3444 0.3925 0.3165 0.1365 0.2498 0.2306 0.1955 0.1849
0.1908 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17845621
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399488.82288638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76407840
PAW double counting = 61696.23184903 -60073.69614694
entropy T*S EENTRO = -0.01893389
eigenvalues EBANDS = -2302.48081538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76312573 eV
energy without entropy = -411.74419184 energy(sigma->0) = -411.75681443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11712
total energy-change (2. order) :-0.7166186E+00 (-0.6767536E-02)
number of electron 674.0000014 magnetization 15.9275164
augmentation part 199.9707273 magnetization 12.6626935
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.192410 electrons x Angstroem
Tr[quadrupol] -14407.041029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001083 eV
added-field ion interaction -6.344815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58166E+00 rms(broyden)= 0.58166E+00
rms(prec ) = 0.61985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
7.4522 2.2569 1.5343 1.5343 0.7558 0.7558 0.7567 0.7567 0.7122 0.7122
0.6609 0.3444 0.3444 0.4158 0.3343 0.1365 0.2760 0.2415 0.2316 0.1961
0.1854 0.1913 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.30628984
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399499.26001608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08610782
PAW double counting = 61665.96220440 -60043.32359862
entropy T*S EENTRO = -0.01163242
eigenvalues EBANDS = -2290.32037250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47974434 eV
energy without entropy = -412.46811191 energy(sigma->0) = -412.47586686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12260
total energy-change (2. order) :-0.1008848E+01 (-0.1029154E-01)
number of electron 674.0000014 magnetization 10.8155676
augmentation part 199.9553014 magnetization 8.4525683
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.269816 electrons x Angstroem
Tr[quadrupol] -14408.214710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002130 eV
added-field ion interaction -7.287264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54005E+00 rms(broyden)= 0.54005E+00
rms(prec ) = 0.57297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0258
9.0371 2.1094 1.6898 1.6898 1.4189 1.4189 0.7631 0.7631 0.7145 0.7145
0.5661 0.5661 0.4686 0.3444 0.3444 0.3519 0.3093 0.1365 0.2465 0.2308
0.1958 0.1852 0.1909 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.36279376
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399511.48906709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13452667
PAW double counting = 61637.70534312 -60015.00353024
entropy T*S EENTRO = 0.00232048
eigenvalues EBANDS = -2277.28225186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48859194 eV
energy without entropy = -413.49091241 energy(sigma->0) = -413.48936543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13283
total energy-change (2. order) :-0.8896878E+00 (-0.1715909E-01)
number of electron 674.0000014 magnetization 6.1896401
augmentation part 199.9448573 magnetization 4.5601073
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.403362 electrons x Angstroem
Tr[quadrupol] -14409.976213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004760 eV
added-field ion interaction -8.487142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44621E+00 rms(broyden)= 0.44620E+00
rms(prec ) = 0.50684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
12.7620 2.3026 2.3026 1.8540 1.1127 1.1127 0.7660 0.7660 0.7812 0.7812
0.7619 0.5656 0.5656 0.3444 0.3444 0.3681 0.1365 0.3048 0.2846 0.2455
0.2308 0.1958 0.1852 0.1909 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.16028617
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399525.60744429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27808165
PAW double counting = 61631.32702921 -60008.83765984
entropy T*S EENTRO = 0.01234526
eigenvalues EBANDS = -2261.79219117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37827978 eV
energy without entropy = -414.39062504 energy(sigma->0) = -414.38239487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12929
total energy-change (2. order) :-0.4173551E+00 (-0.1125576E-01)
number of electron 674.0000014 magnetization 4.7753027
augmentation part 199.9787321 magnetization 3.9764856
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.514398 electrons x Angstroem
Tr[quadrupol] -14411.890552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007741 eV
added-field ion interaction -10.823460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33988E+00 rms(broyden)= 0.33987E+00
rms(prec ) = 0.36546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
14.5628 2.2825 2.2825 1.8696 1.1137 1.1137 0.7682 0.7682 0.8953 0.8953
0.6352 0.5835 0.5835 0.3444 0.3444 0.4328 0.3575 0.1365 0.3056 0.2596
0.2416 0.2309 0.1852 0.1958 0.1909 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.82098677
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399537.32108651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67170108
PAW double counting = 61647.38069601 -60025.47781962
entropy T*S EENTRO = 0.00500574
eigenvalues EBANDS = -2246.95639161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79563492 eV
energy without entropy = -414.80064066 energy(sigma->0) = -414.79730350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11694
total energy-change (2. order) :-0.4679770E+00 (-0.5335420E-02)
number of electron 674.0000014 magnetization 2.7349803
augmentation part 199.9919318 magnetization 2.1832475
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.557415 electrons x Angstroem
Tr[quadrupol] -14412.452131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009090 eV
added-field ion interaction -11.728567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33340E+00 rms(broyden)= 0.33339E+00
rms(prec ) = 0.36732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
17.0396 2.2487 2.2487 1.9323 1.2463 1.2463 0.9979 0.9979 0.7679 0.7679
0.6601 0.6601 0.5445 0.5445 0.3444 0.3444 0.3679 0.1365 0.3055 0.2866
0.2434 0.2308 0.1959 0.1907 0.1851 0.1858 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.91453113
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399537.11487961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11506554
PAW double counting = 61639.00023815 -60017.17160848
entropy T*S EENTRO = 0.00650419
eigenvalues EBANDS = -2246.09473605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26361191 eV
energy without entropy = -415.27011610 energy(sigma->0) = -415.26577998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12017
total energy-change (2. order) :-0.3484394E+00 (-0.6811291E-02)
number of electron 674.0000014 magnetization 1.9098997
augmentation part 199.9940173 magnetization 1.7246375
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.626405 electrons x Angstroem
Tr[quadrupol] -14412.463803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011479 eV
added-field ion interaction -33.738742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34327E+00 rms(broyden)= 0.34327E+00
rms(prec ) = 0.41351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
18.4102 2.2919 2.2919 1.9620 1.3652 1.3652 1.0147 1.0147 0.7669 0.7669
0.6819 0.6819 0.5651 0.5651 0.3444 0.3444 0.4228 0.3551 0.3094 0.1365
0.2807 0.2436 0.2308 0.1958 0.1852 0.1909 0.1636 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.90196609
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399538.42006820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67743530
PAW double counting = 61627.08322894 -60005.23465425
entropy T*S EENTRO = 0.00582111
eigenvalues EBANDS = -2222.70705354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61205134 eV
energy without entropy = -415.61787245 energy(sigma->0) = -415.61399171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.8025526E-01 (-0.3891631E-02)
number of electron 674.0000014 magnetization 1.9334073
augmentation part 199.9916059 magnetization 1.8883735
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.637058 electrons x Angstroem
Tr[quadrupol] -14411.784431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011873 eV
added-field ion interaction -45.716934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30990E+00 rms(broyden)= 0.30990E+00
rms(prec ) = 0.37477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
19.6916 2.3379 2.3379 1.8970 1.4816 1.4816 1.0612 1.0612 0.7676 0.7676
0.7919 0.7919 0.6362 0.5524 0.5524 0.3444 0.3444 0.3701 0.1365 0.3205
0.3037 0.2588 0.2421 0.2309 0.1958 0.1852 0.1909 0.1632 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.92338074
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399529.76101487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50692673
PAW double counting = 61635.78416716 -60013.95966278
entropy T*S EENTRO = 0.00483699
eigenvalues EBANDS = -2219.27221380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69230661 eV
energy without entropy = -415.69714359 energy(sigma->0) = -415.69391893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11094
total energy-change (2. order) :-0.4616531E+00 (-0.3600022E-02)
number of electron 674.0000014 magnetization 2.0008068
augmentation part 200.0086612 magnetization 1.8955946
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.636671 electrons x Angstroem
Tr[quadrupol] -14411.752245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011859 eV
added-field ion interaction -30.492478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23128E+00 rms(broyden)= 0.23128E+00
rms(prec ) = 0.26297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
20.7935 2.3405 2.3405 1.6975 1.6180 1.6180 1.1694 1.1694 0.7681 0.7681
0.8198 0.8198 0.6469 0.5512 0.5512 0.3444 0.3444 0.4023 0.3731 0.1365
0.3044 0.2879 0.2306 0.2432 0.2432 0.1958 0.1852 0.1909 0.1631 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.14785132
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399508.27888875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90315264
PAW double counting = 61660.58722338 -60038.93273538
entropy T*S EENTRO = 0.00616304
eigenvalues EBANDS = -2255.66799919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15395972 eV
energy without entropy = -416.16012276 energy(sigma->0) = -416.15601407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.5635783E+00 (-0.2320825E-02)
number of electron 674.0000014 magnetization 2.0631340
augmentation part 200.0458201 magnetization 1.9090188
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.587654 electrons x Angstroem
Tr[quadrupol] -14411.319937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010103 eV
added-field ion interaction -21.131534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18970E+00 rms(broyden)= 0.18970E+00
rms(prec ) = 0.21590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
21.4486 2.3389 2.3389 1.9367 1.9367 1.4078 1.1661 1.1661 0.7682 0.7682
0.8331 0.8331 0.5919 0.5919 0.5988 0.4955 0.3444 0.3444 0.3738 0.3061
0.3061 0.1365 0.2627 0.2422 0.2308 0.1852 0.1909 0.1958 0.1973 0.1630
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.51055021
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399485.22658910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20632032
PAW double counting = 61677.37120409 -60055.88289829
entropy T*S EENTRO = 0.00343305
eigenvalues EBANDS = -2287.78083155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71753805 eV
energy without entropy = -416.72097110 energy(sigma->0) = -416.71868240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10436
total energy-change (2. order) :-0.1987833E+00 (-0.1034004E-02)
number of electron 674.0000014 magnetization 2.1995474
augmentation part 200.0678759 magnetization 2.0205381
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.540671 electrons x Angstroem
Tr[quadrupol] -14410.922928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008552 eV
added-field ion interaction -14.602580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17061E+00 rms(broyden)= 0.17061E+00
rms(prec ) = 0.20368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
21.8172 2.3235 2.3235 2.1059 2.1059 1.3632 1.1894 1.1894 0.7680 0.7680
0.8749 0.8749 0.6487 0.6487 0.5470 0.5470 0.3444 0.3444 0.3859 0.3478
0.3082 0.2856 0.1365 0.2459 0.2451 0.2308 0.1958 0.1852 0.1909 0.1629
0.1695 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.04105576
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399469.67902637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92933539
PAW double counting = 61687.34667141 -60065.95336931
entropy T*S EENTRO = 0.00415146
eigenvalues EBANDS = -2309.68641288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91632132 eV
energy without entropy = -416.92047279 energy(sigma->0) = -416.91770514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10694
total energy-change (2. order) :-0.9112745E-01 (-0.9024000E-03)
number of electron 674.0000014 magnetization 2.1494645
augmentation part 200.0864761 magnetization 1.9172689
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.471285 electrons x Angstroem
Tr[quadrupol] -14409.551318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006498 eV
added-field ion interaction -23.977692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15929E+00 rms(broyden)= 0.15929E+00
rms(prec ) = 0.20079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
22.1523 2.2556 2.2556 2.1808 2.1808 1.3944 1.2386 1.2386 0.9373 0.9373
0.7674 0.7674 0.7077 0.7077 0.5154 0.5154 0.5225 0.3444 0.3444 0.3702
0.1365 0.3244 0.3023 0.2857 0.2308 0.2452 0.2426 0.1958 0.1852 0.1909
0.1672 0.1627 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.66799813
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399447.97383971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75219179
PAW double counting = 61699.26729690 -60077.95238596
entropy T*S EENTRO = 0.00277272
eigenvalues EBANDS = -2321.85275586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00744877 eV
energy without entropy = -417.01022149 energy(sigma->0) = -417.00837301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.2633000E-01 (-0.6835648E-03)
number of electron 674.0000014 magnetization 1.6290765
augmentation part 200.1016102 magnetization 1.3888461
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.411918 electrons x Angstroem
Tr[quadrupol] -14408.517603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004964 eV
added-field ion interaction -25.873287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14721E+00 rms(broyden)= 0.14721E+00
rms(prec ) = 0.18859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
22.6187 2.4855 2.4855 2.0257 2.0257 1.4946 1.2477 1.2477 0.9836 0.9836
0.7670 0.7670 0.7802 0.7802 0.5433 0.5433 0.5254 0.4561 0.3444 0.3444
0.3727 0.3172 0.3077 0.1365 0.2737 0.2308 0.2419 0.2419 0.1958 0.1852
0.1909 0.1673 0.1627 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.77393629
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399426.38749989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64353577
PAW double counting = 61707.08989103 -60085.81600515
entropy T*S EENTRO = 0.00241745
eigenvalues EBANDS = -2341.42132749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03377878 eV
energy without entropy = -417.03619623 energy(sigma->0) = -417.03458459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.3841145E-01 (-0.7874051E-03)
number of electron 674.0000014 magnetization 1.2726927
augmentation part 200.1254735 magnetization 1.1170583
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.364509 electrons x Angstroem
Tr[quadrupol] -14407.532984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003887 eV
added-field ion interaction -22.895437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11221E+00 rms(broyden)= 0.11220E+00
rms(prec ) = 0.13933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
22.7652 2.5752 2.5752 2.0490 2.0490 1.6500 1.2753 1.2753 0.9962 0.9962
0.7673 0.7673 0.8404 0.8404 0.5884 0.5884 0.5378 0.5378 0.3444 0.3444
0.3796 0.3530 0.1365 0.3036 0.2986 0.2669 0.2308 0.2419 0.2419 0.1958
0.1852 0.1909 0.1672 0.1627 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.75286351
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399398.56685563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48459271
PAW double counting = 61710.15117089 -60088.90660935
entropy T*S EENTRO = 0.00189948
eigenvalues EBANDS = -2372.07052506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07219023 eV
energy without entropy = -417.07408970 energy(sigma->0) = -417.07282339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11354
total energy-change (2. order) :-0.1314853E+00 (-0.6777257E-03)
number of electron 674.0000014 magnetization 1.1027819
augmentation part 200.1428770 magnetization 0.9959653
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.314672 electrons x Angstroem
Tr[quadrupol] -14406.550525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002897 eV
added-field ion interaction -19.765068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86474E-01 rms(broyden)= 0.86473E-01
rms(prec ) = 0.10085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
22.8184 2.6464 2.6464 2.0696 2.0696 1.6859 1.2947 1.2947 1.0411 1.0411
0.7676 0.7676 0.8425 0.8425 0.6076 0.6076 0.5394 0.5394 0.3444 0.3444
0.4044 0.3669 0.3039 0.3039 0.1365 0.2716 0.2464 0.2464 0.2315 0.2286
0.1958 0.1852 0.1909 0.1672 0.1627 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.88422272
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399372.92823344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26256170
PAW double counting = 61712.83851616 -60091.59860123
entropy T*S EENTRO = 0.00120065
eigenvalues EBANDS = -2400.74461529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20367551 eV
energy without entropy = -417.20487617 energy(sigma->0) = -417.20407573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10874
total energy-change (2. order) :-0.1034265E+00 (-0.3649233E-03)
number of electron 674.0000014 magnetization 1.0680591
augmentation part 200.1530516 magnetization 0.9784655
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.272062 electrons x Angstroem
Tr[quadrupol] -14405.825983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002165 eV
added-field ion interaction -16.276959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67590E-01 rms(broyden)= 0.67589E-01
rms(prec ) = 0.77547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
22.8759 3.3985 2.3222 2.1185 2.1185 1.7417 1.3188 1.3188 1.1621 1.1621
0.7677 0.7677 0.8379 0.8379 0.7056 0.7056 0.5669 0.5498 0.5498 0.3444
0.3444 0.3774 0.3531 0.3091 0.3004 0.1365 0.2706 0.2308 0.2442 0.2401
0.1958 0.1852 0.1909 0.1671 0.1627 0.1642 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.37306285
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399353.75066115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10080332
PAW double counting = 61716.99040542 -60095.76219161
entropy T*S EENTRO = 0.00140027
eigenvalues EBANDS = -2423.34119437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30710206 eV
energy without entropy = -417.30850233 energy(sigma->0) = -417.30756881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11625
total energy-change (2. order) :-0.8973685E-01 (-0.5374014E-03)
number of electron 674.0000014 magnetization 0.9243413
augmentation part 200.1640294 magnetization 0.8149759
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.207433 electrons x Angstroem
Tr[quadrupol] -14404.748697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001259 eV
added-field ion interaction -11.791429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52378E-01 rms(broyden)= 0.52377E-01
rms(prec ) = 0.58154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
23.0855 4.1144 2.2046 2.2046 2.1133 1.8113 1.3157 1.3157 1.1971 1.1971
0.7675 0.7675 0.8566 0.8566 0.7863 0.7863 0.5973 0.5606 0.5606 0.3444
0.3444 0.4046 0.3608 0.1365 0.3356 0.2997 0.2997 0.2666 0.2308 0.2428
0.2408 0.1958 0.1852 0.1909 0.1627 0.1642 0.1673 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.85950028
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399327.96371784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95411092
PAW double counting = 61723.20453800 -60101.98769774
entropy T*S EENTRO = 0.00101807
eigenvalues EBANDS = -2453.54586381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39683890 eV
energy without entropy = -417.39785698 energy(sigma->0) = -417.39717826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.5672437E-01 (-0.5545031E-03)
number of electron 674.0000014 magnetization 0.7177832
augmentation part 200.1787143 magnetization 0.6077028
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.135419 electrons x Angstroem
Tr[quadrupol] -14403.490943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -6.889771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37281E-01 rms(broyden)= 0.37279E-01
rms(prec ) = 0.39356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
23.2977 4.5751 2.2322 2.2322 1.9656 1.9656 1.2931 1.2931 1.3274 1.0946
1.0946 0.7674 0.7674 0.9611 0.8230 0.8230 0.5916 0.5916 0.5670 0.5670
0.3444 0.3444 0.3720 0.3683 0.1365 0.3062 0.3062 0.2801 0.2623 0.2308
0.2440 0.2399 0.1958 0.1852 0.1909 0.1627 0.1642 0.1671 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.76187979
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399298.05668813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83409269
PAW double counting = 61728.76278363 -60107.56626583
entropy T*S EENTRO = 0.00107177
eigenvalues EBANDS = -2488.27171040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45356327 eV
energy without entropy = -417.45463504 energy(sigma->0) = -417.45392053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.5739554E-01 (-0.3689156E-03)
number of electron 674.0000014 magnetization 0.5217477
augmentation part 200.1926067 magnetization 0.4293693
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.084691 electrons x Angstroem
Tr[quadrupol] -14402.494658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000210 eV
added-field ion interaction -3.803470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32526E-01 rms(broyden)= 0.32524E-01
rms(prec ) = 0.34694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
23.3583 5.3295 2.1867 2.1867 2.1820 2.1820 1.8200 1.2458 1.2458 1.1577
1.1577 0.7675 0.7675 0.9467 0.8428 0.8428 0.6177 0.6177 0.5843 0.5843
0.3444 0.3444 0.4090 0.3681 0.3477 0.1365 0.3035 0.3035 0.2729 0.2545
0.2308 0.2438 0.2400 0.1958 0.1852 0.1909 0.1627 0.1642 0.1671 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84850771
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399275.47883248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73369663
PAW double counting = 61730.97674857 -60109.80487173
entropy T*S EENTRO = 0.00110299
eigenvalues EBANDS = -2513.86858372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51095881 eV
energy without entropy = -417.51206180 energy(sigma->0) = -417.51132648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12078
total energy-change (2. order) :-0.4897491E-01 (-0.6409015E-03)
number of electron 674.0000014 magnetization 0.4329429
augmentation part 200.2060382 magnetization 0.3469139
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.015229 electrons x Angstroem
Tr[quadrupol] -14401.067815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.593048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41066E-01 rms(broyden)= 0.41064E-01
rms(prec ) = 0.49747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
23.3422 6.9695 2.7966 2.1969 2.1969 2.0673 2.0673 1.2636 1.2636 1.2294
0.7675 0.7675 0.8591 0.8591 0.9323 0.8752 0.8752 0.5912 0.5912 0.5724
0.5724 0.3444 0.3444 0.3824 0.3667 0.1365 0.3256 0.3071 0.2999 0.2701
0.2308 0.2479 0.2424 0.2409 0.1958 0.1852 0.1909 0.1627 0.1642 0.1671
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05913270
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399246.19715478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64722147
PAW double counting = 61737.13701394 -60116.02549000
entropy T*S EENTRO = 0.00106207
eigenvalues EBANDS = -2546.26299235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55993372 eV
energy without entropy = -417.56099579 energy(sigma->0) = -417.56028774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) :-0.1063719E+00 (-0.3449345E-03)
number of electron 674.0000014 magnetization 0.2216524
augmentation part 200.2065817 magnetization 0.1378432
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.023995 electrons x Angstroem
Tr[quadrupol] -14400.224596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.862850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42069E-01 rms(broyden)= 0.42068E-01
rms(prec ) = 0.50691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
23.5953 8.6939 2.8728 2.2035 2.2035 2.1847 2.1847 1.2864 1.2864 1.2411
1.0257 1.0257 0.7675 0.7675 0.9719 0.8222 0.8222 0.6038 0.6038 0.5775
0.5775 0.3444 0.3444 0.4498 0.3703 0.3703 0.1365 0.3175 0.3016 0.3008
0.2691 0.2308 0.2463 0.2432 0.2403 0.1958 0.1852 0.1909 0.1627 0.1642
0.1671 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51502046
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399230.56998738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53374263
PAW double counting = 61743.60736859 -60122.55158931
entropy T*S EENTRO = 0.00087431
eigenvalues EBANDS = -2563.28300813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66630561 eV
energy without entropy = -417.66717991 energy(sigma->0) = -417.66659704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) :-0.7121704E-01 (-0.2535504E-03)
number of electron 674.0000014 magnetization -0.0369731
augmentation part 200.2032386 magnetization -0.0781365
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.035122 electrons x Angstroem
Tr[quadrupol] -14399.919300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 2.415626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31399E-01 rms(broyden)= 0.31399E-01
rms(prec ) = 0.36156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
24.0462 9.6240 2.6918 2.6918 2.1903 2.1903 2.1202 1.2852 1.2852 1.1835
1.1835 1.1104 1.1104 0.7675 0.7675 0.8214 0.8214 0.6453 0.6453 0.5670
0.5670 0.5726 0.3444 0.3444 0.3911 0.3655 0.3527 0.1365 0.3045 0.3045
0.2943 0.2684 0.2308 0.2462 0.2414 0.2414 0.1958 0.1852 0.1909 0.1627
0.1642 0.1671 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.06777801
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399225.41493900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46500317
PAW double counting = 61745.77393753 -60124.75263378
entropy T*S EENTRO = 0.00074562
eigenvalues EBANDS = -2569.95868741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73752265 eV
energy without entropy = -417.73826827 energy(sigma->0) = -417.73777119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2064876E-01 (-0.1519490E-03)
number of electron 674.0000014 magnetization -0.1423862
augmentation part 200.1997899 magnetization -0.1227391
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.015829 electrons x Angstroem
Tr[quadrupol] -14399.988106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.324828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25898E-01 rms(broyden)= 0.25898E-01
rms(prec ) = 0.29990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
24.1616 9.9161 2.8196 2.8196 2.1938 2.1938 1.9952 1.3647 1.3647 1.2681
1.2681 1.1006 1.1006 0.7675 0.7675 0.8284 0.8284 0.6772 0.6772 0.5682
0.5682 0.5676 0.3444 0.3444 0.4335 0.3693 0.3693 0.1365 0.3161 0.3161
0.3002 0.2850 0.2683 0.2308 0.2455 0.2429 0.2405 0.1958 0.1852 0.1909
0.1627 0.1642 0.1671 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97700810
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399228.08931683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45064636
PAW double counting = 61743.27658083 -60122.25441067
entropy T*S EENTRO = 0.00074812
eigenvalues EBANDS = -2566.20070053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75817140 eV
energy without entropy = -417.75891953 energy(sigma->0) = -417.75842078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10922
total energy-change (2. order) :-0.1401197E-01 (-0.8863086E-04)
number of electron 674.0000014 magnetization -0.1590298
augmentation part 200.1953521 magnetization -0.1116844
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.003363 electrons x Angstroem
Tr[quadrupol] -14400.128194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.191156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19155E-01 rms(broyden)= 0.19154E-01
rms(prec ) = 0.21091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
24.1006 8.6051 3.0197 1.8799 1.8799 2.1192 1.5435 1.5435 1.1988 1.1988
0.8772 0.7011 0.7011 0.7685 0.7685 0.6737 0.6737 0.5553 0.5553 0.5315
0.3959 0.3681 0.3594 0.3337 0.1402 0.3142 0.2999 0.2903 0.1625 0.1639
0.1659 0.1679 0.1895 0.1903 0.2699 0.2604 0.2295 0.2416 0.2416 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84334329
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399232.09958308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44772988
PAW double counting = 61741.27006249 -60120.23546887
entropy T*S EENTRO = 0.00077251
eigenvalues EBANDS = -2561.08031281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77218337 eV
energy without entropy = -417.77295588 energy(sigma->0) = -417.77244088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11828
total energy-change (2. order) : 0.1796638E-01 (-0.1379395E-03)
number of electron 674.0000014 magnetization -0.0278819
augmentation part 200.1833368 magnetization 0.0301855
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.038281 electrons x Angstroem
Tr[quadrupol] -14400.644198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -1.719221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11673E-01 rms(broyden)= 0.11671E-01
rms(prec ) = 0.12573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
23.8423 9.1976 3.0188 2.0771 2.0771 1.8767 1.8767 1.4706 1.1991 1.1991
0.9555 0.9555 0.7583 0.7583 0.7004 0.6724 0.6724 0.5803 0.5803 0.5325
0.4119 0.3817 0.3618 0.3618 0.1383 0.3259 0.1625 0.1639 0.1660 0.1679
0.1896 0.1902 0.3081 0.3007 0.2890 0.2703 0.2295 0.2545 0.2416 0.2416
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93292343
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399245.08470664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50155714
PAW double counting = 61734.57520517 -60113.47182627
entropy T*S EENTRO = 0.00099782
eigenvalues EBANDS = -2546.28964085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75421699 eV
energy without entropy = -417.75521481 energy(sigma->0) = -417.75454960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) :-0.2163912E-01 (-0.6296538E-04)
number of electron 674.0000014 magnetization 0.0175045
augmentation part 200.1785685 magnetization 0.0439441
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.048492 electrons x Angstroem
Tr[quadrupol] -14400.701578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -1.888395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90333E-02 rms(broyden)= 0.90325E-02
rms(prec ) = 0.11551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
23.8368 9.7498 3.0172 2.1410 2.1410 1.8864 1.8864 1.4714 1.2235 1.2235
1.0214 1.0214 0.7944 0.7944 0.6576 0.6576 0.6759 0.6759 0.5275 0.5187
0.5187 0.1390 0.4051 0.3714 0.3714 0.1625 0.1639 0.1659 0.1679 0.1894
0.1903 0.3278 0.3084 0.3084 0.2924 0.2857 0.2683 0.2295 0.2503 0.2415
0.2415 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76372378
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399247.25205799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49221105
PAW double counting = 61733.76315524 -60112.63540733
entropy T*S EENTRO = 0.00098923
eigenvalues EBANDS = -2543.98974331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77585611 eV
energy without entropy = -417.77684534 energy(sigma->0) = -417.77618585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.2665538E-01 (-0.3321553E-04)
number of electron 674.0000014 magnetization -0.0105640
augmentation part 200.1778978 magnetization -0.0002824
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.055580 electrons x Angstroem
Tr[quadrupol] -14400.721018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -1.998613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79993E-02 rms(broyden)= 0.79990E-02
rms(prec ) = 0.11362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
23.9190 10.1960 3.0218 2.1673 2.1673 1.8830 1.8830 1.3701 1.2862 1.2862
1.0535 1.0535 0.7727 0.7727 0.7413 0.7413 0.6748 0.6748 0.5977 0.5977
0.5611 0.4474 0.1392 0.3925 0.3666 0.3666 0.1625 0.1639 0.1659 0.1679
0.1894 0.1903 0.3224 0.3128 0.3088 0.2869 0.2899 0.2696 0.2295 0.2496
0.2415 0.2415 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65348437
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399248.02401621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46777240
PAW double counting = 61732.75980362 -60111.62481683
entropy T*S EENTRO = 0.00100372
eigenvalues EBANDS = -2543.11701577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80251149 eV
energy without entropy = -417.80351521 energy(sigma->0) = -417.80284606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9831
total energy-change (2. order) :-0.2330825E-01 (-0.1637677E-04)
number of electron 674.0000014 magnetization -0.0244082
augmentation part 200.1796283 magnetization -0.0128479
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.060149 electrons x Angstroem
Tr[quadrupol] -14400.726831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -1.983434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70844E-02 rms(broyden)= 0.70842E-02
rms(prec ) = 0.10163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
23.8853 11.0149 3.0456 2.3799 2.3799 1.8776 1.8776 1.4698 1.4698 1.2805
1.2805 1.0107 1.0107 0.7550 0.7550 0.6628 0.6628 0.7315 0.6884 0.5547
0.5547 0.5227 0.4058 0.1388 0.3728 0.3728 0.3488 0.1625 0.1639 0.1660
0.1679 0.1894 0.1903 0.3211 0.3133 0.3019 0.2876 0.2744 0.2684 0.2296
0.2416 0.2416 0.2479 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66864781
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399247.99070209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44148049
PAW double counting = 61731.40311167 -60110.26828868
entropy T*S EENTRO = 0.00106039
eigenvalues EBANDS = -2543.16240255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82581974 eV
energy without entropy = -417.82688013 energy(sigma->0) = -417.82617321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10497
total energy-change (2. order) :-0.1798701E-01 (-0.2422160E-04)
number of electron 674.0000014 magnetization -0.0579034
augmentation part 200.1810465 magnetization -0.0478642
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.068391 electrons x Angstroem
Tr[quadrupol] -14400.684626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -3.683600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52903E-02 rms(broyden)= 0.52901E-02
rms(prec ) = 0.72582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
19.9699 8.2028 2.4702 2.4702 2.1283 1.6752 1.6752 1.5172 1.5172 0.9302
0.9302 0.7963 0.7963 0.8031 0.8031 0.6282 0.6282 0.5515 0.5515 0.3987
0.3724 0.3724 0.3415 0.1630 0.1630 0.1674 0.1674 0.1984 0.1984 0.1901
0.2754 0.2754 0.3080 0.3033 0.2893 0.2678 0.2514 0.2414 0.2414 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96845069
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399248.91009399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42183927
PAW double counting = 61729.66635875 -60108.53007158
entropy T*S EENTRO = 0.00111064
eigenvalues EBANDS = -2540.54267375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84380676 eV
energy without entropy = -417.84491740 energy(sigma->0) = -417.84417697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7945
total energy-change (2. order) :-0.3413403E-03 (-0.3228794E-05)
number of electron 674.0000014 magnetization -0.0243139
augmentation part 200.1813992 magnetization -0.0067216
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.071992 electrons x Angstroem
Tr[quadrupol] -14400.708002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -4.521926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39230E-02 rms(broyden)= 0.39227E-02
rms(prec ) = 0.42758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
20.0894 8.9083 2.5836 2.5836 2.1963 1.7084 1.7084 1.9020 1.3423 1.0561
1.0561 0.8068 0.8068 0.8141 0.8141 0.6134 0.6134 0.5500 0.5500 0.4710
0.3958 0.3716 0.3639 0.1593 0.1593 0.1645 0.1645 0.1677 0.1978 0.1915
0.3118 0.3118 0.3103 0.3103 0.2959 0.2707 0.2667 0.2403 0.2417 0.2442
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.13011032
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399250.00445876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42186289
PAW double counting = 61730.00161281 -60108.87361594
entropy T*S EENTRO = 0.00113761
eigenvalues EBANDS = -2538.60207024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84414810 eV
energy without entropy = -417.84528571 energy(sigma->0) = -417.84452730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8749
total energy-change (2. order) :-0.2899312E-02 (-0.6729668E-05)
number of electron 674.0000014 magnetization -0.0227805
augmentation part 200.1805312 magnetization -0.0141447
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.078109 electrons x Angstroem
Tr[quadrupol] -14400.763993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction -4.673142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25664E-02 rms(broyden)= 0.25661E-02
rms(prec ) = 0.29868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
20.0975 9.4333 2.9083 2.5374 2.3880 1.7237 1.7237 1.9993 1.2860 1.1039
1.1039 0.8282 0.8282 0.8207 0.8207 0.6151 0.6151 0.5991 0.5991 0.5672
0.3998 0.3731 0.3731 0.3508 0.1612 0.1612 0.1645 0.1645 0.1677 0.1975
0.1916 0.2946 0.2946 0.3073 0.3073 0.2923 0.2689 0.2631 0.2411 0.2411
0.2492 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97886702
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399251.41945306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42196032
PAW double counting = 61729.89026771 -60108.76018281
entropy T*S EENTRO = 0.00111413
eigenvalues EBANDS = -2537.04089393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84704741 eV
energy without entropy = -417.84816154 energy(sigma->0) = -417.84741879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7808
total energy-change (2. order) :-0.1230028E-02 (-0.3438594E-05)
number of electron 674.0000014 magnetization -0.0206518
augmentation part 200.1805224 magnetization -0.0129914
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.081747 electrons x Angstroem
Tr[quadrupol] -14400.827460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -4.402964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18423E-02 rms(broyden)= 0.18419E-02
rms(prec ) = 0.19829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
20.0666 9.7915 3.4060 2.3950 2.3950 1.9751 1.6933 1.6933 1.2443 1.2443
0.9524 0.9097 0.9097 0.8387 0.8387 0.7218 0.7218 0.5868 0.5868 0.5712
0.4317 0.3985 0.3706 0.3706 0.1490 0.1616 0.1648 0.1648 0.1677 0.1909
0.1980 0.3364 0.2935 0.2935 0.3060 0.3060 0.2907 0.2690 0.2622 0.2493
0.2412 0.2412 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.24902836
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399252.39576908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42203285
PAW double counting = 61729.62707270 -60108.49526944
entropy T*S EENTRO = 0.00114558
eigenvalues EBANDS = -2536.33779162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84827744 eV
energy without entropy = -417.84942301 energy(sigma->0) = -417.84865930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7033
total energy-change (2. order) :-0.4362350E-03 (-0.1740988E-05)
number of electron 674.0000014 magnetization -0.0084655
augmentation part 200.1805988 magnetization -0.0016089
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.084426 electrons x Angstroem
Tr[quadrupol] -14400.876130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction -4.295342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14813E-02 rms(broyden)= 0.14810E-02
rms(prec ) = 0.17114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
19.9831 10.2402 3.6648 2.3720 2.3720 1.6493 1.6493 1.8463 1.5342 1.5342
1.0963 1.0963 0.8363 0.8363 0.7987 0.7433 0.7433 0.5697 0.5697 0.5786
0.5786 0.4069 0.3762 0.3762 0.1385 0.3545 0.1619 0.1647 0.1647 0.1676
0.1978 0.1907 0.3119 0.3119 0.3075 0.3075 0.2939 0.2734 0.2666 0.2410
0.2410 0.2498 0.2473 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35663688
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399253.20398346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42266125
PAW double counting = 61729.51048565 -60108.37744425
entropy T*S EENTRO = 0.00112903
eigenvalues EBANDS = -2535.63947199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84871367 eV
energy without entropy = -417.84984271 energy(sigma->0) = -417.84909002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6574
total energy-change (2. order) :-0.2742407E-04 (-0.7869706E-06)
number of electron 674.0000014 magnetization 0.0023935
augmentation part 200.1804219 magnetization 0.0061942
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.085935 electrons x Angstroem
Tr[quadrupol] -14400.899998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction -4.372136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92299E-03 rms(broyden)= 0.92261E-03
rms(prec ) = 0.11178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
12.3543 9.7336 2.8530 2.4776 1.5070 1.5070 1.9389 1.8070 1.8070 1.0760
0.9592 0.9592 0.7819 0.7819 0.6393 0.6393 0.5857 0.5857 0.4532 0.4064
0.4064 0.1298 0.1896 0.1620 0.1652 0.1652 0.1673 0.3582 0.3582 0.3335
0.3173 0.3224 0.2958 0.2730 0.2672 0.2395 0.2504 0.2468 0.2431 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27983573
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399253.76892023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42388579
PAW double counting = 61729.60611087 -60108.47185509
entropy T*S EENTRO = 0.00112825
eigenvalues EBANDS = -2535.00019963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84874110 eV
energy without entropy = -417.84986934 energy(sigma->0) = -417.84911718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6402
total energy-change (2. order) :-0.1631017E-03 (-0.4351204E-06)
number of electron 674.0000014 magnetization -0.0023347
augmentation part 200.1803750 magnetization -0.0015496
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.086232 electrons x Angstroem
Tr[quadrupol] -14400.902027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -4.387229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57174E-03 rms(broyden)= 0.57117E-03
rms(prec ) = 0.66118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
12.4488 9.7319 2.8586 2.4785 1.5366 1.5366 1.9256 1.9256 1.8482 1.2993
0.9810 0.9810 0.7821 0.7821 0.6725 0.6203 0.6203 0.5982 0.5501 0.4272
0.4055 0.4055 0.3554 0.3554 0.3455 0.1435 0.1895 0.1619 0.1651 0.1651
0.1674 0.3110 0.3110 0.2953 0.2731 0.2675 0.2395 0.2504 0.2469 0.2431
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26474134
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399253.89292516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42461016
PAW double counting = 61729.66990729 -60108.53505272
entropy T*S EENTRO = 0.00112116
eigenvalues EBANDS = -2534.86257948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84890420 eV
energy without entropy = -417.85002536 energy(sigma->0) = -417.84927792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5357
total energy-change (2. order) :-0.4279861E-03 (-0.4954067E-06)
number of electron 674.0000014 magnetization -0.0009661
augmentation part 200.1805867 magnetization 0.0003942
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.086799 electrons x Angstroem
Tr[quadrupol] -14400.891297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction -4.675053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86350E-03 rms(broyden)= 0.86313E-03
rms(prec ) = 0.11986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
12.4687 9.7277 2.9103 2.4842 2.0010 2.0010 1.5105 1.5105 1.8299 1.6112
0.9781 0.9781 0.9030 0.7829 0.7829 0.6762 0.6201 0.5933 0.5933 0.4681
0.1349 0.4073 0.4073 0.1889 0.1622 0.1651 0.1651 0.1672 0.3678 0.3582
0.3582 0.3294 0.3126 0.3126 0.2960 0.2713 0.2674 0.2496 0.2394 0.2421
0.2447 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97691443
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399253.93454002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42400978
PAW double counting = 61729.65157869 -60108.51673798
entropy T*S EENTRO = 0.00112365
eigenvalues EBANDS = -2534.53295395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84933218 eV
energy without entropy = -417.85045584 energy(sigma->0) = -417.84970673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) :-0.1507137E-03 (-0.1871286E-06)
number of electron 674.0000014 magnetization -0.0003231
augmentation part 200.1805179 magnetization 0.0004871
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.087450 electrons x Angstroem
Tr[quadrupol] -14400.901585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -4.710116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57347E-03 rms(broyden)= 0.57294E-03
rms(prec ) = 0.81088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
12.6536 9.7853 3.2885 2.4752 1.5047 1.5047 2.1491 1.9133 1.9133 1.8641
1.0341 0.9779 0.9779 0.7825 0.7825 0.7711 0.6001 0.6001 0.6081 0.6081
0.1332 0.4166 0.4024 0.4024 0.1889 0.1622 0.1652 0.1652 0.1672 0.3613
0.3526 0.3526 0.3205 0.3124 0.3124 0.2963 0.2711 0.2669 0.2495 0.2392
0.2421 0.2440 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.94184805
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399254.18268439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42438107
PAW double counting = 61729.72007337 -60108.58541324
entropy T*S EENTRO = 0.00112639
eigenvalues EBANDS = -2534.25008734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84948290 eV
energy without entropy = -417.85060929 energy(sigma->0) = -417.84985836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4323
total energy-change (2. order) :-0.1244492E-03 (-0.2022656E-06)
number of electron 674.0000014 magnetization -0.0005533
augmentation part 200.1804643 magnetization -0.0000175
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.088475 electrons x Angstroem
Tr[quadrupol] -14400.901699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -5.029302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35098E-03 rms(broyden)= 0.35011E-03
rms(prec ) = 0.47316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
12.6520 9.7546 3.6249 2.3955 2.3955 1.5035 1.5035 1.9355 1.9355 1.8287
1.1612 0.9651 0.9651 0.8687 0.7821 0.7821 0.6400 0.6105 0.6105 0.6141
0.1328 0.4270 0.4092 0.4092 0.1890 0.1622 0.1652 0.1652 0.1671 0.3892
0.3603 0.3603 0.3464 0.3097 0.3097 0.2995 0.2995 0.2712 0.2670 0.2495
0.2392 0.2417 0.2440 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.62265700
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399254.49493009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42471823
PAW double counting = 61729.74546801 -60108.61104526
entropy T*S EENTRO = 0.00112830
eigenvalues EBANDS = -2533.61887676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84960735 eV
energy without entropy = -417.85073565 energy(sigma->0) = -417.84998345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3554
total energy-change (2. order) :-0.4177287E-04 (-0.9150927E-07)
number of electron 674.0000014 magnetization 0.0005924
augmentation part 200.1804463 magnetization 0.0011685
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.089034 electrons x Angstroem
Tr[quadrupol] -14400.895650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -5.326718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27874E-03 rms(broyden)= 0.27767E-03
rms(prec ) = 0.37572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
10.9994 4.3887 3.6869 2.4384 2.0811 2.0811 1.4593 1.4593 1.2652 1.2267
1.2267 1.0873 0.8034 0.7552 0.7552 0.7204 0.6169 0.5699 0.5104 0.1175
0.4360 0.4113 0.1625 0.1644 0.1668 0.1661 0.3724 0.3724 0.3589 0.3444
0.3124 0.3124 0.2916 0.2708 0.2660 0.2389 0.2426 0.2441 0.2493 0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.32523787
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399254.66386910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42486198
PAW double counting = 61729.74577691 -60108.61150355
entropy T*S EENTRO = 0.00112734
eigenvalues EBANDS = -2533.15255378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84964912 eV
energy without entropy = -417.85077646 energy(sigma->0) = -417.85002490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3014
total energy-change (2. order) :-0.1462388E-04 (-0.4469303E-07)
number of electron 674.0000014 magnetization -0.0001617
augmentation part 200.1804276 magnetization 0.0001290
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.089488 electrons x Angstroem
Tr[quadrupol] -14400.889330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -5.620909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17783E-03 rms(broyden)= 0.17614E-03
rms(prec ) = 0.24095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
11.1328 4.2480 3.8287 2.5867 2.1389 2.1389 1.4407 1.4407 1.4586 1.4586
1.1687 0.9920 0.9920 0.8043 0.7617 0.7617 0.6714 0.5853 0.5257 0.4869
0.1160 0.4215 0.4100 0.1624 0.1644 0.1668 0.1660 0.3742 0.3742 0.3454
0.3331 0.3132 0.3132 0.2916 0.2856 0.2708 0.2659 0.2389 0.2492 0.2426
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.03104446
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399254.83173193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42510649
PAW double counting = 61729.75717962 -60108.62307138
entropy T*S EENTRO = 0.00112669
eigenvalues EBANDS = -2532.69059092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84966374 eV
energy without entropy = -417.85079043 energy(sigma->0) = -417.85003931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3325
total energy-change (2. order) :-0.5848402E-04 (-0.5524079E-07)
number of electron 674.0000014 magnetization 0.0004694
augmentation part 200.1804583 magnetization 0.0008427
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.089822 electrons x Angstroem
Tr[quadrupol] -14400.880693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction -5.909847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12228E-03 rms(broyden)= 0.11981E-03
rms(prec ) = 0.13760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
11.1603 4.2515 3.9704 2.9506 2.2617 1.9933 1.4165 1.4165 1.8114 1.2667
1.1707 1.0967 1.0967 0.8303 0.8303 0.7029 0.7029 0.6203 0.5853 0.5159
0.1048 0.4447 0.4127 0.4127 0.1622 0.1644 0.1668 0.1659 0.3695 0.3695
0.3459 0.3213 0.3108 0.3136 0.2921 0.2826 0.2704 0.2659 0.2389 0.2478
0.2435 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.74210451
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399254.94332213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42514793
PAW double counting = 61729.74074505 -60108.60683563
entropy T*S EENTRO = 0.00112792
eigenvalues EBANDS = -2532.28996309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84972223 eV
energy without entropy = -417.85085015 energy(sigma->0) = -417.85009820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.2985415E-04 (-0.4843187E-07)
number of electron 674.0000014 magnetization 0.0004221
augmentation part 200.1804615 magnetization 0.0005524
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.089331 electrons x Angstroem
Tr[quadrupol] -14401.046839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction -2.679213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59907E-03 rms(broyden)= 0.59854E-03
rms(prec ) = 0.87761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
11.2707 4.2278 3.7079 3.7079 2.3545 1.4244 1.4244 1.9604 1.8185 1.3986
1.1387 1.1387 1.1628 0.9825 0.8321 0.7045 0.7045 0.0459 0.6276 0.5925
0.5413 0.5413 0.4160 0.4160 0.3798 0.3798 0.1621 0.1644 0.1668 0.1659
0.3442 0.3225 0.3140 0.3111 0.2930 0.2910 0.2360 0.2408 0.2435 0.2478
0.2703 0.2663 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97274065
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399255.02618917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42525499
PAW double counting = 61729.73842695 -60108.60457708
entropy T*S EENTRO = 0.00113090
eigenvalues EBANDS = -2535.43781255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84975208 eV
energy without entropy = -417.85088298 energy(sigma->0) = -417.85012905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2263
total energy-change (2. order) :-0.1485213E-04 (-0.4471971E-08)
number of electron 674.0000014 magnetization 0.0004089
augmentation part 200.1804613 magnetization 0.0005333
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.089299 electrons x Angstroem
Tr[quadrupol] -14401.113853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction -1.346076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30673E-03 rms(broyden)= 0.30576E-03
rms(prec ) = 0.45562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
11.4449 4.1165 4.1165 3.9330 2.3557 2.0557 1.4351 1.4351 1.7807 1.5149
1.3652 1.1039 1.1039 1.0775 0.8165 0.7253 0.7253 0.0481 0.6209 0.6209
0.5592 0.5592 0.4383 0.4139 0.4139 0.1622 0.1644 0.1668 0.1660 0.3830
0.3740 0.3453 0.3217 0.3138 0.3091 0.2930 0.2857 0.2349 0.2703 0.2665
0.2601 0.2408 0.2434 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30587855
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399255.00639686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42523344
PAW double counting = 61729.73401707 -60108.60010366
entropy T*S EENTRO = 0.00112832
eigenvalues EBANDS = -2536.79079701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84976693 eV
energy without entropy = -417.85089525 energy(sigma->0) = -417.85014304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2243
total energy-change (2. order) :-0.9343916E-05 (-0.3806234E-08)
number of electron 674.0000014 magnetization 0.0004089
augmentation part 200.1804613 magnetization 0.0005333
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.089584 electrons x Angstroem
Tr[quadrupol] -14401.141592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -0.815797 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83615629
Ewald energy TEWEN = 349344.13063990
-Hartree energ DENC = -399255.01439710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42525920
PAW double counting = 61729.72558974 -60108.59158029
entropy T*S EENTRO = 0.00112684
eigenvalues EBANDS = -2537.31320417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84977628 eV
energy without entropy = -417.85090311 energy(sigma->0) = -417.85015189
--------------------------------------------------------------------------------------------------------
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 -73.8391 2 -73.8384 3 -73.8415 4 -73.8309 5 -73.8320
6 -73.8144 7 -73.8322 8 -73.8313 9 -73.8164 10 -73.8299
11 -73.8312 12 -73.8321 13 -73.8159 14 -73.8293 15 -73.8304
16 -73.8096 17 -74.3663 18 -74.3601 19 -74.3748 20 -74.3649
21 -74.3645 22 -74.3662 23 -74.3614 24 -74.3362 25 -74.3643
26 -74.3699 27 -74.3614 28 -74.3393 29 -74.3785 30 -74.3701
31 -74.3339 32 -74.3719 33 -74.3743 34 -74.3619 35 -74.3848
36 -74.3681 37 -74.3613 38 -74.3697 39 -74.3689 40 -74.3621
41 -74.3637 42 -74.3764 43 -74.3712 44 -74.3675 45 -74.3645
46 -74.3716 47 -74.3664 48 -74.3580 49 -73.9266 50 -73.8322
51 -74.1705 52 -73.8414 53 -73.8362 54 -73.8613 55 -73.8335
56 -73.8745 57 -73.8364 58 -73.8397 59 -73.8555 60 -73.8681
61 -73.8705 62 -73.8495 63 -73.8779 64 -73.8690 65 -40.9623
66 -40.6740 67 -39.7304 68 -40.6352 69 -77.5897 70 -77.0947
71 -76.2040 72 -76.4521 73 -94.7078
E-fermi : -0.1910 XC(G=0): -5.1697 alpha+bet : -5.3850
Fermi energy: -0.1910206131
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2174 1.00000
2 -22.0790 1.00000
3 -21.3998 1.00000
4 -20.6276 1.00000
5 -10.4490 1.00000
6 -9.8066 1.00000
7 -9.7279 1.00000
8 -9.4742 1.00000
9 -8.4271 1.00000
10 -7.9804 1.00000
11 -7.9690 1.00000
12 -7.9648 1.00000
13 -7.9633 1.00000
14 -7.9605 1.00000
15 -7.9582 1.00000
16 -7.3560 1.00000
17 -7.2699 1.00000
18 -7.2391 1.00000
19 -7.0517 1.00000
20 -7.0356 1.00000
21 -7.0314 1.00000
22 -6.9379 1.00000
23 -6.8957 1.00000
24 -6.8910 1.00000
25 -6.8895 1.00000
26 -6.8602 1.00000
27 -6.8566 1.00000
28 -6.8559 1.00000
29 -6.8532 1.00000
30 -6.8517 1.00000
31 -6.7207 1.00000
32 -6.4410 1.00000
33 -6.4315 1.00000
34 -6.4278 1.00000
35 -6.4191 1.00000
36 -6.4136 1.00000
37 -6.1436 1.00000
38 -6.1306 1.00000
39 -6.1298 1.00000
40 -6.1291 1.00000
41 -6.1255 1.00000
42 -6.1243 1.00000
43 -6.1227 1.00000
44 -6.1197 1.00000
45 -6.1136 1.00000
46 -6.1116 1.00000
47 -6.1098 1.00000
48 -6.1076 1.00000
49 -6.1069 1.00000
50 -6.1063 1.00000
51 -6.1013 1.00000
52 -6.0111 1.00000
53 -6.0033 1.00000
54 -6.0025 1.00000
55 -5.9819 1.00000
56 -5.9633 1.00000
57 -5.9584 1.00000
58 -5.9529 1.00000
59 -5.9529 1.00000
60 -5.9504 1.00000
61 -5.8248 1.00000
62 -5.7642 1.00000
63 -5.7587 1.00000
64 -5.7572 1.00000
65 -5.7541 1.00000
66 -5.7468 1.00000
67 -5.6751 1.00000
68 -5.6407 1.00000
69 -5.6352 1.00000
70 -5.6330 1.00000
71 -5.6295 1.00000
72 -5.6287 1.00000
73 -5.5994 1.00000
74 -5.2912 1.00000
75 -5.2844 1.00000
76 -5.2797 1.00000
77 -5.2777 1.00000
78 -5.2757 1.00000
79 -5.2744 1.00000
80 -5.1960 1.00000
81 -5.1712 1.00000
82 -5.1666 1.00000
83 -5.1340 1.00000
84 -5.1187 1.00000
85 -5.1167 1.00000
86 -5.1140 1.00000
87 -5.1117 1.00000
88 -5.0941 1.00000
89 -5.0803 1.00000
90 -5.0778 1.00000
91 -5.0756 1.00000
92 -5.0730 1.00000
93 -5.0683 1.00000
94 -5.0653 1.00000
95 -4.8335 1.00000
96 -4.6727 1.00000
97 -4.6598 1.00000
98 -4.6559 1.00000
99 -4.6475 1.00000
100 -4.6461 1.00000
101 -4.6355 1.00000
102 -4.6230 1.00000
103 -4.6179 1.00000
104 -4.6159 1.00000
105 -4.6103 1.00000
106 -4.6073 1.00000
107 -4.6054 1.00000
108 -4.6029 1.00000
109 -4.6010 1.00000
110 -4.5999 1.00000
111 -4.5959 1.00000
112 -4.5863 1.00000
113 -4.5433 1.00000
114 -4.4779 1.00000
115 -4.4769 1.00000
116 -4.4722 1.00000
117 -4.4684 1.00000
118 -4.4649 1.00000
119 -4.4171 1.00000
120 -4.2462 1.00000
121 -4.1959 1.00000
122 -4.1916 1.00000
123 -4.1877 1.00000
124 -4.1789 1.00000
125 -4.1766 1.00000
126 -4.1732 1.00000
127 -4.1705 1.00000
128 -4.1672 1.00000
129 -4.1246 1.00000
130 -4.1001 1.00000
131 -4.0951 1.00000
132 -4.0821 1.00000
133 -4.0431 1.00000
134 -4.0312 1.00000
135 -4.0267 1.00000
136 -4.0247 1.00000
137 -4.0197 1.00000
138 -4.0175 1.00000
139 -3.9906 1.00000
140 -3.8904 1.00000
141 -3.8822 1.00000
142 -3.8757 1.00000
143 -3.8746 1.00000
144 -3.8730 1.00000
145 -3.8681 1.00000
146 -3.8641 1.00000
147 -3.8606 1.00000
148 -3.8498 1.00000
149 -3.7562 1.00000
150 -3.7548 1.00000
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154 -3.6377 1.00000
155 -3.6330 1.00000
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159 -3.5591 1.00000
160 -3.4952 1.00000
161 -3.4055 1.00000
162 -3.3918 1.00000
163 -3.3895 1.00000
164 -3.3880 1.00000
165 -3.3867 1.00000
166 -3.3802 1.00000
167 -3.3224 1.00000
168 -3.3047 1.00000
169 -3.2900 1.00000
170 -3.2890 1.00000
171 -3.2807 1.00000
172 -3.2736 1.00000
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174 -3.2666 1.00000
175 -3.2223 1.00000
176 -3.2190 1.00000
177 -3.2088 1.00000
178 -3.2042 1.00000
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180 -3.1962 1.00000
181 -3.1947 1.00000
182 -3.1943 1.00000
183 -3.1910 1.00000
184 -3.1894 1.00000
185 -3.1882 1.00000
186 -3.1861 1.00000
187 -3.1820 1.00000
188 -3.1812 1.00000
189 -3.1788 1.00000
190 -3.1769 1.00000
191 -3.1747 1.00000
192 -3.1729 1.00000
193 -3.1702 1.00000
194 -3.1540 1.00000
195 -3.0625 1.00000
196 -3.0596 1.00000
197 -3.0532 1.00000
198 -3.0509 1.00000
199 -3.0473 1.00000
200 -3.0458 1.00000
201 -3.0060 1.00000
202 -3.0036 1.00000
203 -2.9919 1.00000
204 -2.9826 1.00000
205 -2.9788 1.00000
206 -2.9583 1.00000
207 -2.9365 1.00000
208 -2.9210 1.00000
209 -2.9035 1.00000
210 -2.9024 1.00000
211 -2.8885 1.00000
212 -2.8701 1.00000
213 -2.8682 1.00000
214 -2.8646 1.00000
215 -2.8550 1.00000
216 -2.8397 1.00000
217 -2.7905 1.00000
218 -2.4996 1.00000
219 -2.4961 1.00000
220 -2.4885 1.00000
221 -2.4875 1.00000
222 -2.4857 1.00000
223 -2.4806 1.00000
224 -2.4735 1.00000
225 -2.4148 1.00000
226 -2.4137 1.00000
227 -2.4107 1.00000
228 -2.4104 1.00000
229 -2.4072 1.00000
230 -2.4014 1.00000
231 -2.3489 1.00000
232 -2.3465 1.00000
233 -2.3403 1.00000
234 -2.3111 1.00000
235 -2.2993 1.00000
236 -2.2799 1.00000
237 -2.2165 1.00000
238 -2.2112 1.00000
239 -2.2034 1.00000
240 -2.2008 1.00000
241 -2.1997 1.00000
242 -2.1819 1.00000
243 -2.1319 1.00000
244 -2.1286 1.00000
245 -2.1258 1.00000
246 -2.1228 1.00000
247 -2.1132 1.00000
248 -2.0307 1.00000
249 -1.8426 1.00000
250 -1.8378 1.00000
251 -1.8326 1.00000
252 -1.8110 1.00000
253 -1.8093 1.00000
254 -1.8071 1.00000
255 -1.7883 1.00000
256 -1.7752 1.00000
257 -1.7701 1.00000
258 -1.7557 1.00000
259 -1.7440 1.00000
260 -1.7402 1.00000
261 -1.7384 1.00000
262 -1.7345 1.00000
263 -1.7205 1.00000
264 -1.7165 1.00000
265 -1.7125 1.00000
266 -1.7085 1.00000
267 -1.7041 1.00000
268 -1.7026 1.00000
269 -1.5438 1.00000
270 -1.5404 1.00000
271 -1.5381 1.00000
272 -1.5249 1.00000
273 -1.5131 1.00000
274 -1.5110 1.00000
275 -1.4917 1.00000
276 -1.4869 1.00000
277 -1.4770 1.00000
278 -1.4721 1.00000
279 -1.4657 1.00000
280 -1.4454 1.00000
281 -1.4266 1.00000
282 -1.4226 1.00000
283 -1.4165 1.00000
284 -1.4126 1.00000
285 -1.4046 1.00000
286 -1.3777 1.00000
287 -1.3691 1.00000
288 -1.2618 1.00000
289 -1.2603 1.00000
290 -1.2462 1.00000
291 -1.2440 1.00000
292 -1.2431 1.00000
293 -1.2370 1.00000
294 -1.2357 1.00000
295 -1.1547 1.00000
296 -1.1508 1.00000
297 -1.1399 1.00000
298 -0.9571 1.00000
299 -0.9516 1.00000
300 -0.9254 1.00000
301 -0.7623 1.00000
302 -0.7545 1.00000
303 -0.7335 1.00000
304 -0.7305 1.00000
305 -0.7278 1.00000
306 -0.7254 1.00000
307 -0.6702 1.00000
308 -0.6666 1.00000
309 -0.6432 1.00000
310 -0.5357 1.00000
311 -0.5304 1.00000
312 -0.5265 1.00000
313 -0.5190 1.00000
314 -0.5164 1.00000
315 -0.4520 1.00000
316 -0.4149 1.00000
317 -0.4038 1.00000
318 -0.3508 1.00003
319 -0.3307 1.00028
320 -0.3282 1.00037
321 -0.3212 1.00072
322 -0.2221 0.92971
323 -0.2128 0.83304
324 -0.1710 0.18880
325 -0.1675 0.14663
326 -0.1544 0.02953
327 -0.1518 0.01382
328 -0.1500 0.00489
329 -0.1495 0.00271
330 -0.1477 -0.00516
331 -0.1449 -0.01516
332 -0.1428 -0.02105
333 -0.1410 -0.02510
334 -0.1380 -0.03032
335 -0.1181 -0.02942
336 -0.1005 -0.01407
337 -0.0982 -0.01237
338 -0.0957 -0.01072
339 0.0508 -0.00000
340 0.0645 -0.00000
341 0.0701 -0.00000
342 0.0747 -0.00000
343 0.0820 -0.00000
344 0.0871 -0.00000
345 0.0899 -0.00000
346 0.0902 -0.00000
347 0.1023 -0.00000
348 0.1044 -0.00000
349 0.1079 -0.00000
350 0.1111 -0.00000
351 0.1126 -0.00000
352 0.1166 -0.00000
353 0.2457 -0.00000
354 0.3749 -0.00000
355 0.3803 -0.00000
356 0.3932 -0.00000
357 0.4287 -0.00000
358 0.4290 -0.00000
359 0.4294 -0.00000
360 0.5060 -0.00000
361 0.7492 -0.00000
362 0.7534 -0.00000
363 0.8013 -0.00000
364 1.2197 0.00000
365 1.8658 0.00000
366 1.8693 0.00000
367 1.8716 0.00000
368 1.8734 0.00000
369 1.8750 0.00000
370 1.8755 0.00000
371 2.1299 0.00000
372 2.1368 0.00000
373 2.1705 0.00000
374 2.1739 0.00000
375 2.1881 0.00000
376 2.2001 0.00000
377 2.2066 0.00000
378 2.2181 0.00000
379 2.3475 0.00000
380 2.3985 0.00000
381 2.4013 0.00000
382 2.4122 0.00000
383 2.4168 0.00000
384 2.4243 0.00000
385 2.4559 0.00000
386 2.5449 0.00000
387 2.5500 0.00000
388 2.5802 0.00000
389 2.8748 0.00000
390 2.8810 0.00000
391 2.8889 0.00000
392 3.4834 0.00000
393 3.5074 0.00000
394 3.5119 0.00000
395 3.5194 0.00000
396 3.5391 0.00000
397 3.6151 0.00000
398 4.1529 0.00000
399 4.2912 0.00000
400 4.3692 0.00000
401 4.4759 0.00000
402 4.4975 0.00000
403 4.5635 0.00000
404 4.7273 0.00000
405 5.0476 0.00000
406 5.2416 0.00000
407 5.2741 0.00000
408 5.3161 0.00000
409 5.3400 0.00000
410 5.3730 0.00000
411 5.3875 0.00000
412 5.4107 0.00000
413 5.4538 0.00000
414 5.5201 0.00000
415 5.6797 0.00000
416 5.7897 0.00000
417 5.8168 0.00000
418 5.8788 0.00000
419 5.9008 0.00000
420 5.9255 0.00000
421 5.9737 0.00000
422 6.0565 0.00000
423 6.1041 0.00000
424 6.2542 0.00000
425 6.3081 0.00000
426 6.4061 0.00000
427 6.4126 0.00000
428 6.4380 0.00000
429 6.4649 0.00000
430 6.5268 0.00000
431 6.6257 0.00000
432 6.7711 0.00000
433 6.7924 0.00000
434 6.8335 0.00000
435 6.8756 0.00000
436 6.9653 0.00000
437 6.9929 0.00000
438 7.0224 0.00000
439 7.0590 0.00000
440 7.1743 0.00000
441 7.1772 0.00000
442 7.2014 0.00000
443 7.2120 0.00000
444 7.2588 0.00000
445 7.2724 0.00000
446 7.2987 0.00000
447 7.3794 0.00000
448 7.4875 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2173 1.00000
2 -22.0789 1.00000
3 -21.3996 1.00000
4 -20.6275 1.00000
5 -10.4490 1.00000
6 -9.7303 1.00000
7 -9.5610 1.00000
8 -9.4736 1.00000
9 -8.8815 1.00000
10 -8.2762 1.00000
11 -8.2683 1.00000
12 -8.1869 1.00000
13 -7.5566 1.00000
14 -7.3912 1.00000
15 -7.3801 1.00000
16 -7.2733 1.00000
17 -7.2466 1.00000
18 -7.0751 1.00000
19 -7.0515 1.00000
20 -7.0388 1.00000
21 -7.0273 1.00000
22 -7.0113 1.00000
23 -6.8831 1.00000
24 -6.8651 1.00000
25 -6.8112 1.00000
26 -6.7815 1.00000
27 -6.7076 1.00000
28 -6.7033 1.00000
29 -6.6583 1.00000
30 -6.6426 1.00000
31 -6.6392 1.00000
32 -6.5249 1.00000
33 -6.5177 1.00000
34 -6.4949 1.00000
35 -6.4375 1.00000
36 -6.4268 1.00000
37 -6.4206 1.00000
38 -6.4136 1.00000
39 -6.3988 1.00000
40 -6.3197 1.00000
41 -6.3060 1.00000
42 -6.3021 1.00000
43 -6.2800 1.00000
44 -6.2749 1.00000
45 -6.1707 1.00000
46 -6.1589 1.00000
47 -6.1449 1.00000
48 -6.0976 1.00000
49 -6.0628 1.00000
50 -6.0597 1.00000
51 -6.0075 1.00000
52 -5.9971 1.00000
53 -5.9730 1.00000
54 -5.9613 1.00000
55 -5.9392 1.00000
56 -5.9250 1.00000
57 -5.9206 1.00000
58 -5.9033 1.00000
59 -5.9010 1.00000
60 -5.8970 1.00000
61 -5.8912 1.00000
62 -5.8878 1.00000
63 -5.8860 1.00000
64 -5.8849 1.00000
65 -5.7955 1.00000
66 -5.7877 1.00000
67 -5.7507 1.00000
68 -5.7275 1.00000
69 -5.7112 1.00000
70 -5.6525 1.00000
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72 -5.6028 1.00000
73 -5.5444 1.00000
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76 -5.4922 1.00000
77 -5.4813 1.00000
78 -5.4765 1.00000
79 -5.3392 1.00000
80 -5.3358 1.00000
81 -5.2268 1.00000
82 -5.2173 1.00000
83 -5.1636 1.00000
84 -5.1551 1.00000
85 -5.1237 1.00000
86 -5.1014 1.00000
87 -5.0878 1.00000
88 -5.0168 1.00000
89 -5.0094 1.00000
90 -4.9900 1.00000
91 -4.9823 1.00000
92 -4.9676 1.00000
93 -4.9446 1.00000
94 -4.9250 1.00000
95 -4.9113 1.00000
96 -4.8750 1.00000
97 -4.8360 1.00000
98 -4.8166 1.00000
99 -4.7997 1.00000
100 -4.7590 1.00000
101 -4.7426 1.00000
102 -4.7162 1.00000
103 -4.7113 1.00000
104 -4.6960 1.00000
105 -4.6842 1.00000
106 -4.6500 1.00000
107 -4.6315 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.62593
E6 (eV) : -19.8806
E8 (eV) : -17.7453
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 384977.21398384256.03484************ -195.23672 256.68131 135.79217
Hartree395193.81183394612.79049************ -78.57852 187.70334 172.95631
E(xc) -2990.39522 -2991.06452 -3010.19873 -0.46931 0.23030 -0.24519
Local ************************798256.45526 249.24728 -438.13797 -315.90813
n-local 308.14860 308.45400 243.70099 -0.41723 0.25872 -0.68860
augment 3335.96528 3337.18891 3450.60955 1.15036 -0.78737 0.40016
Kinetic 9851.34102 9856.50889 10172.72796 23.37885 -5.43337 8.64082
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59670 -39.53596 -26.56706 0.00030 -0.01941 -0.03365
-------------------------------------------------------------------------------------
Total -66.82084 -66.61065 -0.40892 -0.92499 0.49557 0.91389
in kB -34.61700 -34.50811 -0.21184 -0.47920 0.25673 0.47345
external pressure = -23.11 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.179E+01 -.439E+01 0.106E+04 -.180E+01 0.431E+01 -.106E+04 0.122E-01 0.936E-01 -.547E+00 -.153E-03 -.148E-03 -.811E-02
-.234E+01 0.121E+01 0.106E+04 0.233E+01 -.120E+01 -.106E+04 0.565E-02 0.122E-01 -.564E+00 -.512E-03 0.114E-02 -.799E-02
0.133E+00 0.200E+01 0.106E+04 -.139E+00 -.197E+01 -.106E+04 -.878E-02 -.355E-01 -.526E+00 -.114E-03 0.381E-03 -.801E-02
-.254E+01 0.396E+01 0.106E+04 0.245E+01 -.392E+01 -.106E+04 0.104E+00 -.406E-01 -.548E+00 0.104E-02 0.636E-03 -.816E-02
-.259E+00 -.568E+00 0.106E+04 0.277E+00 0.587E+00 -.106E+04 0.327E-02 -.301E-01 -.512E+00 -.472E-03 0.114E-03 -.827E-02
-.204E+00 0.136E+02 -.757E+03 -.847E-02 -.135E+02 0.757E+03 0.235E+00 -.105E+00 0.181E+00 0.960E-03 0.394E-03 -.833E-02
0.110E+02 -.147E+02 -.771E+03 -.110E+02 0.145E+02 0.771E+03 0.376E-02 0.162E+00 0.264E+00 -.356E-04 0.186E-03 -.825E-02
0.176E+02 0.926E+01 -.789E+03 -.173E+02 -.912E+01 0.789E+03 -.275E+00 -.166E+00 0.108E+00 -.469E-03 0.829E-03 -.822E-02
0.769E+01 -.618E+01 -.779E+03 -.768E+01 0.619E+01 0.779E+03 -.213E-01 0.106E-02 0.461E+00 -.102E-02 0.113E-03 -.868E-02
-.308E+01 0.149E+02 -.773E+03 0.313E+01 -.149E+02 0.772E+03 -.507E-01 -.298E-01 0.538E+00 0.559E-03 0.142E-03 -.838E-02
-.760E+00 -.246E+00 -.786E+03 0.784E+00 0.254E+00 0.786E+03 -.211E-01 -.285E-02 0.489E+00 -.407E-04 -.105E-02 -.853E-02
0.407E+01 0.134E+02 -.777E+03 -.407E+01 -.134E+02 0.777E+03 -.457E-02 -.362E-02 0.458E+00 0.546E-03 -.470E-03 -.818E-02
0.505E+01 -.614E+01 -.778E+03 -.500E+01 0.614E+01 0.778E+03 -.477E-01 0.242E-02 0.537E+00 -.423E-03 -.104E-03 -.834E-02
-.106E+02 -.730E+01 -.776E+03 0.106E+02 0.729E+01 0.775E+03 0.208E-02 0.987E-02 0.489E+00 -.149E-04 -.409E-03 -.897E-02
-.143E+02 0.913E+01 -.751E+03 0.143E+02 -.920E+01 0.751E+03 -.425E-02 0.739E-01 0.529E+00 0.527E-03 0.729E-03 -.885E-02
-.807E+01 -.138E+02 -.746E+03 0.806E+01 0.138E+02 0.746E+03 0.199E-01 -.170E-01 0.422E+00 0.107E-02 -.318E-03 -.868E-02
-.207E+01 0.399E+01 -.776E+03 0.210E+01 -.403E+01 0.776E+03 -.281E-01 0.403E-01 0.544E+00 -.103E-02 0.115E-02 -.871E-02
-.510E+01 -.801E+01 -.781E+03 0.509E+01 0.800E+01 0.781E+03 0.337E-02 0.918E-02 0.483E+00 0.499E-03 -.139E-02 -.846E-02
0.280E+01 0.271E+01 -.781E+03 -.284E+01 -.268E+01 0.781E+03 0.436E-01 -.360E-01 0.534E+00 -.492E-03 0.602E-04 -.826E-02
0.737E+00 -.143E+02 -.770E+03 -.800E+00 0.143E+02 0.769E+03 0.667E-01 -.223E-01 0.557E+00 -.391E-04 -.477E-03 -.822E-02
-.381E+01 0.448E+01 -.788E+03 0.380E+01 -.449E+01 0.787E+03 0.899E-02 0.391E-02 0.402E+00 -.615E-03 0.615E-03 -.833E-02
-.389E+02 0.220E+02 -.242E+04 0.395E+02 -.221E+02 0.242E+04 -.537E+00 0.712E-01 0.131E+01 0.548E-03 0.139E-03 -.280E-02
0.470E+01 0.804E+02 -.257E+04 -.453E+01 -.807E+02 0.256E+04 -.178E+00 0.324E+00 0.984E+00 0.409E-03 -.426E-04 -.199E-02
0.597E+02 0.207E+02 -.244E+04 -.598E+02 -.208E+02 0.244E+04 0.911E-01 0.155E+00 0.213E+01 0.166E-04 0.262E-03 -.184E-02
-.321E+02 0.543E+02 -.260E+04 0.321E+02 -.544E+02 0.260E+04 -.334E-02 0.681E-02 0.675E+00 0.144E-03 0.199E-03 -.240E-02
0.110E+02 -.852E+02 -.253E+04 -.108E+02 0.856E+02 0.253E+04 -.182E+00 -.377E+00 0.829E+00 0.164E-03 -.244E-04 -.230E-02
0.498E+01 -.212E+02 -.263E+04 -.499E+01 0.212E+02 0.263E+04 0.104E-01 -.675E-02 0.930E+00 -.198E-03 0.519E-04 -.206E-02
0.433E+02 -.490E+02 -.259E+04 -.434E+02 0.492E+02 0.259E+04 0.133E+00 -.239E+00 0.743E+00 -.236E-03 0.215E-04 -.229E-02
0.149E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 0.471E-03 0.258E-01 0.953E+00 0.346E-04 -.113E-03 -.223E-02
0.329E+02 0.421E+02 -.261E+04 -.331E+02 -.424E+02 0.260E+04 0.177E+00 0.339E+00 0.120E+01 0.305E-04 0.160E-03 -.169E-02
0.372E+02 0.687E+01 -.260E+04 -.376E+02 -.686E+01 0.260E+04 0.364E+00 -.935E-02 0.108E+01 -.445E-03 0.449E-03 -.233E-02
-.647E+01 0.167E+02 -.263E+04 0.645E+01 -.167E+02 0.263E+04 0.177E-01 0.453E-02 0.972E+00 -.584E-03 0.318E-03 -.207E-02
-.546E+02 0.102E+02 -.258E+04 0.547E+02 -.101E+02 0.258E+04 -.309E-01 -.159E-01 0.808E+00 -.102E-03 0.280E-03 -.289E-02
-.560E+01 0.301E+01 -.263E+04 0.559E+01 -.307E+01 0.263E+04 0.272E-02 0.590E-01 0.989E+00 0.267E-03 -.569E-03 -.213E-02
-.454E+02 -.584E+02 -.257E+04 0.454E+02 0.583E+02 0.257E+04 0.252E-01 0.698E-01 0.500E+00 0.306E-03 -.401E-03 -.269E-02
-.770E+00 -.315E+02 -.262E+04 0.807E+00 0.314E+02 0.262E+04 -.378E-01 0.274E-01 0.969E+00 -.103E-03 -.478E-03 -.191E-02
-.104E+02 -.211E+02 -.262E+04 0.103E+02 0.211E+02 0.262E+04 0.327E-01 0.134E-02 0.982E+00 -.240E-03 -.274E-03 -.281E-02
-.498E+02 0.873E+02 -.281E+03 0.538E+02 -.937E+02 0.280E+03 -.409E+01 0.677E+01 0.739E+00 0.283E-04 -.411E-04 0.247E-03
-.494E+02 -.665E+02 -.259E+03 0.530E+02 0.716E+02 0.256E+03 -.381E+01 -.555E+01 0.346E+01 0.251E-04 0.164E-04 0.218E-03
-.342E+02 0.826E+00 -.315E+03 0.408E+02 -.554E+00 0.317E+03 -.676E+01 -.334E+00 -.168E+01 0.293E-04 -.253E-05 0.251E-03
0.529E+02 -.792E+02 -.326E+03 -.565E+02 0.867E+02 0.327E+03 0.353E+01 -.735E+01 -.160E+01 -.458E-04 0.460E-04 0.268E-03
-.227E+01 0.254E+02 -.172E+04 -.298E+02 -.196E+02 0.173E+04 0.325E+02 -.577E+01 -.192E+02 0.908E-04 -.390E-04 0.132E-02
0.143E+03 0.626E+02 -.187E+04 -.160E+03 -.999E+02 0.186E+04 0.174E+02 0.373E+02 0.458E+01 -.181E-03 -.451E-04 0.152E-02
-.312E+03 0.231E+02 -.141E+04 0.358E+03 -.223E+02 0.140E+04 -.471E+02 -.115E+01 0.118E+02 0.256E-03 -.791E-04 0.188E-02
0.140E+03 -.251E+03 -.141E+04 -.162E+03 0.296E+03 0.142E+04 0.218E+02 -.444E+02 -.107E+02 -.136E-03 0.203E-03 0.201E-02
0.927E+02 0.208E+03 -.146E+04 -.958E+02 -.214E+03 0.146E+04 0.460E+01 0.579E+01 -.212E+01 0.284E-04 -.882E-04 0.199E-02
-----------------------------------------------------------------------------------------------
-.180E+02 0.145E+02 0.165E+02 -.611E-12 0.000E+00 0.796E-11 0.180E+02 -.145E+02 -.162E+02 0.837E-04 -.485E-04 -.323E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08251 6.40038 29.03174 -0.002450 0.003551 0.049845
9.69745 8.79932 29.03143 -0.000644 -0.001696 0.045656
8.31235 6.40042 29.03155 0.002926 0.005655 0.048267
6.92556 8.80054 29.02749 -0.002781 0.003611 0.035045
12.46832 3.99877 29.03388 0.008919 0.002531 0.073157
11.08121 1.59838 29.02825 0.012653 0.011408 0.047055
9.69740 3.99873 29.02806 0.001927 -0.003510 0.040219
2.76732 1.59897 29.03363 0.003253 0.010013 0.064733
15.24053 8.80246 29.02847 -0.000740 -0.009611 0.045868
13.85440 6.40108 29.03292 -0.000551 -0.009379 0.073847
12.46926 8.80041 29.02849 0.002373 0.002548 0.045764
5.54002 6.40096 29.03230 -0.002612 -0.004278 0.066651
8.31356 1.59798 29.02818 -0.008961 0.007652 0.044227
6.92680 3.99896 29.03245 -0.008218 0.003523 0.062852
5.54065 1.59803 29.03331 -0.009122 0.006316 0.068669
4.15358 3.99924 29.03135 -0.005234 0.001498 0.072951
12.46877 7.19666 2.28186 0.013148 0.004551 -0.151846
11.08531 4.79988 2.28103 0.004116 -0.016627 -0.153460
9.69799 7.19855 2.28687 0.004353 0.000752 -0.152543
2.77349 4.79446 2.29600 -0.027708 0.021928 -0.175147
11.08142 9.59909 2.28150 0.010419 0.001742 -0.152322
4.15198 2.40379 2.29421 0.011449 -0.037992 -0.170447
8.31415 9.60018 2.27990 -0.005853 0.002935 -0.154222
1.39257 2.40361 2.28944 -0.020115 -0.012204 -0.163646
8.31273 4.80050 2.27897 -0.006929 -0.021183 -0.151040
6.92749 7.19956 2.27971 -0.011855 -0.002417 -0.141222
5.53446 4.79574 2.28971 0.039385 0.014567 -0.176934
4.15394 7.19151 2.28337 0.001637 0.019068 -0.159211
9.70037 2.39600 2.28066 0.000099 0.025256 -0.145785
13.85682 9.60128 2.28044 -0.015077 -0.014377 -0.153734
6.91886 2.40110 2.28328 0.015956 -0.002840 -0.161444
11.08390 0.00046 2.27857 0.021252 -0.010920 -0.157126
5.52976 3.19691 4.54096 0.022973 -0.002599 0.120661
4.15653 5.58839 4.54672 0.007216 0.021794 0.131828
2.78211 3.20125 4.55935 -0.022605 -0.016181 0.122873
12.46979 5.59505 4.53131 -0.011622 0.006562 0.100949
6.93162 0.79589 4.52410 0.004149 -0.001831 0.072506
11.08846 7.99551 4.52735 0.002851 0.003606 0.077884
4.15534 0.79046 4.52942 -0.003653 -0.014506 0.094080
13.86050 7.99645 4.52238 0.000586 0.005333 0.067021
9.69942 5.59082 4.52996 -0.006917 -0.004135 0.087970
8.31789 3.18782 4.51690 -0.003730 0.001501 0.053583
6.93028 5.59879 4.52281 0.013837 0.009095 0.076128
11.08848 3.19165 4.52454 -0.004698 0.000156 0.077929
8.31153 7.99560 4.52815 -0.006686 -0.002157 0.080084
1.38255 0.79679 4.52340 -0.000572 -0.006315 0.074508
5.53818 7.99952 4.51931 0.003429 0.002682 0.061901
9.70044 0.79406 4.53303 0.001924 -0.001662 0.065299
6.95229 3.98595 6.77827 -0.017258 -0.016121 -0.031138
5.55126 1.56699 6.81699 0.001961 -0.013217 0.011461
4.15478 3.98129 6.87833 -0.032299 0.013946 0.032319
8.31872 1.58505 6.83529 -0.001450 -0.014806 0.015377
5.55466 6.40651 6.81233 -0.017639 0.013674 0.009286
15.24486 8.79162 6.82672 -0.001687 -0.002038 0.012757
13.84772 6.40378 6.82103 0.003225 0.002065 0.011999
12.47440 8.78733 6.82456 -0.001131 0.005588 0.011635
2.76329 1.56765 6.82108 -0.003805 -0.001809 0.016604
12.45207 3.98983 6.82339 -0.009240 0.000558 0.013519
11.08452 1.58632 6.82800 0.000565 0.003218 0.015967
9.70303 3.98769 6.82978 0.025900 0.003862 0.013177
9.70089 8.78204 6.82596 -0.004730 -0.002232 0.008966
8.31849 6.38893 6.83974 0.011763 0.018298 0.017639
6.92944 8.78750 6.82310 -0.000422 -0.001776 0.009549
11.08284 6.39006 6.82831 -0.005160 -0.002186 0.007599
7.27841 3.38779 9.56244 -0.148625 0.447925 -0.161546
7.27557 4.93802 9.19912 -0.213344 -0.454866 0.141430
5.18333 4.16022 9.37224 -0.169160 -0.060730 -0.196209
3.81384 4.95499 9.31954 -0.129087 0.082068 0.006118
6.75482 4.22142 9.66468 0.410416 -0.048991 -0.251721
4.20496 4.08134 9.12845 -0.000901 -0.052006 0.047735
8.51154 4.49480 11.76866 -0.587351 -0.356130 0.422304
6.48155 5.72077 12.41494 -0.548502 0.314541 0.113296
7.08957 4.44695 12.12464 1.416462 0.117753 -0.028005
-----------------------------------------------------------------------------------
total drift: 0.000127 0.000275 -0.002191
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4757099123 eV
energy without entropy= -455.4768367496 energy(sigma->0) = -455.47608552
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.202 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.213 7.202 7.790
4 0.375 0.213 7.203 7.790
5 0.375 0.213 7.202 7.789
6 0.375 0.212 7.204 7.791
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.789
9 0.375 0.212 7.204 7.791
10 0.374 0.212 7.202 7.789
11 0.375 0.213 7.203 7.790
12 0.374 0.213 7.202 7.789
13 0.375 0.212 7.204 7.791
14 0.375 0.213 7.202 7.789
15 0.374 0.213 7.202 7.789
16 0.375 0.212 7.203 7.789
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.198 7.837
19 0.366 0.274 7.197 7.837
20 0.366 0.274 7.197 7.837
21 0.366 0.273 7.197 7.836
22 0.366 0.274 7.197 7.837
23 0.366 0.274 7.198 7.837
24 0.365 0.273 7.201 7.839
25 0.366 0.273 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.201 7.838
29 0.366 0.274 7.195 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.201 7.839
32 0.366 0.273 7.196 7.835
33 0.367 0.277 7.197 7.841
34 0.366 0.275 7.198 7.839
35 0.367 0.276 7.195 7.838
36 0.366 0.275 7.199 7.839
37 0.366 0.274 7.199 7.839
38 0.366 0.274 7.198 7.838
39 0.366 0.275 7.199 7.840
40 0.366 0.274 7.200 7.840
41 0.366 0.273 7.199 7.838
42 0.367 0.276 7.198 7.841
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.199 7.840
45 0.366 0.273 7.199 7.839
46 0.366 0.275 7.198 7.839
47 0.367 0.275 7.199 7.841
48 0.366 0.275 7.200 7.841
49 0.377 0.225 7.215 7.816
50 0.375 0.214 7.211 7.800
51 0.355 0.239 7.168 7.762
52 0.376 0.216 7.204 7.797
53 0.376 0.215 7.213 7.804
54 0.376 0.216 7.201 7.793
55 0.376 0.215 7.211 7.802
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.209 7.796
58 0.375 0.214 7.208 7.797
59 0.376 0.215 7.202 7.793
60 0.376 0.217 7.202 7.796
61 0.376 0.216 7.200 7.793
62 0.377 0.217 7.204 7.799
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.143 0.602 0.340 2.085
66 1.124 0.603 0.331 2.058
67 1.131 0.730 0.334 2.196
68 1.173 0.627 0.351 2.151
69 0.147 0.642 0.000 0.789
70 0.147 0.639 0.000 0.786
71 0.155 0.622 0.000 0.777
72 0.155 0.624 0.000 0.779
73 0.522 0.696 0.109 1.327
--------------------------------------------------
tot 29.40 21.44 462.30 513.13
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): 6030.085
User time (sec): 4968.520
System time (sec): 1061.564
Elapsed time (sec): 6040.858
Maximum memory used (kb): 218568.
Average memory used (kb): N/A
Minor page faults: 453166
Major page faults: 7
Voluntary context switches: 3517