iterations/neb3_max1_image04_iter24_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 2024.10.15 15:55:32
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 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.81 18 2.81
19 2.81
2 0.417 0.917 0.999- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.80 26 2.80
19 2.81
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.81 23 2.81
26 2.81
5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.80 24 2.81
20 2.82
6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.81 32 2.81
24 2.82
7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.81 18 2.81
29 2.81
8 0.167 0.167 0.999- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.80 24 2.81
22 2.82
9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81
28 2.82
10 0.917 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 2.81
20 2.82
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.81 30 2.81
17 2.81
12 0.167 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 2.81
27 2.82
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.81 29 2.81
31 2.82
14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.81
27 2.82
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.81
22 2.82
16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.81 22 2.81
20 2.81
17 0.750 0.750 0.079- 38 2.75 40 2.75 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.78
20 2.78 10 2.80 1 2.81 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 2.78
20 2.78 5 2.80 1 2.81 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 18 2.77 17 2.77 21 2.77
23 2.77 1 2.81 3 2.81 2 2.81
20 0.001 0.500 0.079- 36 2.75 34 2.76 22 2.76 27 2.76 24 2.76 35 2.76 28 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 2.75 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78
22 2.78 2 2.80 15 2.81 11 2.81
22 0.250 0.251 0.079- 33 2.75 39 2.75 20 2.76 35 2.76 24 2.76 27 2.76 31 2.77 23 2.77
21 2.78 16 2.81 8 2.82 15 2.82
23 0.250 0.000 0.078- 46 2.75 39 2.75 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.80 8 2.80 4 2.81
24 0.001 0.251 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 35 2.77 23 2.77 18 2.77 29 2.78
32 2.78 8 2.81 5 2.81 6 2.82
25 0.500 0.500 0.078- 43 2.75 41 2.76 42 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 3 2.80 14 2.80 7 2.81
26 0.250 0.750 0.079- 47 2.75 45 2.75 43 2.75 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 0.250 0.500 0.079- 43 2.75 34 2.76 33 2.76 20 2.76 22 2.76 28 2.76 31 2.77 26 2.78
25 2.78 16 2.81 14 2.82 12 2.82
28 0.001 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.81 10 2.81 9 2.82
29 0.750 0.250 0.079- 42 2.74 44 2.75 48 2.76 32 2.77 30 2.77 18 2.78 25 2.78 24 2.78
31 2.78 6 2.81 13 2.81 7 2.81
30 0.750 0.000 0.079- 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 2.81 13 2.81 11 2.81
31 0.499 0.250 0.079- 42 2.75 37 2.75 33 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.81 13 2.82
32 1.000 0.000 0.078- 46 2.75 47 2.75 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.81 9 2.81 4 2.81
33 0.333 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 31 2.76 39 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.156- 35 2.75 20 2.76 33 2.76 27 2.76 28 2.77 36 2.77 43 2.77 40 2.78
47 2.78 53 2.79 55 2.79 51 2.83
35 0.085 0.334 0.157- 33 2.75 34 2.75 22 2.76 20 2.76 24 2.77 36 2.77 39 2.77 44 2.78
46 2.78 58 2.79 57 2.79 51 2.80
36 0.834 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 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.75 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 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 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.083 0.156- 21 2.75 23 2.75 22 2.75 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.75 30 2.76 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77
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 0.585 0.332 0.155- 29 2.74 31 2.75 25 2.76 37 2.76 49 2.76 48 2.77 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 2.75 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.75 29 2.75 18 2.76 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.334 0.833 0.156- 19 2.75 26 2.75 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 2.81
46 0.084 0.083 0.156- 24 2.75 32 2.75 23 2.75 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 2.77
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 2.77 47 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.79 52 2.80 54 2.80
49 0.420 0.415 0.234- 66 2.60 60 2.75 52 2.76 62 2.76 42 2.76 33 2.77 43 2.78 53 2.79
51 2.80 50 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 51 2.79 57 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.236- 68 2.65 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.80 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 0.168 0.667 0.234- 63 2.75 62 2.76 54 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.79
51 2.80
54 0.918 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 2.77 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 40 2.80
51 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 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 46 2.79 51 2.79 39 2.79 50 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 44 2.79 51 2.79 36 2.80
57 2.80
59 0.918 0.165 0.235- 52 2.77 57 2.77 58 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 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.76 63 2.77 60 2.77 41 2.81 43 2.81
45 2.81
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 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 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.476 0.351 0.331- 69 1.00 66 1.62 67 2.21
66 0.397 0.513 0.316- 69 1.02 65 1.62 67 2.23 49 2.60
67 0.250 0.431 0.323- 70 1.01 69 1.55 68 1.58 65 2.21 66 2.23 51 2.71
68 0.086 0.510 0.321- 70 0.97 67 1.58 51 2.65
69 0.384 0.438 0.332- 65 1.00 66 1.02 67 1.55
70 0.168 0.421 0.314- 68 0.97 67 1.01
71 0.528 0.471 0.404-
72 0.285 0.598 0.429-
73 0.403 0.466 0.420-
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 : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666636160 0.666806610 0.999199030
0.416751820 0.916684270 0.999192760
0.416756910 0.666799490 0.999212640
0.166704740 0.916764440 0.999090290
0.916649610 0.416670560 0.999207820
0.916549140 0.166625940 0.999070970
0.666728220 0.416705920 0.999093570
0.166641190 0.166705100 0.999200650
0.916582330 0.917004530 0.999107710
0.916597830 0.666931760 0.999213770
0.666723670 0.916779620 0.999097970
0.166674580 0.666894700 0.999230790
0.666978070 0.166632490 0.999080910
0.416873990 0.416708660 0.999225030
0.416892720 0.166648160 0.999212030
0.166709940 0.416753830 0.999121660
0.750177830 0.749734940 0.078549560
0.750189420 0.500145260 0.078519890
0.500156510 0.749943800 0.078741390
0.000838830 0.499509640 0.079006190
0.499923020 0.999979570 0.078526610
0.249569380 0.250618930 0.078925360
0.250269430 0.000065060 0.078481960
0.000734320 0.250560810 0.078765030
0.500056540 0.500219280 0.078494330
0.250252650 0.749995210 0.078517800
0.249710340 0.499636610 0.078856290
0.000540820 0.749075480 0.078649850
0.750475690 0.249696820 0.078516560
0.750187760 0.000173950 0.078524190
0.499251300 0.250341030 0.078618820
0.999975020 0.000214000 0.078476870
0.332723870 0.333167410 0.156187190
0.084293520 0.582050870 0.156420040
0.084514450 0.333504470 0.156645570
0.833742840 0.582901270 0.155829570
0.584133620 0.083035080 0.155614680
0.584104290 0.832904610 0.155728940
0.333980280 0.082530250 0.155744950
0.834134210 0.832921200 0.155591480
0.584019870 0.582479540 0.155847080
0.584504990 0.332217380 0.155433690
0.333886690 0.583148460 0.155656040
0.834242460 0.332580380 0.155608480
0.333638500 0.832873180 0.155783180
0.083525780 0.083110190 0.155573590
0.083349010 0.833189210 0.155528420
0.833929890 0.082833030 0.155951250
0.419931420 0.415293400 0.233521920
0.419640890 0.163198930 0.234456120
0.168155410 0.414595540 0.236378230
0.668260430 0.165128190 0.235130420
0.167873870 0.667197890 0.234457340
0.917655670 0.915672030 0.234867870
0.916074840 0.666904220 0.234662400
0.668001140 0.915243370 0.234759640
0.168041830 0.163326020 0.234519930
0.915843670 0.415641130 0.234639110
0.917610760 0.165299490 0.234861150
0.668016330 0.415400150 0.234936680
0.418096660 0.914711110 0.234801470
0.418013590 0.665553040 0.235306590
0.167809580 0.915277940 0.234738920
0.667310690 0.665603000 0.234889550
0.476491890 0.350567050 0.330971040
0.396545080 0.513491920 0.316247190
0.250384240 0.431031380 0.323047900
0.085785270 0.509689980 0.321053470
0.384407690 0.438251300 0.332024500
0.167886240 0.420658240 0.313952580
0.528024300 0.470961420 0.404413530
0.284570560 0.598442490 0.429422140
0.403248050 0.465707200 0.419849240
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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 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)
0.66663616 0.66680661 0.99919903
0.41675182 0.91668427 0.99919276
0.41675691 0.66679949 0.99921264
0.16670474 0.91676444 0.99909029
0.91664961 0.41667056 0.99920782
0.91654914 0.16662594 0.99907097
0.66672822 0.41670592 0.99909357
0.16664119 0.16670510 0.99920065
0.91658233 0.91700453 0.99910771
0.91659783 0.66693176 0.99921377
0.66672367 0.91677962 0.99909797
0.16667458 0.66689470 0.99923079
0.66697807 0.16663249 0.99908091
0.41687399 0.41670866 0.99922503
0.41689272 0.16664816 0.99921203
0.16670994 0.41675383 0.99912166
0.75017783 0.74973494 0.07854956
0.75018942 0.50014526 0.07851989
0.50015651 0.74994380 0.07874139
0.00083883 0.49950964 0.07900619
0.49992302 0.99997957 0.07852661
0.24956938 0.25061893 0.07892536
0.25026943 0.00006506 0.07848196
0.00073432 0.25056081 0.07876503
0.50005654 0.50021928 0.07849433
0.25025265 0.74999521 0.07851780
0.24971034 0.49963661 0.07885629
0.00054082 0.74907548 0.07864985
0.75047569 0.24969682 0.07851656
0.75018776 0.00017395 0.07852419
0.49925130 0.25034103 0.07861882
0.99997502 0.00021400 0.07847687
0.33272387 0.33316741 0.15618719
0.08429352 0.58205087 0.15642004
0.08451445 0.33350447 0.15664557
0.83374284 0.58290127 0.15582957
0.58413362 0.08303508 0.15561468
0.58410429 0.83290461 0.15572894
0.33398028 0.08253025 0.15574495
0.83413421 0.83292120 0.15559148
0.58401987 0.58247954 0.15584708
0.58450499 0.33221738 0.15543369
0.33388669 0.58314846 0.15565604
0.83424246 0.33258038 0.15560848
0.33363850 0.83287318 0.15578318
0.08352578 0.08311019 0.15557359
0.08334901 0.83318921 0.15552842
0.83392989 0.08283303 0.15595125
0.41993142 0.41529340 0.23352192
0.41964089 0.16319893 0.23445612
0.16815541 0.41459554 0.23637823
0.66826043 0.16512819 0.23513042
0.16787387 0.66719789 0.23445734
0.91765567 0.91567203 0.23486787
0.91607484 0.66690422 0.23466240
0.66800114 0.91524337 0.23475964
0.16804183 0.16332602 0.23451993
0.91584367 0.41564113 0.23463911
0.91761076 0.16529949 0.23486115
0.66801633 0.41540015 0.23493668
0.41809666 0.91471111 0.23480147
0.41801359 0.66555304 0.23530659
0.16780958 0.91527794 0.23473892
0.66731069 0.66560300 0.23488955
0.47649189 0.35056705 0.33097104
0.39654508 0.51349192 0.31624719
0.25038424 0.43103138 0.32304790
0.08578527 0.50968998 0.32105347
0.38440769 0.43825130 0.33202450
0.16788624 0.42065824 0.31395258
0.52802430 0.47096142 0.40441353
0.28457056 0.59844249 0.42942214
0.40324805 0.46570720 0.41984924
position of ions in cartesian coordinates (Angst):
11.08733753 6.40236836 29.02913990
9.70207916 8.80157797 29.02895774
8.31691181 6.40230000 29.02953530
6.93027661 8.80234773 29.02598074
12.47259496 4.00067782 29.02939527
11.08537122 1.59986513 29.02541945
9.70193752 4.00101733 29.02607603
2.77165559 1.60062519 29.02918697
15.24542538 8.80465296 29.02648684
13.85933133 6.40357000 29.02956813
12.47402063 8.80249348 29.02620386
5.54480182 6.40321416 29.03006261
8.31843803 1.59992802 29.02570823
6.93184385 4.00104363 29.02989526
5.54585363 1.60007848 29.02951758
4.15855045 4.00147734 29.02689212
12.47326472 7.19860780 2.28205402
11.08980531 4.80216324 2.28119204
9.70246116 7.20061317 2.28762715
2.77830673 4.79606031 2.29532023
11.08593326 9.60134088 2.28138727
4.15624426 2.40632694 2.29297192
2.77507280 0.00062468 2.28009008
1.39711265 2.40576890 2.28831395
8.31701741 4.80287395 2.28044946
6.93208704 7.20110679 2.28113132
5.53822413 4.79727942 2.29096527
4.15845848 7.19227597 2.28496769
9.70463075 2.39747327 2.28109529
8.31822095 0.00167019 2.28131696
6.92290221 2.40365867 2.28406619
11.08780934 0.00205473 2.27994220
5.53577315 3.19891923 4.53761428
4.16112372 5.58858299 4.54437914
2.78576861 3.20215552 4.55093133
12.47490752 5.59674813 4.52722456
6.93653184 0.79726440 4.52098149
11.09307090 7.99716446 4.52430102
4.16030828 0.79241725 4.52476614
13.86521958 7.99732375 4.52030747
9.70391609 5.59269888 4.52773327
8.32197880 3.18979748 4.51572329
6.93442266 5.59912154 4.52218309
11.09280543 3.19328284 4.52080136
8.31600750 7.99686269 4.52587682
1.38675915 0.79798557 4.51978772
5.54282486 7.99989706 4.51847543
9.70487805 0.79532441 4.53075966
6.95789585 3.98745496 6.78437457
5.55720169 1.56696057 6.81151533
4.16261186 3.98075443 6.86735726
8.32431642 1.58548443 6.83110537
5.55977894 6.40612525 6.81155077
15.24993874 8.79185891 6.82347766
13.85338033 6.40330557 6.81750826
12.47966768 8.78774312 6.82033332
2.76845259 1.56818083 6.81336916
12.45795299 3.99079371 6.81683163
11.08978818 1.58712918 6.82328243
9.70898020 3.98847993 6.82547675
9.70605115 8.78263260 6.82154858
8.32393486 6.39033217 6.83622353
6.93428552 8.78807504 6.81973135
11.08814383 6.39081186 6.82410751
7.22616884 3.36598252 9.61550636
7.24297242 4.93031169 9.18774303
5.16538593 4.13856376 9.38532004
3.77653362 4.89380722 9.32737705
6.69131378 4.20788609 9.64611191
4.19323587 4.03896567 9.12107908
8.46490369 4.52195352 11.74918769
6.47244135 5.74596773 12.47574808
7.05239537 4.47150493 12.19763226
--------------------------------------------------------------------------------------------------------
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 4765 (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) : 0.4213581E+04 (-0.2537918E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.749063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211531
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399785.50885941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45744398
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00321650
eigenvalues EBANDS = 2459.17082040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4213.58101762 eV
energy without entropy = 4213.57780112 energy(sigma->0) = 4213.57994545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4319571E+04 (-0.3922942E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.749063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211531
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399785.50885941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45744398
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00084077
eigenvalues EBANDS = -1860.39583645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.98969650 eV
energy without entropy = -105.98885574 energy(sigma->0) = -105.98941625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3214586E+03 (-0.3005118E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.749063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211531
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399785.50885941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45744398
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01329405
eigenvalues EBANDS = -2181.86854114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.44826639 eV
energy without entropy = -427.46156043 energy(sigma->0) = -427.45269774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8446560E+01 (-0.8348206E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.749063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211531
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399785.50885941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45744398
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01531716
eigenvalues EBANDS = -2190.31712396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.89482610 eV
energy without entropy = -435.91014325 energy(sigma->0) = -435.89993181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2996398E+00 (-0.2988958E+00)
number of electron 674.0000013 magnetization 69.8794912
augmentation part 188.3633740 magnetization 53.6140906
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.749063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99671E+01 rms(broyden)= 0.99667E+01
rms(prec ) = 0.10042E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211531
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399785.50885941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45744398
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01525247
eigenvalues EBANDS = -2190.61669912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.19446594 eV
energy without entropy = -436.20971841 energy(sigma->0) = -436.19955010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.5000352E+02 (-0.1102506E+02)
number of electron 674.0000014 magnetization 67.0597245
augmentation part 199.3031257 magnetization 48.8285838
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.670889 electrons x Angstroem
Tr[quadrupol] -14385.108874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013168 eV
added-field ion interaction 10.148867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71271E+01 rms(broyden)= 0.71265E+01
rms(prec ) = 0.74883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.78788146
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -398927.14107653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.59420642
PAW double counting = 52077.85465573 -50369.85452498
entropy T*S EENTRO = -0.00169561
eigenvalues EBANDS = -2924.38474942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.19094579 eV
energy without entropy = -386.18925018 energy(sigma->0) = -386.19038059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.2627390E+03 (-0.2740243E+02)
number of electron 674.0000013 magnetization 65.3303823
augmentation part 185.8753079 magnetization 44.8768621
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.032420 electrons x Angstroem
Tr[quadrupol] -14409.546663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.740904 eV
added-field ion interaction -106.157643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12362E+02 rms(broyden)= 0.12362E+02
rms(prec ) = 0.16049E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
1.1543 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1246.75363537
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399872.23532311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31853474
PAW double counting = 56372.64911625 -54700.79198985
entropy T*S EENTRO = -0.00185165
eigenvalues EBANDS = -2076.57647409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -648.92999521 eV
energy without entropy = -648.92814355 energy(sigma->0) = -648.92937799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) : 0.1207423E+03 (-0.1217338E+02)
number of electron 674.0000015 magnetization 62.7123336
augmentation part 196.5403685 magnetization 50.0645941
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.614233 electrons x Angstroem
Tr[quadrupol] -14409.027369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.382156 eV
added-field ion interaction 130.159138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94062E+01 rms(broyden)= 0.94059E+01
rms(prec ) = 0.11323E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
1.5306 0.3897 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1483.42916421
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399493.71274970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.91198327
PAW double counting = 58618.87439785 -56974.06539290
entropy T*S EENTRO = 0.00265321
eigenvalues EBANDS = -2544.58207282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -528.18765975 eV
energy without entropy = -528.19031295 energy(sigma->0) = -528.18854415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10250
total energy-change (2. order) : 0.1416499E+03 (-0.6650597E+01)
number of electron 674.0000014 magnetization 60.4353764
augmentation part 202.6727493 magnetization 47.6219639
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.751714 electrons x Angstroem
Tr[quadrupol] -14384.851793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016532 eV
added-field ion interaction 27.071424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40889E+01 rms(broyden)= 0.40887E+01
rms(prec ) = 0.48263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7491
1.8821 0.5706 0.4113 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.70707528
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -398849.30129033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63082845
PAW double counting = 61313.87631180 -59698.65893193
entropy T*S EENTRO = -0.00977983
eigenvalues EBANDS = -2918.73637411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.53780353 eV
energy without entropy = -386.52802371 energy(sigma->0) = -386.53454359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10135
total energy-change (2. order) : 0.2478455E+01 (-0.3222496E+01)
number of electron 674.0000014 magnetization 58.8519997
augmentation part 201.0026052 magnetization 44.2624750
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.871451 electrons x Angstroem
Tr[quadrupol] -14393.091994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022217 eV
added-field ion interaction -33.983612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36908E+01 rms(broyden)= 0.36901E+01
rms(prec ) = 0.48738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
2.0334 0.6658 0.3684 0.3684 0.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.64635271
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399155.31378431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.43223609
PAW double counting = 61790.49149510 -60168.93209051
entropy T*S EENTRO = 0.00157599
eigenvalues EBANDS = -2558.33949049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05934829 eV
energy without entropy = -384.06092428 energy(sigma->0) = -384.05987362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.1349449E+02 (-0.1780887E+01)
number of electron 674.0000015 magnetization 57.2046526
augmentation part 200.5632860 magnetization 42.3631084
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 1.242439 electrons x Angstroem
Tr[quadrupol] -14400.631995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045160 eV
added-field ion interaction 48.450842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47646E+01 rms(broyden)= 0.47641E+01
rms(prec ) = 0.65040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
2.2513 0.7613 0.4226 0.4226 0.1446 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.05786396
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399283.14467881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.02181795
PAW double counting = 62197.78842116 -60577.71925059
entropy T*S EENTRO = 0.01136631
eigenvalues EBANDS = -2526.52373689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.55383977 eV
energy without entropy = -397.56520609 energy(sigma->0) = -397.55762854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9905
total energy-change (2. order) : 0.1836418E+02 (-0.6410358E+00)
number of electron 674.0000014 magnetization 56.4697716
augmentation part 200.7886365 magnetization 42.3361813
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.271506 electrons x Angstroem
Tr[quadrupol] -14394.308314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047298 eV
added-field ion interaction 41.996944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28957E+01 rms(broyden)= 0.28956E+01
rms(prec ) = 0.35360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
1.9698 0.7596 0.7596 0.3214 0.3214 0.1401 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.60182841
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399183.85976039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.28963309
PAW double counting = 62771.62816623 -61158.33639802
entropy T*S EENTRO = 0.01175119
eigenvalues EBANDS = -2593.47923608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.18965843 eV
energy without entropy = -379.20140962 energy(sigma->0) = -379.19357549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9970
total energy-change (2. order) : 0.3994093E+01 (-0.2231667E+00)
number of electron 674.0000014 magnetization 55.7113759
augmentation part 200.9894115 magnetization 39.5935814
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.047503 electrons x Angstroem
Tr[quadrupol] -14392.968041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032101 eV
added-field ion interaction 25.222182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19048E+01 rms(broyden)= 0.19048E+01
rms(prec ) = 0.24146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5917
1.9713 0.7286 0.7286 0.3346 0.3346 0.3132 0.1420 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.84226341
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399168.62590688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75529247
PAW double counting = 62159.69658984 -60539.79302358
entropy T*S EENTRO = -0.00502314
eigenvalues EBANDS = -2595.02011443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.19556518 eV
energy without entropy = -375.19054203 energy(sigma->0) = -375.19389080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.1490084E+01 (-0.1344797E+00)
number of electron 674.0000014 magnetization 54.0237483
augmentation part 200.9518239 magnetization 38.4804718
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.840973 electrons x Angstroem
Tr[quadrupol] -14391.709796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020691 eV
added-field ion interaction 22.758437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11915E+01
rms(prec ) = 0.12810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
2.0113 0.7513 0.7513 0.3772 0.3772 0.4319 0.3442 0.1411 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.38992863
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399148.12399463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.00815826
PAW double counting = 62101.73062553 -60480.88420105
entropy T*S EENTRO = -0.00990873
eigenvalues EBANDS = -2612.75061455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.68564939 eV
energy without entropy = -376.67574066 energy(sigma->0) = -376.68234648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.5219528E+01 (-0.1193098E+00)
number of electron 674.0000014 magnetization 51.8138155
augmentation part 200.9924008 magnetization 35.9311594
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.623673 electrons x Angstroem
Tr[quadrupol] -14390.800513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011379 eV
added-field ion interaction 18.738666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15548E+01 rms(broyden)= 0.15547E+01
rms(prec ) = 0.19160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6188
1.9560 0.8511 0.8511 0.6380 0.6380 0.3481 0.3481 0.1411 0.1971 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.37946899
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399143.87264543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.70555386
PAW double counting = 62228.78478157 -60609.13830971
entropy T*S EENTRO = -0.00251492
eigenvalues EBANDS = -2613.71586843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90517692 eV
energy without entropy = -381.90266200 energy(sigma->0) = -381.90433861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10584
total energy-change (2. order) :-0.3133802E+01 (-0.9947886E-01)
number of electron 674.0000014 magnetization 50.2071239
augmentation part 200.5655722 magnetization 35.0965256
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.486801 electrons x Angstroem
Tr[quadrupol] -14392.909637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006933 eV
added-field ion interaction 11.721392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16855E+01 rms(broyden)= 0.16855E+01
rms(prec ) = 0.21547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
1.5920 1.5920 0.6855 0.6855 0.7578 0.3356 0.3356 0.3639 0.1411 0.1904
0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.36664171
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399223.60078708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.50216505
PAW double counting = 62262.02289799 -60641.90155755
entropy T*S EENTRO = -0.01205260
eigenvalues EBANDS = -2529.37064341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.03897874 eV
energy without entropy = -385.02692615 energy(sigma->0) = -385.03496121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.1449883E+01 (-0.6795793E-01)
number of electron 674.0000014 magnetization 47.3091881
augmentation part 200.3281362 magnetization 31.8060650
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.328030 electrons x Angstroem
Tr[quadrupol] -14395.290673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003148 eV
added-field ion interaction 9.855877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13606E+01 rms(broyden)= 0.13605E+01
rms(prec ) = 0.17741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
1.8022 1.8022 0.8709 0.6818 0.6818 0.6342 0.3431 0.3431 0.1411 0.2518
0.1951 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.50491141
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399291.16320688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35044984
PAW double counting = 62171.61490712 -60550.11830221
entropy T*S EENTRO = -0.00788094
eigenvalues EBANDS = -2461.62409730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.48886182 eV
energy without entropy = -386.48098089 energy(sigma->0) = -386.48623484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11349
total energy-change (2. order) :-0.3592845E+01 (-0.1193008E+00)
number of electron 674.0000014 magnetization 44.5939036
augmentation part 200.1597111 magnetization 29.8344968
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.234084 electrons x Angstroem
Tr[quadrupol] -14398.491152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001603 eV
added-field ion interaction 6.334776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90271E+00 rms(broyden)= 0.90266E+00
rms(prec ) = 0.10380E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
1.9533 1.9533 1.0627 0.6627 0.6627 0.6393 0.3473 0.3473 0.3130 0.1411
0.2626 0.1926 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.98535568
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399366.45940993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.11135225
PAW double counting = 62185.84991841 -60564.75757790
entropy T*S EENTRO = -0.00909914
eigenvalues EBANDS = -2382.75660340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.08170688 eV
energy without entropy = -390.07260774 energy(sigma->0) = -390.07867383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11124
total energy-change (2. order) :-0.3683050E+01 (-0.9121805E-01)
number of electron 674.0000014 magnetization 41.1754932
augmentation part 200.2461295 magnetization 27.2472088
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.188192 electrons x Angstroem
Tr[quadrupol] -14400.117959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001036 eV
added-field ion interaction 8.461840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61955E+00 rms(broyden)= 0.61953E+00
rms(prec ) = 0.64923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.1360 2.1360 1.0773 0.7000 0.7000 0.8022 0.3484 0.3484 0.4486 0.3671
0.1411 0.2407 0.1934 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.11298677
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399392.36569432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.18120614
PAW double counting = 62169.66267827 -60549.27771462
entropy T*S EENTRO = -0.01974378
eigenvalues EBANDS = -2359.01283236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.76475676 eV
energy without entropy = -393.74501298 energy(sigma->0) = -393.75817550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11551
total energy-change (2. order) :-0.4093187E+01 (-0.1228923E+00)
number of electron 674.0000014 magnetization 38.9371338
augmentation part 200.3617128 magnetization 26.3016996
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.129553 electrons x Angstroem
Tr[quadrupol] -14400.676346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000491 eV
added-field ion interaction 6.598292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68006E+00 rms(broyden)= 0.68005E+00
rms(prec ) = 0.75105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
2.2189 2.2189 0.9422 0.9422 0.7447 0.7447 0.4665 0.4665 0.3442 0.3442
0.1411 0.2806 0.2418 0.1909 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.24998340
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399394.54889217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.55871718
PAW double counting = 62094.77789581 -60474.57003069
entropy T*S EENTRO = -0.02258245
eigenvalues EBANDS = -2356.25739241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.85794419 eV
energy without entropy = -397.83536174 energy(sigma->0) = -397.85041671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11083
total energy-change (2. order) :-0.2181890E+01 (-0.6213691E-01)
number of electron 674.0000014 magnetization 34.9182109
augmentation part 200.3979326 magnetization 23.1593119
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.074409 electrons x Angstroem
Tr[quadrupol] -14400.959118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction 4.011726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74349E+00 rms(broyden)= 0.74349E+00
rms(prec ) = 0.87349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
2.3929 2.3929 0.8276 0.8276 0.8338 0.8338 0.7157 0.7157 0.3442 0.3442
0.1411 0.3140 0.1943 0.1943 0.2486 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66374611
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399396.65973770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.30795227
PAW double counting = 62028.03279448 -60407.53611249
entropy T*S EENTRO = -0.02144599
eigenvalues EBANDS = -2352.78138771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.03983389 eV
energy without entropy = -400.01838790 energy(sigma->0) = -400.03268523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.3144899E+01 (-0.1403083E+00)
number of electron 674.0000014 magnetization 29.1577143
augmentation part 200.3402859 magnetization 18.9685832
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.016966 electrons x Angstroem
Tr[quadrupol] -14401.952072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.813484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79162E+00 rms(broyden)= 0.79161E+00
rms(prec ) = 0.94113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8072
3.6007 2.3059 1.2903 1.2903 0.6776 0.6776 0.7429 0.7429 0.3457 0.3457
0.4215 0.3046 0.1411 0.2448 0.1907 0.2000 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46565797
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399414.57427697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.41679440
PAW double counting = 61924.84080051 -60303.72383432
entropy T*S EENTRO = -0.00953678
eigenvalues EBANDS = -2333.55469471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.18473276 eV
energy without entropy = -403.17519598 energy(sigma->0) = -403.18155383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12735
total energy-change (2. order) :-0.3400987E+01 (-0.2049612E+00)
number of electron 674.0000014 magnetization 24.2120615
augmentation part 200.1811915 magnetization 16.0231756
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.116767 electrons x Angstroem
Tr[quadrupol] -14403.715933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction -5.250289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81736E+00 rms(broyden)= 0.81735E+00
rms(prec ) = 0.10072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
5.8749 2.2159 1.4153 1.4153 0.6973 0.6973 0.7689 0.7689 0.5538 0.3459
0.3459 0.3600 0.1411 0.2981 0.2425 0.1931 0.1931 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.40149473
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399448.71088781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.28031859
PAW double counting = 61789.46701095 -60167.49492441
entropy T*S EENTRO = -0.00908699
eigenvalues EBANDS = -2295.47400187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.58571967 eV
energy without entropy = -406.57663268 energy(sigma->0) = -406.58269067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12190
total energy-change (2. order) :-0.2379957E+01 (-0.1224548E+00)
number of electron 674.0000014 magnetization 21.3367444
augmentation part 200.0175415 magnetization 15.3985362
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.258884 electrons x Angstroem
Tr[quadrupol] -14405.975838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001961 eV
added-field ion interaction -11.640398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70654E+00 rms(broyden)= 0.70652E+00
rms(prec ) = 0.82551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
6.6084 2.2575 1.4631 1.4631 0.7036 0.7036 0.7930 0.7930 0.5284 0.3459
0.3459 0.3852 0.3071 0.1411 0.2451 0.2123 0.1955 0.1955 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.00982386
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399489.78348452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.36517754
PAW double counting = 61709.93606714 -60087.72506487
entropy T*S EENTRO = -0.02207728
eigenvalues EBANDS = -2248.70047565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96567665 eV
energy without entropy = -408.94359937 energy(sigma->0) = -408.95831756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11161
total energy-change (2. order) :-0.1845071E+01 (-0.3180638E-01)
number of electron 674.0000014 magnetization 21.0794054
augmentation part 199.9487070 magnetization 16.4644617
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.363162 electrons x Angstroem
Tr[quadrupol] -14407.304208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003858 eV
added-field ion interaction -16.329160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61288E+00 rms(broyden)= 0.61288E+00
rms(prec ) = 0.68611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8942
6.6126 2.2583 1.4637 1.4637 0.7036 0.7036 0.7932 0.7932 0.5277 0.3459
0.3459 0.3848 0.3071 0.1411 0.2451 0.2111 0.1955 0.1955 0.1860 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.31916401
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399511.11750795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63465144
PAW double counting = 61650.09100942 -60027.61643009
entropy T*S EENTRO = -0.02433869
eigenvalues EBANDS = -2223.05165260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81074733 eV
energy without entropy = -410.78640864 energy(sigma->0) = -410.80263443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10941
total energy-change (2. order) :-0.5941660E+00 (-0.2547677E-02)
number of electron 674.0000014 magnetization 20.5347114
augmentation part 199.9442228 magnetization 16.0384585
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.373751 electrons x Angstroem
Tr[quadrupol] -14407.417333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004087 eV
added-field ion interaction -16.805296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60851E+00 rms(broyden)= 0.60851E+00
rms(prec ) = 0.68102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
6.6984 2.2656 1.4694 1.4694 0.7036 0.7036 0.7957 0.7957 0.5305 0.3459
0.3459 0.3778 0.2345 0.2345 0.3045 0.1411 0.2443 0.2120 0.1951 0.1951
0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.84279973
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399512.56998887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05405731
PAW double counting = 61644.58911025 -60022.08851801
entropy T*S EENTRO = -0.02408807
eigenvalues EBANDS = -2221.16264278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40491330 eV
energy without entropy = -411.38082522 energy(sigma->0) = -411.39688394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) :-0.2866274E+00 (-0.1314503E-02)
number of electron 674.0000014 magnetization 17.4814386
augmentation part 199.9375341 magnetization 13.2382589
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.389218 electrons x Angstroem
Tr[quadrupol] -14407.628461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004432 eV
added-field ion interaction -17.500742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60522E+00 rms(broyden)= 0.60522E+00
rms(prec ) = 0.67160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
6.9555 2.2797 1.4811 1.4811 0.6993 0.6993 0.7915 0.7915 0.5660 0.5660
0.5492 0.3459 0.3459 0.3780 0.3049 0.1411 0.2452 0.2261 0.1952 0.1952
0.1893 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.14700813
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399515.09778093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78020847
PAW double counting = 61634.69039694 -60012.14685480
entropy T*S EENTRO = -0.02354403
eigenvalues EBANDS = -2217.99533160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69154067 eV
energy without entropy = -411.66799665 energy(sigma->0) = -411.68369266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13394
total energy-change (2. order) :-0.1082688E+01 (-0.1462429E-01)
number of electron 674.0000014 magnetization 14.4845783
augmentation part 199.9316234 magnetization 11.5008807
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.449729 electrons x Angstroem
Tr[quadrupol] -14408.537935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005917 eV
added-field ion interaction -20.221558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57885E+00 rms(broyden)= 0.57885E+00
rms(prec ) = 0.62447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9161
7.3479 2.2828 1.5146 1.5146 0.9360 0.9360 0.6980 0.6980 0.7818 0.7818
0.5426 0.3459 0.3459 0.3910 0.3062 0.1411 0.2561 0.2561 0.2452 0.1959
0.1929 0.1929 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.42470683
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399523.32742812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.74103373
PAW double counting = 61583.45838413 -59960.72692758
entropy T*S EENTRO = -0.01501011
eigenvalues EBANDS = -2207.28334485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.77422884 eV
energy without entropy = -412.75921873 energy(sigma->0) = -412.76922547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12624
total energy-change (2. order) :-0.1013624E+01 (-0.9639523E-02)
number of electron 674.0000014 magnetization 8.9923480
augmentation part 199.9195506 magnetization 6.8710601
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.491085 electrons x Angstroem
Tr[quadrupol] -14409.163819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007055 eV
added-field ion interaction -22.081062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53030E+00 rms(broyden)= 0.53030E+00
rms(prec ) = 0.57686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
11.0183 2.0589 2.0589 1.9614 1.2077 1.2077 0.7062 0.7062 0.7750 0.7750
0.6205 0.6205 0.4890 0.3458 0.3458 0.3543 0.3026 0.1411 0.2444 0.2407
0.1942 0.1942 0.1922 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.56406530
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399526.79122062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78039133
PAW double counting = 61560.71003810 -59937.94300434
entropy T*S EENTRO = 0.00127575
eigenvalues EBANDS = -2202.06375578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78785313 eV
energy without entropy = -413.78912888 energy(sigma->0) = -413.78827838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14151
total energy-change (2. order) :-0.8580004E+00 (-0.1799669E-01)
number of electron 674.0000014 magnetization 5.9316422
augmentation part 199.9498112 magnetization 4.5991713
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.535929 electrons x Angstroem
Tr[quadrupol] -14409.919876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008403 eV
added-field ion interaction -22.498409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48712E+00 rms(broyden)= 0.48711E+00
rms(prec ) = 0.54083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
13.4766 2.2651 2.2651 1.7906 1.0833 1.0833 0.7074 0.7074 0.8398 0.8398
0.7076 0.6440 0.4959 0.3458 0.3458 0.3574 0.3023 0.1411 0.2448 0.2448
0.2331 0.1921 0.1942 0.1942 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.14537036
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399519.29872508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87117396
PAW double counting = 61579.45788224 -59957.17215523
entropy T*S EENTRO = 0.00698086
eigenvalues EBANDS = -2208.61073776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64585351 eV
energy without entropy = -414.65283438 energy(sigma->0) = -414.64818047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13193
total energy-change (2. order) :-0.1146204E+00 (-0.8833708E-02)
number of electron 674.0000014 magnetization 4.8474005
augmentation part 199.9952184 magnetization 4.0743860
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.528351 electrons x Angstroem
Tr[quadrupol] -14410.526779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008167 eV
added-field ion interaction -19.027479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36202E+00 rms(broyden)= 0.36201E+00
rms(prec ) = 0.39759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
15.2108 2.2465 2.2465 1.8224 1.1019 1.1019 0.9432 0.9432 0.7072 0.7072
0.6706 0.6706 0.4803 0.4803 0.3458 0.3458 0.3461 0.3018 0.1411 0.2436
0.2401 0.1942 0.1942 0.1920 0.1829 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.61653652
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399510.90473808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51704043
PAW double counting = 61620.62102751 -59998.96861988
entropy T*S EENTRO = 0.00272048
eigenvalues EBANDS = -2219.59879805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76047393 eV
energy without entropy = -414.76319441 energy(sigma->0) = -414.76138076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12207
total energy-change (2. order) :-0.4559970E+00 (-0.5637185E-02)
number of electron 674.0000014 magnetization 2.8213056
augmentation part 200.0005309 magnetization 2.2454952
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.539910 electrons x Angstroem
Tr[quadrupol] -14410.618167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008528 eV
added-field ion interaction -19.443738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31146E+00 rms(broyden)= 0.31146E+00
rms(prec ) = 0.35896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
17.4408 2.2395 2.2395 1.9577 1.2571 1.2571 1.0377 1.0377 0.7060 0.7060
0.7057 0.7057 0.5134 0.5134 0.3458 0.3458 0.3555 0.3073 0.3073 0.1411
0.2439 0.2400 0.1942 0.1942 0.1922 0.1613 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.19991620
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399504.44438029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95093628
PAW double counting = 61627.94534955 -60006.43123704
entropy T*S EENTRO = 0.00834608
eigenvalues EBANDS = -2225.39975882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21647091 eV
energy without entropy = -415.22481699 energy(sigma->0) = -415.21925293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12351
total energy-change (2. order) :-0.4618203E+00 (-0.6794861E-02)
number of electron 674.0000014 magnetization 2.3932931
augmentation part 200.0042729 magnetization 2.1506738
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.575459 electrons x Angstroem
Tr[quadrupol] -14410.538349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009688 eV
added-field ion interaction -20.723960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29874E+00 rms(broyden)= 0.29874E+00
rms(prec ) = 0.35384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
19.0471 2.4200 2.4200 1.9437 1.3562 1.3562 1.0780 1.0780 0.7069 0.7069
0.7754 0.7754 0.5615 0.5615 0.4678 0.3458 0.3458 0.3578 0.3027 0.1411
0.2795 0.2436 0.2385 0.1923 0.1942 0.1942 0.1610 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.91853467
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399488.63487121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34520296
PAW double counting = 61616.06467738 -59994.41030707
entropy T*S EENTRO = 0.00436332
eigenvalues EBANDS = -2239.92024835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67829117 eV
energy without entropy = -415.68265449 energy(sigma->0) = -415.67974561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11936
total energy-change (2. order) :-0.3436501E+00 (-0.4886712E-02)
number of electron 674.0000014 magnetization 2.3895491
augmentation part 200.0047757 magnetization 2.1945435
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.567627 electrons x Angstroem
Tr[quadrupol] -14409.281798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009426 eV
added-field ion interaction -35.684243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26901E+00 rms(broyden)= 0.26901E+00
rms(prec ) = 0.31518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
20.1523 2.5106 2.5106 1.8459 1.3383 1.3383 1.2170 1.2170 0.7071 0.7071
0.8259 0.8259 0.6157 0.5183 0.5183 0.3458 0.3458 0.3593 0.3287 0.2983
0.1411 0.2494 0.2402 0.2402 0.1923 0.1942 0.1942 0.1610 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.95851328
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399469.91102517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88169762
PAW double counting = 61642.41709230 -60020.88253838
entropy T*S EENTRO = 0.00537418
eigenvalues EBANDS = -2243.44541226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02194129 eV
energy without entropy = -416.02731547 energy(sigma->0) = -416.02373269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.4698601E+00 (-0.2981676E-02)
number of electron 674.0000014 magnetization 2.2186237
augmentation part 200.0288715 magnetization 1.9918115
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.527141 electrons x Angstroem
Tr[quadrupol] -14409.033730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008129 eV
added-field ion interaction -22.129505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21677E+00 rms(broyden)= 0.21677E+00
rms(prec ) = 0.25458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
21.1158 2.4533 2.4533 1.6173 1.6173 1.6190 1.1695 1.1695 0.8560 0.8560
0.7071 0.7071 0.5892 0.5462 0.5462 0.3458 0.3458 0.4125 0.3607 0.2980
0.1411 0.2822 0.2422 0.2422 0.1923 0.1942 0.1942 0.2051 0.1610 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.51454746
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399446.30790904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26567280
PAW double counting = 61666.05948722 -60044.68121832
entropy T*S EENTRO = 0.00471822
eigenvalues EBANDS = -2280.30145683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49180135 eV
energy without entropy = -416.49651957 energy(sigma->0) = -416.49337409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) :-0.2748013E+00 (-0.1232213E-02)
number of electron 674.0000014 magnetization 1.7188283
augmentation part 200.0554856 magnetization 1.5126906
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.498875 electrons x Angstroem
Tr[quadrupol] -14408.736596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007281 eV
added-field ion interaction -16.477473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17623E+00 rms(broyden)= 0.17623E+00
rms(prec ) = 0.20854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
22.2273 2.1435 2.1435 2.1636 2.1636 1.3128 1.1629 1.1629 0.9405 0.9405
0.7066 0.7066 0.6327 0.6327 0.5047 0.5047 0.3458 0.3458 0.3619 0.3232
0.3008 0.1411 0.2568 0.2429 0.2382 0.1942 0.1942 0.1922 0.1610 0.1694
0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.16742795
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399430.06940307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89226346
PAW double counting = 61675.18687362 -60053.90380721
entropy T*S EENTRO = 0.00385823
eigenvalues EBANDS = -2301.99817272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76660262 eV
energy without entropy = -416.77046085 energy(sigma->0) = -416.76788869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) :-0.1474393E+00 (-0.1182227E-02)
number of electron 674.0000014 magnetization 1.6741269
augmentation part 200.0939930 magnetization 1.5607809
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.452731 electrons x Angstroem
Tr[quadrupol] -14407.570461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005996 eV
added-field ion interaction -24.408901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15634E+00 rms(broyden)= 0.15633E+00
rms(prec ) = 0.19455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
22.5001 2.3909 2.3909 2.0953 2.0953 1.3234 1.1750 1.1750 1.0111 1.0111
0.7063 0.7063 0.6856 0.6856 0.5119 0.5119 0.3458 0.3458 0.4396 0.3572
0.3030 0.2969 0.1411 0.2468 0.2440 0.2386 0.1923 0.1942 0.1942 0.1610
0.1690 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.23728481
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399407.55535450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61424861
PAW double counting = 61685.57042880 -60064.42341020
entropy T*S EENTRO = 0.00277082
eigenvalues EBANDS = -2316.31436742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91404194 eV
energy without entropy = -416.91681277 energy(sigma->0) = -416.91496555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.5909753E-01 (-0.9284433E-03)
number of electron 674.0000014 magnetization 1.7986185
augmentation part 200.1118793 magnetization 1.6687450
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.410622 electrons x Angstroem
Tr[quadrupol] -14407.108408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004933 eV
added-field ion interaction -13.562553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12310E+00 rms(broyden)= 0.12310E+00
rms(prec ) = 0.15054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3969
22.6042 2.5713 2.5713 2.0547 2.0547 1.3663 1.2001 1.2001 1.0563 1.0563
0.7064 0.7064 0.7436 0.7436 0.5134 0.5134 0.5014 0.3458 0.3458 0.3619
0.3354 0.3091 0.2911 0.1411 0.2463 0.2439 0.2385 0.1923 0.1942 0.1942
0.1610 0.1690 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.08469623
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399383.42397806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46390404
PAW double counting = 61696.42682248 -60075.32804574
entropy T*S EENTRO = 0.00201270
eigenvalues EBANDS = -2351.15290826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97313947 eV
energy without entropy = -416.97515217 energy(sigma->0) = -416.97381037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11233
total energy-change (2. order) :-0.9139345E-01 (-0.9520433E-03)
number of electron 674.0000014 magnetization 1.5537485
augmentation part 200.1232047 magnetization 1.3731011
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.343795 electrons x Angstroem
Tr[quadrupol] -14405.755386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003458 eV
added-field ion interaction -16.484124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10546E+00 rms(broyden)= 0.10546E+00
rms(prec ) = 0.12824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
22.9167 2.7019 2.7019 2.0563 2.0563 1.4494 1.2082 1.2082 1.0610 1.0610
0.7067 0.7067 0.8104 0.8104 0.5476 0.5476 0.3458 0.3458 0.4917 0.4548
0.3600 0.3229 0.2988 0.1411 0.2657 0.2431 0.2407 0.2364 0.1923 0.1942
0.1942 0.1610 0.1691 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.16460092
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399356.67011449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29280021
PAW double counting = 61708.91551608 -60087.85365477
entropy T*S EENTRO = 0.00143186
eigenvalues EBANDS = -2374.86946987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06453292 eV
energy without entropy = -417.06596478 energy(sigma->0) = -417.06501021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.3460673E-01 (-0.5296461E-03)
number of electron 674.0000014 magnetization 1.0023271
augmentation part 200.1374600 magnetization 0.8536143
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.299439 electrons x Angstroem
Tr[quadrupol] -14404.887164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002623 eV
added-field ion interaction -16.144193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93747E-01 rms(broyden)= 0.93746E-01
rms(prec ) = 0.11270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
23.2680 2.8952 2.6932 2.1308 2.1308 1.6228 1.2115 1.2115 0.9995 0.9995
0.9369 0.9369 0.7068 0.7068 0.6079 0.6079 0.4926 0.4926 0.3458 0.3458
0.3636 0.3409 0.2989 0.2882 0.1411 0.2447 0.2433 0.2382 0.1942 0.1942
0.1923 0.1818 0.1610 0.1689 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.50536605
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399335.67813660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19071048
PAW double counting = 61711.32389175 -60090.26602615
entropy T*S EENTRO = 0.00131429
eigenvalues EBANDS = -2396.13061660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09913966 eV
energy without entropy = -417.10045394 energy(sigma->0) = -417.09957775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) :-0.6446588E-01 (-0.6403408E-03)
number of electron 674.0000014 magnetization 0.6054112
augmentation part 200.1586111 magnetization 0.5485804
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.256846 electrons x Angstroem
Tr[quadrupol] -14403.998082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001930 eV
added-field ion interaction -13.847768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68342E-01 rms(broyden)= 0.68341E-01
rms(prec ) = 0.80315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
23.3257 3.6541 2.1976 2.1976 2.2005 1.9092 1.2325 1.2325 1.0277 1.0277
0.9887 0.9887 0.7068 0.7068 0.6550 0.6550 0.5185 0.5185 0.3458 0.3458
0.4316 0.3594 0.3069 0.3069 0.1411 0.2770 0.2440 0.2440 0.2388 0.1923
0.1942 0.1942 0.1610 0.1690 0.1670 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.80248438
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399310.59089436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04155603
PAW double counting = 61708.18346471 -60087.10789885
entropy T*S EENTRO = 0.00099291
eigenvalues EBANDS = -2423.44766749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16360554 eV
energy without entropy = -417.16459845 energy(sigma->0) = -417.16393651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11477
total energy-change (2. order) :-0.1088437E+00 (-0.6098460E-03)
number of electron 674.0000014 magnetization 0.7484758
augmentation part 200.1758561 magnetization 0.7451033
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.214863 electrons x Angstroem
Tr[quadrupol] -14403.038448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001351 eV
added-field ion interaction -10.943235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44930E-01 rms(broyden)= 0.44928E-01
rms(prec ) = 0.48036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
23.1677 4.0120 2.2082 2.2082 2.1989 2.0846 1.2400 1.2400 1.1090 1.1090
0.9970 0.9970 0.7067 0.7067 0.6870 0.6870 0.5358 0.5358 0.5056 0.3458
0.3458 0.3811 0.3499 0.3254 0.2993 0.1411 0.2767 0.2436 0.2436 0.2383
0.1923 0.1942 0.1942 0.1610 0.1691 0.1665 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.70759699
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399284.71311023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86540133
PAW double counting = 61706.07756404 -60084.98374086
entropy T*S EENTRO = 0.00109225
eigenvalues EBANDS = -2452.18160991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27244925 eV
energy without entropy = -417.27354150 energy(sigma->0) = -417.27281333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11285
total energy-change (2. order) :-0.8313154E-01 (-0.4639920E-03)
number of electron 674.0000014 magnetization 0.7598615
augmentation part 200.1788132 magnetization 0.6940969
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.170269 electrons x Angstroem
Tr[quadrupol] -14402.076756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000848 eV
added-field ion interaction -8.163948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33577E-01 rms(broyden)= 0.33575E-01
rms(prec ) = 0.35188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
23.2094 4.8627 2.1925 2.1925 2.2550 2.2550 1.4163 1.2145 1.2145 1.1734
0.9662 0.9662 0.7067 0.7067 0.7625 0.7625 0.6140 0.5561 0.5561 0.4517
0.3458 0.3458 0.3545 0.3545 0.3060 0.3038 0.1411 0.2717 0.2437 0.2437
0.2384 0.1923 0.1942 0.1942 0.1610 0.1691 0.1665 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48738636
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399262.56783302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75923011
PAW double counting = 61712.29703621 -60091.21181451
entropy T*S EENTRO = 0.00108037
eigenvalues EBANDS = -2477.07502346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35558079 eV
energy without entropy = -417.35666116 energy(sigma->0) = -417.35594092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11568
total energy-change (2. order) :-0.3137480E-01 (-0.4932601E-03)
number of electron 674.0000014 magnetization 0.5555341
augmentation part 200.1852209 magnetization 0.4529897
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.126414 electrons x Angstroem
Tr[quadrupol] -14401.105297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction -5.684071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39028E-01 rms(broyden)= 0.39027E-01
rms(prec ) = 0.43850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
23.3368 5.3839 2.3123 2.3123 2.1903 2.1903 1.5802 1.2075 1.2075 1.1470
0.9681 0.9681 0.7067 0.7067 0.8142 0.8142 0.5971 0.5971 0.5750 0.3458
0.3458 0.4529 0.4352 0.3633 0.3264 0.1411 0.3024 0.2943 0.2704 0.2436
0.2436 0.2384 0.1923 0.1942 0.1942 0.1610 0.1691 0.1665 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.96764344
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399240.26031555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70618459
PAW double counting = 61717.11073632 -60096.04376124
entropy T*S EENTRO = 0.00099888
eigenvalues EBANDS = -2501.82279917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38695559 eV
energy without entropy = -417.38795447 energy(sigma->0) = -417.38728855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11081
total energy-change (2. order) :-0.5131917E-01 (-0.2767983E-03)
number of electron 674.0000014 magnetization 0.2412841
augmentation part 200.1923879 magnetization 0.1618855
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.105320 electrons x Angstroem
Tr[quadrupol] -14400.525545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -4.421361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37390E-01 rms(broyden)= 0.37389E-01
rms(prec ) = 0.43872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
23.5140 7.0005 2.5745 2.5745 2.1811 2.1811 1.7836 1.2177 1.2177 1.3046
0.9971 0.9971 1.0085 0.7067 0.7067 0.7428 0.7428 0.5925 0.5925 0.5534
0.4668 0.3458 0.3458 0.3692 0.3546 0.1411 0.3067 0.3055 0.2780 0.2599
0.2437 0.2437 0.2383 0.1942 0.1942 0.1923 0.1610 0.1691 0.1665 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.23049693
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399226.59620902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63896138
PAW double counting = 61718.36750336 -60097.32613283
entropy T*S EENTRO = 0.00102102
eigenvalues EBANDS = -2516.70827274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43827476 eV
energy without entropy = -417.43929578 energy(sigma->0) = -417.43861510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11780
total energy-change (2. order) :-0.1359233E+00 (-0.5008599E-03)
number of electron 674.0000014 magnetization 0.1375029
augmentation part 200.1972787 magnetization 0.1066075
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.089795 electrons x Angstroem
Tr[quadrupol] -14399.954860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction -3.769624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35436E-01 rms(broyden)= 0.35435E-01
rms(prec ) = 0.41647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
23.5928 8.5976 2.6371 2.6371 2.1890 2.1890 1.9439 1.2242 1.2242 1.1785
1.1785 1.0089 1.0089 0.7067 0.7067 0.7721 0.7721 0.5872 0.5872 0.5478
0.3458 0.3458 0.4487 0.4487 0.3605 0.3400 0.1411 0.3123 0.3006 0.2743
0.2495 0.2438 0.2438 0.2383 0.1942 0.1942 0.1923 0.1610 0.1691 0.1665
0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88232282
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399214.37330744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49600265
PAW double counting = 61719.54385069 -60098.54047945
entropy T*S EENTRO = 0.00106146
eigenvalues EBANDS = -2529.53800589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57419802 eV
energy without entropy = -417.57525948 energy(sigma->0) = -417.57455184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11362
total energy-change (2. order) :-0.8694567E-01 (-0.2710183E-03)
number of electron 674.0000014 magnetization -0.0377904
augmentation part 200.1954253 magnetization -0.0548443
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.085674 electrons x Angstroem
Tr[quadrupol] -14399.665878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -3.341011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32599E-01 rms(broyden)= 0.32599E-01
rms(prec ) = 0.39189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
23.8149 9.7815 2.8101 2.8101 2.2003 2.2003 1.9579 1.2240 1.2240 1.1465
1.1465 1.0349 1.0349 0.9326 0.9326 0.7067 0.7067 0.6467 0.6467 0.5385
0.5385 0.4891 0.3458 0.3458 0.3751 0.3545 0.1411 0.3267 0.3022 0.3022
0.2731 0.2382 0.2435 0.2435 0.2478 0.1942 0.1942 0.1923 0.1610 0.1691
0.1665 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31095698
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399208.66449776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40932341
PAW double counting = 61723.13244769 -60102.16497001
entropy T*S EENTRO = 0.00098835
eigenvalues EBANDS = -2535.63974949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66114369 eV
energy without entropy = -417.66213204 energy(sigma->0) = -417.66147314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.3177367E-01 (-0.1822887E-03)
number of electron 674.0000014 magnetization -0.1120978
augmentation part 200.1915682 magnetization -0.0894956
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.091950 electrons x Angstroem
Tr[quadrupol] -14399.560815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction -6.329170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21104E-01 rms(broyden)= 0.21104E-01
rms(prec ) = 0.23463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
23.8737 10.1603 2.9150 2.9150 2.2160 2.2160 1.8392 1.3677 1.3677 1.2153
1.2153 0.9834 0.9834 0.9826 0.9826 0.7067 0.7067 0.6679 0.6679 0.5415
0.5415 0.5001 0.3458 0.3458 0.4517 0.3713 0.3583 0.1411 0.3139 0.3057
0.3004 0.2729 0.2382 0.2435 0.2435 0.2469 0.1942 0.1942 0.1923 0.1610
0.1691 0.1665 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.32276508
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399211.15269473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38448000
PAW double counting = 61722.71439327 -60101.75846585
entropy T*S EENTRO = 0.00098475
eigenvalues EBANDS = -2530.15873703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69291736 eV
energy without entropy = -417.69390212 energy(sigma->0) = -417.69324561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10894
total energy-change (2. order) :-0.1100917E-01 (-0.7630876E-04)
number of electron 674.0000014 magnetization -0.1127738
augmentation part 200.1873066 magnetization -0.0706895
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.110787 electrons x Angstroem
Tr[quadrupol] -14399.579584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction -9.278533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18689E-01 rms(broyden)= 0.18689E-01
rms(prec ) = 0.21772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
23.8432 10.5458 3.0280 3.0280 2.2347 2.2347 1.7706 1.7706 1.4995 1.2106
1.2106 1.0656 1.0656 0.9858 0.9858 0.7067 0.7067 0.7118 0.7118 0.5873
0.5873 0.5007 0.4965 0.3458 0.3458 0.3889 0.3656 0.1411 0.3392 0.3189
0.2986 0.2986 0.2724 0.2383 0.2434 0.2434 0.2472 0.1942 0.1942 0.1923
0.1610 0.1691 0.1665 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.37329068
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399215.06927143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38097259
PAW double counting = 61721.12330351 -60100.15677196
entropy T*S EENTRO = 0.00099585
eigenvalues EBANDS = -2523.31080292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70392654 eV
energy without entropy = -417.70492239 energy(sigma->0) = -417.70425849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11223
total energy-change (2. order) :-0.1279260E-01 (-0.7117085E-04)
number of electron 674.0000014 magnetization -0.1293673
augmentation part 200.1810947 magnetization -0.0854658
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.134645 electrons x Angstroem
Tr[quadrupol] -14399.675987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction -12.481890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15590E-01 rms(broyden)= 0.15590E-01
rms(prec ) = 0.19695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
23.8911 10.1499 2.9076 1.9882 1.9882 1.9137 1.9137 1.6385 1.1409 1.1409
1.0363 1.0363 0.7924 0.7924 0.6587 0.6587 0.5693 0.5693 0.4723 0.4723
0.4418 0.1265 0.3940 0.3595 0.3403 0.3403 0.1611 0.1639 0.1689 0.1665
0.1933 0.1933 0.3098 0.2947 0.2947 0.2726 0.2383 0.2466 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.16976171
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399220.72995686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38220702
PAW double counting = 61718.08908602 -60097.09230704
entropy T*S EENTRO = 0.00103228
eigenvalues EBANDS = -2514.49089940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71671913 eV
energy without entropy = -417.71775141 energy(sigma->0) = -417.71706323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10941
total energy-change (2. order) : 0.3615785E-02 (-0.4191054E-04)
number of electron 674.0000014 magnetization -0.0227161
augmentation part 200.1758234 magnetization 0.0235306
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.153305 electrons x Angstroem
Tr[quadrupol] -14400.095237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000688 eV
added-field ion interaction -10.095017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86806E-02 rms(broyden)= 0.86796E-02
rms(prec ) = 0.10157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
23.6138 10.6423 2.9056 2.3450 2.3450 1.9641 1.9641 1.3249 1.1499 1.1499
1.1511 1.1511 0.8618 0.8618 0.6414 0.6414 0.5350 0.5350 0.5638 0.5638
0.4442 0.1233 0.4156 0.3565 0.3459 0.3459 0.1612 0.1639 0.1690 0.1665
0.1934 0.1934 0.3103 0.3015 0.2933 0.2933 0.2720 0.2383 0.2443 0.2443
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.55647745
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399227.14060592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40221405
PAW double counting = 61713.02866663 -60091.98856111
entropy T*S EENTRO = 0.00121685
eigenvalues EBANDS = -2510.52686844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71310335 eV
energy without entropy = -417.71432020 energy(sigma->0) = -417.71350896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.2191481E-01 (-0.3752808E-04)
number of electron 674.0000014 magnetization -0.0060445
augmentation part 200.1722694 magnetization 0.0116702
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.165064 electrons x Angstroem
Tr[quadrupol] -14400.288238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000797 eV
added-field ion interaction -8.406918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57808E-02 rms(broyden)= 0.57800E-02
rms(prec ) = 0.72471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5117
23.5751 10.8246 2.9111 2.4341 2.4341 1.9683 1.9683 1.3806 1.1666 1.1666
1.1967 1.1967 0.8907 0.8907 0.6787 0.5617 0.5617 0.5542 0.5542 0.5143
0.5143 0.4999 0.1231 0.3997 0.3676 0.3383 0.3383 0.1612 0.1639 0.1690
0.1665 0.1934 0.1934 0.3155 0.2982 0.2924 0.2807 0.2727 0.2383 0.2468
0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24446743
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399229.61563585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38714778
PAW double counting = 61712.22122907 -60091.16528487
entropy T*S EENTRO = 0.00123213
eigenvalues EBANDS = -2509.76253098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73501816 eV
energy without entropy = -417.73625029 energy(sigma->0) = -417.73542887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9668
total energy-change (2. order) :-0.9157187E-02 (-0.1115460E-04)
number of electron 674.0000014 magnetization -0.0165163
augmentation part 200.1724947 magnetization -0.0055455
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.172477 electrons x Angstroem
Tr[quadrupol] -14400.415390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000870 eV
added-field ion interaction -7.240619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46765E-02 rms(broyden)= 0.46761E-02
rms(prec ) = 0.64523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
23.5955 11.2632 2.9392 2.5875 2.5875 1.9761 1.9761 1.5721 1.3529 1.3529
1.1074 1.1074 0.9299 0.9299 0.5740 0.5740 0.6585 0.6585 0.6232 0.6232
0.5735 0.4642 0.4080 0.1240 0.3616 0.3616 0.3432 0.1612 0.1639 0.1690
0.1665 0.1933 0.1933 0.3140 0.3140 0.2920 0.2982 0.2723 0.2583 0.2383
0.2444 0.2444 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.41069304
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399230.95719495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37895233
PAW double counting = 61711.45773569 -60090.39888367
entropy T*S EENTRO = 0.00123484
eigenvalues EBANDS = -2509.59106976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74417534 eV
energy without entropy = -417.74541019 energy(sigma->0) = -417.74458696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9610
total energy-change (2. order) :-0.7088824E-02 (-0.1132639E-04)
number of electron 674.0000014 magnetization -0.0113648
augmentation part 200.1737488 magnetization -0.0020863
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.181282 electrons x Angstroem
Tr[quadrupol] -14400.340328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000961 eV
added-field ion interaction -10.314669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48353E-02 rms(broyden)= 0.48350E-02
rms(prec ) = 0.68296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
23.5822 11.7144 2.9351 2.9351 1.9749 1.9749 2.1410 2.1410 1.4036 1.4036
1.1091 1.1091 0.8911 0.8911 0.7891 0.7891 0.6474 0.6474 0.5666 0.5666
0.5638 0.5010 0.4259 0.4259 0.1256 0.3647 0.1612 0.1639 0.1690 0.1665
0.1932 0.1932 0.3463 0.3200 0.3200 0.3048 0.2933 0.2933 0.2724 0.2383
0.2444 0.2444 0.2473 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.33655170
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399232.43151191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37069023
PAW double counting = 61710.25548506 -60089.19620470
entropy T*S EENTRO = 0.00129183
eigenvalues EBANDS = -2505.04192351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75126417 eV
energy without entropy = -417.75255600 energy(sigma->0) = -417.75169478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8511
total energy-change (2. order) :-0.2130781E-02 (-0.5110981E-05)
number of electron 674.0000014 magnetization -0.0275596
augmentation part 200.1739863 magnetization -0.0217895
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.186315 electrons x Angstroem
Tr[quadrupol] -14400.381393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001016 eV
added-field ion interaction -10.601026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35096E-02 rms(broyden)= 0.35094E-02
rms(prec ) = 0.48405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
16.8077 8.9045 2.9894 2.5968 1.8039 1.8039 2.1924 2.1924 1.4058 0.9790
0.9790 0.8453 0.8453 0.6963 0.6963 0.6319 0.6319 0.4378 0.4378 0.3945
0.3945 0.3847 0.1543 0.1628 0.1643 0.1681 0.1707 0.1861 0.2004 0.3614
0.3453 0.3453 0.3091 0.2939 0.2869 0.2723 0.2364 0.2439 0.2483 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.05014040
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399233.53557729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36888814
PAW double counting = 61710.11876773 -60089.06230592
entropy T*S EENTRO = 0.00130103
eigenvalues EBANDS = -2503.64896618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75339495 eV
energy without entropy = -417.75469598 energy(sigma->0) = -417.75382863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6973
total energy-change (2. order) :-0.6035844E-03 (-0.1912218E-05)
number of electron 674.0000014 magnetization -0.0122219
augmentation part 200.1746786 magnetization -0.0039405
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.187974 electrons x Angstroem
Tr[quadrupol] -14400.418117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001034 eV
added-field ion interaction -10.695403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24572E-02 rms(broyden)= 0.24567E-02
rms(prec ) = 0.27267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
17.1510 9.6241 3.2676 2.5181 1.8127 1.8127 2.1304 2.1304 1.5269 1.0386
1.0386 0.8740 0.8740 0.7101 0.6996 0.6406 0.6406 0.4309 0.4309 0.4537
0.4537 0.1130 0.4228 0.2012 0.1893 0.1611 0.1638 0.1689 0.1667 0.3611
0.3611 0.3448 0.3364 0.3087 0.2869 0.2902 0.2720 0.2365 0.2439 0.2463
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95574608
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399234.28338882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36829859
PAW double counting = 61710.54609408 -60089.49693413
entropy T*S EENTRO = 0.00131464
eigenvalues EBANDS = -2502.79948612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75399853 eV
energy without entropy = -417.75531317 energy(sigma->0) = -417.75443675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6756
total energy-change (2. order) :-0.2386869E-03 (-0.1206623E-05)
number of electron 674.0000014 magnetization -0.0058574
augmentation part 200.1739003 magnetization -0.0005258
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.189859 electrons x Angstroem
Tr[quadrupol] -14400.467900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001055 eV
added-field ion interaction -10.236203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13306E-02 rms(broyden)= 0.13303E-02
rms(prec ) = 0.15166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
17.4291 10.3369 3.5275 2.3804 2.3804 1.8404 1.8404 1.7958 1.7958 1.0677
1.0677 0.9298 0.9298 0.7789 0.7041 0.7041 0.5800 0.5800 0.5588 0.4291
0.4291 0.1178 0.4273 0.1612 0.1638 0.1689 0.1667 0.1887 0.2012 0.3721
0.3635 0.3358 0.3358 0.3143 0.3143 0.2869 0.2910 0.2719 0.2364 0.2471
0.2447 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.41492531
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399235.02028842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37077858
PAW double counting = 61710.78281867 -60089.73307800
entropy T*S EENTRO = 0.00130384
eigenvalues EBANDS = -2502.52505433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75423722 eV
energy without entropy = -417.75554106 energy(sigma->0) = -417.75467183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6593
total energy-change (2. order) :-0.3470314E-03 (-0.7852502E-06)
number of electron 674.0000014 magnetization -0.0035941
augmentation part 200.1737016 magnetization 0.0001907
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.191204 electrons x Angstroem
Tr[quadrupol] -14400.482849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001070 eV
added-field ion interaction -10.308712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96653E-03 rms(broyden)= 0.96610E-03
rms(prec ) = 0.10817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
17.4404 10.6031 3.6479 2.4096 2.4096 1.8261 1.8261 1.8099 1.8099 1.2195
1.0047 1.0047 0.8613 0.8613 0.7563 0.7563 0.6049 0.6049 0.5535 0.4337
0.4337 0.1232 0.4195 0.3398 0.3398 0.3716 0.3716 0.2012 0.1887 0.1614
0.1638 0.1689 0.1668 0.3364 0.3109 0.2935 0.2874 0.2840 0.2720 0.2365
0.2468 0.2442 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.34240080
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399235.49335732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37196066
PAW double counting = 61710.83315811 -60089.78228532
entropy T*S EENTRO = 0.00129796
eigenvalues EBANDS = -2501.98211628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75458425 eV
energy without entropy = -417.75588221 energy(sigma->0) = -417.75501691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5729
total energy-change (2. order) :-0.2954852E-03 (-0.3944942E-06)
number of electron 674.0000014 magnetization 0.0009040
augmentation part 200.1736740 magnetization 0.0036709
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.191916 electrons x Angstroem
Tr[quadrupol] -14400.492692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001078 eV
added-field ion interaction -10.347109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64061E-03 rms(broyden)= 0.64001E-03
rms(prec ) = 0.73357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
17.3818 10.8975 3.6975 2.4114 2.4114 1.8010 1.8010 1.8246 1.8246 1.5514
1.0921 1.0921 0.8879 0.8879 0.7915 0.6622 0.6242 0.6242 0.5744 0.4622
0.4622 0.4394 0.4394 0.1204 0.3498 0.3498 0.3728 0.3638 0.2012 0.1890
0.1611 0.1638 0.1689 0.1667 0.3297 0.3096 0.2873 0.2915 0.2723 0.2363
0.2511 0.2435 0.2448 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.30399634
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399235.78158572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37236829
PAW double counting = 61710.85777774 -60089.80632910
entropy T*S EENTRO = 0.00129725
eigenvalues EBANDS = -2501.65676166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75487974 eV
energy without entropy = -417.75617699 energy(sigma->0) = -417.75531215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4905
total energy-change (2. order) :-0.1533478E-03 (-0.1966368E-06)
number of electron 674.0000014 magnetization 0.0067377
augmentation part 200.1735818 magnetization 0.0081016
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.192378 electrons x Angstroem
Tr[quadrupol] -14400.499174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001083 eV
added-field ion interaction -10.372036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43777E-03 rms(broyden)= 0.43692E-03
rms(prec ) = 0.49894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
12.1494 8.0888 2.9329 2.4712 1.9801 1.7683 1.7683 1.3729 1.3729 1.1281
1.1379 1.1379 0.6481 0.6481 0.6798 0.6798 0.6172 0.6172 0.5283 0.1052
0.4705 0.1928 0.1610 0.1640 0.1688 0.1666 0.3836 0.3745 0.3628 0.3307
0.3307 0.3243 0.3080 0.2909 0.2724 0.2382 0.2496 0.2490 0.2434 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.27906342
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399235.99718152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37280271
PAW double counting = 61710.92232264 -60089.87044988
entropy T*S EENTRO = 0.00129588
eigenvalues EBANDS = -2501.41724346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75503309 eV
energy without entropy = -417.75632897 energy(sigma->0) = -417.75546505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) :-0.2098269E-03 (-0.2062363E-06)
number of electron 674.0000014 magnetization 0.0023326
augmentation part 200.1734868 magnetization 0.0019348
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.192816 electrons x Angstroem
Tr[quadrupol] -14400.472926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001088 eV
added-field ion interaction -10.970941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69095E-03 rms(broyden)= 0.69041E-03
rms(prec ) = 0.94845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
12.2346 8.0922 3.1355 2.4724 1.9999 1.3731 1.3731 1.6966 1.6966 1.6770
1.1630 1.1630 0.8950 0.6084 0.6084 0.6822 0.6401 0.6401 0.5954 0.5215
0.0879 0.4026 0.3789 0.3665 0.3665 0.1927 0.1611 0.1688 0.1637 0.1665
0.3362 0.3247 0.3197 0.3080 0.2894 0.2724 0.2380 0.2497 0.2436 0.2477
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.68015400
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399236.15407306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37333331
PAW double counting = 61711.03260997 -60089.98068725
entropy T*S EENTRO = 0.00129183
eigenvalues EBANDS = -2500.66222886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75524291 eV
energy without entropy = -417.75653474 energy(sigma->0) = -417.75567352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.2636611E-03 (-0.1758624E-06)
number of electron 674.0000014 magnetization -0.0009556
augmentation part 200.1736312 magnetization -0.0006588
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.193319 electrons x Angstroem
Tr[quadrupol] -14400.449565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction -11.576351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39847E-03 rms(broyden)= 0.39755E-03
rms(prec ) = 0.54268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
12.3669 8.2014 3.2318 2.4197 2.4197 2.0295 1.3939 1.3939 1.6149 1.6149
1.1725 1.1725 1.0143 0.6411 0.6411 0.6868 0.6263 0.6263 0.5906 0.5906
0.0874 0.4348 0.1931 0.1611 0.1688 0.1637 0.1665 0.3807 0.3807 0.3517
0.3517 0.3473 0.3241 0.3153 0.3072 0.2893 0.2725 0.2379 0.2496 0.2447
0.2447 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.07473784
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399236.30328318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37305327
PAW double counting = 61711.00600366 -60089.95443218
entropy T*S EENTRO = 0.00129374
eigenvalues EBANDS = -2499.90723686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75550657 eV
energy without entropy = -417.75680031 energy(sigma->0) = -417.75593782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3698
total energy-change (2. order) :-0.1121214E-03 (-0.9343476E-07)
number of electron 674.0000014 magnetization -0.0017727
augmentation part 200.1736820 magnetization -0.0008418
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.193667 electrons x Angstroem
Tr[quadrupol] -14400.425174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001097 eV
added-field ion interaction -12.175007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28190E-03 rms(broyden)= 0.28061E-03
rms(prec ) = 0.32758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
12.4324 8.3028 3.3174 2.7199 2.5731 2.0259 1.7382 1.3159 1.3159 1.4478
1.2173 1.2173 1.0434 0.7546 0.7546 0.6999 0.6299 0.6299 0.5820 0.5205
0.5205 0.0786 0.4319 0.3735 0.3735 0.3779 0.1931 0.1610 0.1636 0.1688
0.1664 0.3299 0.3299 0.3236 0.3084 0.3084 0.2884 0.2724 0.2379 0.2497
0.2456 0.2456 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.47607774
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399236.42817579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37300519
PAW double counting = 61711.00302406 -60089.95174286
entropy T*S EENTRO = 0.00129788
eigenvalues EBANDS = -2499.18346205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75561869 eV
energy without entropy = -417.75691658 energy(sigma->0) = -417.75605132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.6042621E-04 (-0.3910187E-07)
number of electron 674.0000014 magnetization -0.0006776
augmentation part 200.1736860 magnetization 0.0003053
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.193971 electrons x Angstroem
Tr[quadrupol] -14400.400357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001101 eV
added-field ion interaction -12.772843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22595E-03 rms(broyden)= 0.22435E-03
rms(prec ) = 0.24921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
12.4708 8.3463 3.5901 3.0391 2.5309 2.0254 1.8649 1.3676 1.3676 1.2697
1.2697 1.2257 1.2257 0.8368 0.8368 0.6831 0.6441 0.6441 0.0768 0.6099
0.5424 0.5424 0.4448 0.1610 0.1637 0.1687 0.1664 0.1932 0.3816 0.3816
0.3786 0.3662 0.3284 0.3284 0.3246 0.3057 0.3009 0.2884 0.2725 0.2379
0.2497 0.2456 0.2456 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.87823827
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399236.55731906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37308822
PAW double counting = 61711.00267561 -60089.95145337
entropy T*S EENTRO = 0.00129780
eigenvalues EBANDS = -2498.45656373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75567912 eV
energy without entropy = -417.75697692 energy(sigma->0) = -417.75611172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.6721820E-04 (-0.4538114E-07)
number of electron 674.0000014 magnetization -0.0001052
augmentation part 200.1736657 magnetization 0.0004574
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.194227 electrons x Angstroem
Tr[quadrupol] -14400.375005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001104 eV
added-field ion interaction -13.369191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14601E-03 rms(broyden)= 0.14352E-03
rms(prec ) = 0.15658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
11.6553 4.3316 4.3316 2.8553 1.9339 1.9339 1.7720 1.1651 1.1651 1.2922
1.1183 1.1183 0.8746 0.6979 0.6979 0.6750 0.6616 0.6044 0.5210 0.5210
0.0667 0.4181 0.1689 0.1634 0.1655 0.1655 0.3863 0.3582 0.3582 0.3444
0.3240 0.3225 0.3068 0.2919 0.2881 0.2703 0.2405 0.2491 0.2452 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28188781
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399236.69342165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37325519
PAW double counting = 61711.01039082 -60089.95912336
entropy T*S EENTRO = 0.00129654
eigenvalues EBANDS = -2497.72438883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75574634 eV
energy without entropy = -417.75704288 energy(sigma->0) = -417.75617852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3827
total energy-change (2. order) :-0.4891630E-04 (-0.7006404E-07)
number of electron 674.0000014 magnetization -0.0003241
augmentation part 200.1736587 magnetization 0.0000595
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.193301 electrons x Angstroem
Tr[quadrupol] -14400.758208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction -5.807863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82892E-03 rms(broyden)= 0.82845E-03
rms(prec ) = 0.12228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
11.7081 4.3238 4.3238 3.2499 2.2058 2.0144 1.7940 1.3311 1.1627 1.1627
1.1664 1.1664 0.8770 0.6937 0.6937 0.7360 0.6765 0.6055 0.5708 0.5708
0.0278 0.4642 0.4172 0.1689 0.1635 0.1654 0.1654 0.3841 0.3668 0.3412
0.3412 0.3235 0.3235 0.3066 0.2888 0.2888 0.2700 0.2404 0.2433 0.2488
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.84322626
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399236.77259428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37338893
PAW double counting = 61711.02126692 -60089.96996827
entropy T*S EENTRO = 0.00129989
eigenvalues EBANDS = -2505.20677185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75579526 eV
energy without entropy = -417.75709515 energy(sigma->0) = -417.75622855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2294
total energy-change (2. order) :-0.1440061E-04 (-0.4220294E-08)
number of electron 674.0000014 magnetization -0.0006199
augmentation part 200.1736610 magnetization -0.0001698
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.193023 electrons x Angstroem
Tr[quadrupol] -14400.932548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001090 eV
added-field ion interaction -2.344044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71309E-03 rms(broyden)= 0.71259E-03
rms(prec ) = 0.10603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
11.7724 4.3628 4.3628 3.5085 2.3740 1.9977 1.8081 1.1694 1.1694 1.3211
1.1794 1.1794 0.9599 0.7802 0.6857 0.6857 0.0290 0.6722 0.6043 0.6043
0.5437 0.5437 0.1690 0.1634 0.1654 0.1654 0.4195 0.3771 0.3692 0.3458
0.3458 0.3453 0.2397 0.2427 0.2466 0.2487 0.2700 0.2888 0.2888 0.3065
0.3246 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30704862
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399236.74133596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37333857
PAW double counting = 61711.01054445 -60089.95914981
entropy T*S EENTRO = 0.00129908
eigenvalues EBANDS = -2508.70191175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75580966 eV
energy without entropy = -417.75710873 energy(sigma->0) = -417.75624268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.1425613E-04 (-0.1876976E-08)
number of electron 674.0000014 magnetization -0.0009370
augmentation part 200.1736605 magnetization -0.0004564
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.193135 electrons x Angstroem
Tr[quadrupol] -14401.019490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001091 eV
added-field ion interaction -0.616667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30426E-03 rms(broyden)= 0.30305E-03
rms(prec ) = 0.44465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
11.8971 4.7513 4.7513 3.5119 2.3817 2.0119 1.8898 1.5557 1.1498 1.1498
1.2192 1.0776 1.0776 0.8137 0.0167 0.6464 0.6464 0.7010 0.6274 0.6274
0.5516 0.5516 0.5487 0.1689 0.1633 0.1654 0.1654 0.4193 0.2129 0.3812
0.3678 0.3453 0.3453 0.3243 0.3215 0.3064 0.2892 0.2892 0.2700 0.2566
0.2426 0.2487 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03442450
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399236.72105458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37328622
PAW double counting = 61710.99641904 -60089.94497915
entropy T*S EENTRO = 0.00129694
eigenvalues EBANDS = -2510.44957401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75582391 eV
energy without entropy = -417.75712085 energy(sigma->0) = -417.75625622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.2712174E-04 (-0.9777948E-08)
number of electron 674.0000014 magnetization -0.0016011
augmentation part 200.1736429 magnetization -0.0011250
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.193773 electrons x Angstroem
Tr[quadrupol] -14401.051170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001098 eV
added-field ion interaction -0.040557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39128E-03 rms(broyden)= 0.39030E-03
rms(prec ) = 0.55763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
11.9754 5.0899 5.0899 3.5031 2.3791 2.0166 2.0166 1.8143 1.1455 1.1455
1.2184 1.1257 1.1257 0.8309 0.7559 0.6612 0.6612 0.0077 0.6222 0.6222
0.6014 0.5556 0.5556 0.1636 0.1648 0.1648 0.1685 0.1849 0.4168 0.4055
0.3700 0.3700 0.3373 0.3373 0.3238 0.3124 0.3017 0.2901 0.2843 0.2700
0.2524 0.2427 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61052713
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399236.76411696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37332215
PAW double counting = 61710.97289353 -60089.92145229
entropy T*S EENTRO = 0.00129310
eigenvalues EBANDS = -2510.98267482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75585103 eV
energy without entropy = -417.75714413 energy(sigma->0) = -417.75628207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) :-0.1983839E-04 (-0.1857742E-07)
number of electron 674.0000014 magnetization 0.0002235
augmentation part 200.1736292 magnetization 0.0008007
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.194252 electrons x Angstroem
Tr[quadrupol] -14401.024255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001104 eV
added-field ion interaction -0.620235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61873E-03 rms(broyden)= 0.61813E-03
rms(prec ) = 0.90180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
11.6915 4.9914 2.9747 2.9747 2.2699 1.9965 1.9965 1.8516 1.4287 1.3538
1.1169 0.9677 0.0014 0.7803 0.6886 0.6886 0.6767 0.6064 0.6064 0.5782
0.4877 0.1762 0.1762 0.1659 0.1634 0.4155 0.3872 0.3648 0.3488 0.3488
0.3256 0.3256 0.2533 0.2444 0.2475 0.2472 0.3019 0.2790 0.2930 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03084381
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399236.81029319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37337221
PAW double counting = 61710.96006277 -60089.90867006
entropy T*S EENTRO = 0.00129336
eigenvalues EBANDS = -2510.35683690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75587087 eV
energy without entropy = -417.75716423 energy(sigma->0) = -417.75630199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) : 0.1565786E-05 (-0.3866121E-08)
number of electron 674.0000014 magnetization 0.0002235
augmentation part 200.1736292 magnetization 0.0008007
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.194473 electrons x Angstroem
Tr[quadrupol] -14400.997559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001106 eV
added-field ion interaction -1.201179 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44989713
Ewald energy TEWEN = 349299.00372383
-Hartree energ DENC = -399236.87596053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37356702
PAW double counting = 61710.97046332 -60089.91911821
entropy T*S EENTRO = 0.00129363
eigenvalues EBANDS = -2509.71036879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75586931 eV
energy without entropy = -417.75716294 energy(sigma->0) = -417.75630052
--------------------------------------------------------------------------------------------------------
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 -73.7893 2 -73.7890 3 -73.7919 4 -73.7826 5 -73.7796
6 -73.7651 7 -73.7831 8 -73.7789 9 -73.7682 10 -73.7797
11 -73.7828 12 -73.7829 13 -73.7672 14 -73.7795 15 -73.7801
16 -73.7576 17 -74.3214 18 -74.3146 19 -74.3294 20 -74.3209
21 -74.3198 22 -74.3209 23 -74.3165 24 -74.2923 25 -74.3180
26 -74.3233 27 -74.3169 28 -74.2946 29 -74.3318 30 -74.3256
31 -74.2896 32 -74.3268 33 -74.3320 34 -74.3237 35 -74.3423
36 -74.3268 37 -74.3203 38 -74.3279 39 -74.3270 40 -74.3201
41 -74.3207 42 -74.3324 43 -74.3269 44 -74.3250 45 -74.3211
46 -74.3295 47 -74.3225 48 -74.3157 49 -73.8755 50 -73.7892
51 -74.1317 52 -73.7978 53 -73.7897 54 -73.8167 55 -73.7888
56 -73.8314 57 -73.7942 58 -73.7957 59 -73.8119 60 -73.8242
61 -73.8262 62 -73.8066 63 -73.8332 64 -73.8249 65 -40.8296
66 -40.4425 67 -39.6179 68 -40.6071 69 -77.5058 70 -76.9966
71 -76.2798 72 -76.7119 73 -94.8789
E-fermi : -0.1447 XC(G=0): -5.1668 alpha+bet : -5.3856
Fermi energy: -0.1446573366
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4240 1.00000
2 -21.9449 1.00000
3 -21.2840 1.00000
4 -20.6952 1.00000
5 -10.5990 1.00000
6 -9.7655 1.00000
7 -9.6116 1.00000
8 -9.4658 1.00000
9 -8.3790 1.00000
10 -7.9418 1.00000
11 -7.9268 1.00000
12 -7.9234 1.00000
13 -7.9226 1.00000
14 -7.9196 1.00000
15 -7.9182 1.00000
16 -7.3079 1.00000
17 -7.2235 1.00000
18 -7.1992 1.00000
19 -7.0192 1.00000
20 -6.9953 1.00000
21 -6.9908 1.00000
22 -6.9216 1.00000
23 -6.8548 1.00000
24 -6.8504 1.00000
25 -6.8491 1.00000
26 -6.8171 1.00000
27 -6.8104 1.00000
28 -6.8100 1.00000
29 -6.8072 1.00000
30 -6.8054 1.00000
31 -6.7134 1.00000
32 -6.6099 1.00000
33 -6.5641 1.00000
34 -6.3946 1.00000
35 -6.3875 1.00000
36 -6.3839 1.00000
37 -6.1034 1.00000
38 -6.0920 1.00000
39 -6.0901 1.00000
40 -6.0884 1.00000
41 -6.0871 1.00000
42 -6.0852 1.00000
43 -6.0835 1.00000
44 -6.0773 1.00000
45 -6.0699 1.00000
46 -6.0686 1.00000
47 -6.0655 1.00000
48 -6.0650 1.00000
49 -6.0625 1.00000
50 -6.0608 1.00000
51 -6.0567 1.00000
52 -5.9636 1.00000
53 -5.9540 1.00000
54 -5.9533 1.00000
55 -5.9386 1.00000
56 -5.9213 1.00000
57 -5.9173 1.00000
58 -5.9120 1.00000
59 -5.9119 1.00000
60 -5.9095 1.00000
61 -5.7691 1.00000
62 -5.7192 1.00000
63 -5.7136 1.00000
64 -5.7120 1.00000
65 -5.7096 1.00000
66 -5.7010 1.00000
67 -5.6234 1.00000
68 -5.5983 1.00000
69 -5.5931 1.00000
70 -5.5905 1.00000
71 -5.5874 1.00000
72 -5.5862 1.00000
73 -5.5413 1.00000
74 -5.2468 1.00000
75 -5.2410 1.00000
76 -5.2360 1.00000
77 -5.2336 1.00000
78 -5.2311 1.00000
79 -5.2304 1.00000
80 -5.1459 1.00000
81 -5.1222 1.00000
82 -5.1170 1.00000
83 -5.0890 1.00000
84 -5.0742 1.00000
85 -5.0721 1.00000
86 -5.0695 1.00000
87 -5.0673 1.00000
88 -5.0444 1.00000
89 -5.0355 1.00000
90 -5.0318 1.00000
91 -5.0308 1.00000
92 -5.0276 1.00000
93 -5.0240 1.00000
94 -5.0200 1.00000
95 -4.7912 1.00000
96 -4.6233 1.00000
97 -4.6112 1.00000
98 -4.6073 1.00000
99 -4.6005 1.00000
100 -4.5981 1.00000
101 -4.5897 1.00000
102 -4.5794 1.00000
103 -4.5726 1.00000
104 -4.5706 1.00000
105 -4.5657 1.00000
106 -4.5622 1.00000
107 -4.5606 1.00000
108 -4.5589 1.00000
109 -4.5577 1.00000
110 -4.5554 1.00000
111 -4.5528 1.00000
112 -4.5418 1.00000
113 -4.5022 1.00000
114 -4.4327 1.00000
115 -4.4318 1.00000
116 -4.4270 1.00000
117 -4.4236 1.00000
118 -4.4193 1.00000
119 -4.3811 1.00000
120 -4.2344 1.00000
121 -4.1501 1.00000
122 -4.1466 1.00000
123 -4.1420 1.00000
124 -4.1338 1.00000
125 -4.1311 1.00000
126 -4.1285 1.00000
127 -4.1254 1.00000
128 -4.1223 1.00000
129 -4.0804 1.00000
130 -4.0543 1.00000
131 -4.0496 1.00000
132 -4.0357 1.00000
133 -3.9954 1.00000
134 -3.9858 1.00000
135 -3.9822 1.00000
136 -3.9811 1.00000
137 -3.9758 1.00000
138 -3.9740 1.00000
139 -3.9501 1.00000
140 -3.8447 1.00000
141 -3.8357 1.00000
142 -3.8311 1.00000
143 -3.8304 1.00000
144 -3.8278 1.00000
145 -3.8258 1.00000
146 -3.8207 1.00000
147 -3.8168 1.00000
148 -3.8034 1.00000
149 -3.7147 1.00000
150 -3.7133 1.00000
151 -3.6069 1.00000
152 -3.5990 1.00000
153 -3.5936 1.00000
154 -3.5926 1.00000
155 -3.5870 1.00000
156 -3.5731 1.00000
157 -3.5407 1.00000
158 -3.5271 1.00000
159 -3.5226 1.00000
160 -3.5159 1.00000
161 -3.3590 1.00000
162 -3.3449 1.00000
163 -3.3427 1.00000
164 -3.3416 1.00000
165 -3.3404 1.00000
166 -3.3338 1.00000
167 -3.2722 1.00000
168 -3.2544 1.00000
169 -3.2432 1.00000
170 -3.2426 1.00000
171 -3.2353 1.00000
172 -3.2278 1.00000
173 -3.2213 1.00000
174 -3.2205 1.00000
175 -3.1799 1.00000
176 -3.1716 1.00000
177 -3.1692 1.00000
178 -3.1634 1.00000
179 -3.1578 1.00000
180 -3.1531 1.00000
181 -3.1509 1.00000
182 -3.1505 1.00000
183 -3.1490 1.00000
184 -3.1468 1.00000
185 -3.1458 1.00000
186 -3.1416 1.00000
187 -3.1335 1.00000
188 -3.1326 1.00000
189 -3.1313 1.00000
190 -3.1288 1.00000
191 -3.1273 1.00000
192 -3.1257 1.00000
193 -3.1243 1.00000
194 -3.1108 1.00000
195 -3.0466 1.00000
196 -3.0142 1.00000
197 -3.0121 1.00000
198 -3.0065 1.00000
199 -3.0036 1.00000
200 -3.0010 1.00000
201 -2.9985 1.00000
202 -2.9586 1.00000
203 -2.9578 1.00000
204 -2.9459 1.00000
205 -2.9371 1.00000
206 -2.9325 1.00000
207 -2.9065 1.00000
208 -2.8910 1.00000
209 -2.8601 1.00000
210 -2.8600 1.00000
211 -2.8450 1.00000
212 -2.8249 1.00000
213 -2.8213 1.00000
214 -2.8189 1.00000
215 -2.8092 1.00000
216 -2.7922 1.00000
217 -2.7529 1.00000
218 -2.6588 1.00000
219 -2.4564 1.00000
220 -2.4519 1.00000
221 -2.4441 1.00000
222 -2.4435 1.00000
223 -2.4376 1.00000
224 -2.4300 1.00000
225 -2.3668 1.00000
226 -2.3654 1.00000
227 -2.3628 1.00000
228 -2.3620 1.00000
229 -2.3590 1.00000
230 -2.3564 1.00000
231 -2.2988 1.00000
232 -2.2961 1.00000
233 -2.2903 1.00000
234 -2.2679 1.00000
235 -2.2547 1.00000
236 -2.2355 1.00000
237 -2.1691 1.00000
238 -2.1640 1.00000
239 -2.1550 1.00000
240 -2.1531 1.00000
241 -2.1521 1.00000
242 -2.1335 1.00000
243 -2.0859 1.00000
244 -2.0821 1.00000
245 -2.0794 1.00000
246 -2.0768 1.00000
247 -2.0678 1.00000
248 -1.9864 1.00000
249 -1.7940 1.00000
250 -1.7905 1.00000
251 -1.7861 1.00000
252 -1.7631 1.00000
253 -1.7614 1.00000
254 -1.7597 1.00000
255 -1.7459 1.00000
256 -1.7300 1.00000
257 -1.7254 1.00000
258 -1.7113 1.00000
259 -1.6987 1.00000
260 -1.6947 1.00000
261 -1.6929 1.00000
262 -1.6891 1.00000
263 -1.6766 1.00000
264 -1.6728 1.00000
265 -1.6693 1.00000
266 -1.6637 1.00000
267 -1.6602 1.00000
268 -1.6584 1.00000
269 -1.4964 1.00000
270 -1.4937 1.00000
271 -1.4916 1.00000
272 -1.4786 1.00000
273 -1.4671 1.00000
274 -1.4653 1.00000
275 -1.4483 1.00000
276 -1.4427 1.00000
277 -1.4347 1.00000
278 -1.4295 1.00000
279 -1.4227 1.00000
280 -1.4016 1.00000
281 -1.3841 1.00000
282 -1.3782 1.00000
283 -1.3730 1.00000
284 -1.3689 1.00000
285 -1.3583 1.00000
286 -1.3305 1.00000
287 -1.3213 1.00000
288 -1.2143 1.00000
289 -1.2135 1.00000
290 -1.2010 1.00000
291 -1.1988 1.00000
292 -1.1965 1.00000
293 -1.1912 1.00000
294 -1.1900 1.00000
295 -1.1103 1.00000
296 -1.1068 1.00000
297 -1.0957 1.00000
298 -0.9104 1.00000
299 -0.9041 1.00000
300 -0.8784 1.00000
301 -0.7169 1.00000
302 -0.7095 1.00000
303 -0.6890 1.00000
304 -0.6860 1.00000
305 -0.6837 1.00000
306 -0.6813 1.00000
307 -0.6244 1.00000
308 -0.6207 1.00000
309 -0.5968 1.00000
310 -0.4888 1.00000
311 -0.4838 1.00000
312 -0.4792 1.00000
313 -0.4725 1.00000
314 -0.4685 1.00000
315 -0.4055 1.00000
316 -0.3683 1.00000
317 -0.3556 1.00000
318 -0.3048 1.00003
319 -0.2841 1.00029
320 -0.2824 1.00035
321 -0.2753 1.00069
322 -0.1761 0.93244
323 -0.1651 0.81607
324 -0.1240 0.18120
325 -0.1200 0.13314
326 -0.1070 0.02281
327 -0.1057 0.01557
328 -0.1050 0.01170
329 -0.1037 0.00542
330 -0.1020 -0.00254
331 -0.0987 -0.01461
332 -0.0967 -0.02032
333 -0.0947 -0.02507
334 -0.0921 -0.02968
335 -0.0714 -0.02920
336 -0.0579 -0.01705
337 -0.0555 -0.01510
338 -0.0527 -0.01294
339 0.0978 -0.00000
340 0.1127 -0.00000
341 0.1171 -0.00000
342 0.1213 -0.00000
343 0.1291 -0.00000
344 0.1327 -0.00000
345 0.1356 -0.00000
346 0.1358 -0.00000
347 0.1477 -0.00000
348 0.1500 -0.00000
349 0.1540 -0.00000
350 0.1566 -0.00000
351 0.1589 -0.00000
352 0.1627 -0.00000
353 0.2930 -0.00000
354 0.4201 -0.00000
355 0.4249 -0.00000
356 0.4386 -0.00000
357 0.4778 -0.00000
358 0.4780 -0.00000
359 0.4783 -0.00000
360 0.5477 -0.00000
361 0.7927 -0.00000
362 0.7980 -0.00000
363 0.8457 -0.00000
364 0.9645 -0.00000
365 1.9100 0.00000
366 1.9143 0.00000
367 1.9159 0.00000
368 1.9180 0.00000
369 1.9194 0.00000
370 1.9203 0.00000
371 2.1699 0.00000
372 2.1841 0.00000
373 2.2163 0.00000
374 2.2206 0.00000
375 2.2340 0.00000
376 2.2465 0.00000
377 2.2528 0.00000
378 2.2648 0.00000
379 2.3912 0.00000
380 2.4452 0.00000
381 2.4488 0.00000
382 2.4590 0.00000
383 2.4639 0.00000
384 2.4713 0.00000
385 2.5041 0.00000
386 2.5915 0.00000
387 2.5981 0.00000
388 2.6272 0.00000
389 2.9188 0.00000
390 2.9256 0.00000
391 2.9336 0.00000
392 3.5286 0.00000
393 3.5521 0.00000
394 3.5572 0.00000
395 3.5658 0.00000
396 3.5854 0.00000
397 3.6613 0.00000
398 4.1201 0.00000
399 4.3190 0.00000
400 4.4002 0.00000
401 4.5146 0.00000
402 4.5387 0.00000
403 4.5943 0.00000
404 4.7290 0.00000
405 4.9479 0.00000
406 5.1367 0.00000
407 5.2198 0.00000
408 5.3591 0.00000
409 5.3823 0.00000
410 5.4115 0.00000
411 5.4308 0.00000
412 5.4413 0.00000
413 5.4692 0.00000
414 5.5545 0.00000
415 5.6823 0.00000
416 5.7704 0.00000
417 5.8456 0.00000
418 5.9255 0.00000
419 5.9287 0.00000
420 5.9588 0.00000
421 5.9969 0.00000
422 6.0640 0.00000
423 6.1182 0.00000
424 6.2404 0.00000
425 6.3045 0.00000
426 6.4028 0.00000
427 6.4493 0.00000
428 6.4583 0.00000
429 6.4902 0.00000
430 6.5312 0.00000
431 6.5850 0.00000
432 6.7395 0.00000
433 6.7740 0.00000
434 6.8097 0.00000
435 6.8603 0.00000
436 6.8786 0.00000
437 6.9391 0.00000
438 7.0283 0.00000
439 7.0740 0.00000
440 7.1548 0.00000
441 7.1872 0.00000
442 7.2277 0.00000
443 7.2431 0.00000
444 7.2558 0.00000
445 7.2708 0.00000
446 7.2988 0.00000
447 7.3509 0.00000
448 7.5042 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4240 1.00000
2 -21.9448 1.00000
3 -21.2837 1.00000
4 -20.6951 1.00000
5 -10.5989 1.00000
6 -9.6151 1.00000
7 -9.5189 1.00000
8 -9.4649 1.00000
9 -8.8406 1.00000
10 -8.2359 1.00000
11 -8.2271 1.00000
12 -8.1388 1.00000
13 -7.5081 1.00000
14 -7.3508 1.00000
15 -7.3393 1.00000
16 -7.2279 1.00000
17 -7.2057 1.00000
18 -7.0382 1.00000
19 -7.0159 1.00000
20 -6.9956 1.00000
21 -6.9852 1.00000
22 -6.9666 1.00000
23 -6.8539 1.00000
24 -6.8247 1.00000
25 -6.7853 1.00000
26 -6.7626 1.00000
27 -6.6672 1.00000
28 -6.6633 1.00000
29 -6.6195 1.00000
30 -6.6110 1.00000
31 -6.6031 1.00000
32 -6.6007 1.00000
33 -6.5645 1.00000
34 -6.4810 1.00000
35 -6.4732 1.00000
36 -6.4507 1.00000
37 -6.3878 1.00000
38 -6.3847 1.00000
39 -6.3528 1.00000
40 -6.2807 1.00000
41 -6.2658 1.00000
42 -6.2619 1.00000
43 -6.2400 1.00000
44 -6.2347 1.00000
45 -6.1295 1.00000
46 -6.1162 1.00000
47 -6.1018 1.00000
48 -6.0504 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) -37.62853
E6 (eV) : -19.8807
E8 (eV) : -17.7478
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 384924.86094384227.58256************ -182.74399 258.84880 116.72013
Hartree395173.81193394605.92738************ -68.02609 191.63252 162.43776
E(xc) -2990.33969 -2991.03359 -3010.17692 -0.45383 0.20559 -0.28697
Local ************************798211.97698 226.28150 -444.28530 -285.64251
n-local 308.31750 309.28718 244.78215 -0.57277 0.30294 -0.68584
augment 3335.82301 3337.37415 3450.36911 1.18010 -0.76697 0.39634
Kinetic 9851.01493 9856.77589 10171.69648 22.72315 -4.74875 8.47422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59739 -39.53924 -26.56393 -0.00022 -0.02064 -0.03284
-------------------------------------------------------------------------------------
Total -67.05332 -66.11268 -0.59393 -1.61216 1.16819 1.38029
in kB -34.73744 -34.25014 -0.30769 -0.83519 0.60519 0.71507
external pressure = -23.10 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.347E-01 -.192E+01 0.106E+04 0.355E-01 0.190E+01 -.106E+04 0.147E-01 0.267E-01 -.569E+00 0.621E-03 0.393E-03 -.328E-01
-.387E+00 0.365E+00 0.106E+04 0.411E+00 -.363E+00 -.106E+04 -.216E-01 -.229E-01 -.545E+00 0.215E-03 -.591E-03 -.326E-01
-.179E+01 -.149E+01 0.105E+04 0.178E+01 0.149E+01 -.105E+04 0.102E-01 -.573E-02 -.586E+00 -.422E-03 0.423E-03 -.323E-01
0.555E+01 -.280E+01 0.105E+04 -.554E+01 0.279E+01 -.105E+04 -.384E-01 0.436E-01 -.595E+00 -.758E-04 -.238E-03 -.333E-01
-.139E+01 0.246E+01 0.106E+04 0.136E+01 -.244E+01 -.106E+04 0.448E-01 -.175E-01 -.559E+00 0.833E-04 0.593E-04 -.327E-01
0.168E+01 0.590E+01 0.106E+04 -.169E+01 -.588E+01 -.106E+04 0.277E-01 -.740E-01 -.589E+00 -.774E-03 -.301E-03 -.332E-01
0.137E+01 0.676E+00 0.106E+04 -.135E+01 -.639E+00 -.106E+04 -.230E-01 -.343E-01 -.541E+00 -.116E-02 0.244E-03 -.329E-01
0.340E+01 0.225E+01 0.105E+04 -.330E+01 -.219E+01 -.105E+04 -.128E+00 -.815E-01 -.634E+00 -.271E-03 -.102E-02 -.333E-01
-.305E+01 0.418E+00 0.106E+04 0.304E+01 -.393E+00 -.106E+04 0.212E-02 -.531E-01 -.553E+00 0.148E-03 -.732E-04 -.319E-01
0.318E-01 -.392E+01 0.106E+04 -.298E-01 0.390E+01 -.106E+04 -.179E-01 0.132E-01 -.578E+00 -.474E-03 0.127E-02 -.323E-01
-.211E+01 -.288E+01 0.106E+04 0.209E+01 0.287E+01 -.106E+04 0.759E-01 0.313E-01 -.567E+00 -.290E-03 0.337E-03 -.326E-01
0.166E+01 -.487E+01 0.106E+04 -.167E+01 0.478E+01 -.106E+04 0.120E-01 0.108E+00 -.601E+00 0.271E-03 0.114E-02 -.329E-01
-.212E+01 0.948E+00 0.106E+04 0.211E+01 -.933E+00 -.106E+04 0.273E-02 0.198E-01 -.600E+00 0.573E-03 -.127E-02 -.325E-01
0.184E+00 0.210E+01 0.106E+04 -.190E+00 -.208E+01 -.106E+04 -.146E-01 -.399E-01 -.572E+00 0.112E-02 -.178E-05 -.326E-01
-.305E+01 0.409E+01 0.106E+04 0.296E+01 -.405E+01 -.106E+04 0.115E+00 -.511E-01 -.599E+00 0.468E-03 -.575E-03 -.323E-01
-.282E+00 -.291E+00 0.106E+04 0.300E+00 0.308E+00 -.106E+04 0.105E-01 -.337E-01 -.559E+00 -.483E-04 0.179E-03 -.329E-01
-.124E+01 0.138E+02 -.757E+03 0.104E+01 -.137E+02 0.757E+03 0.230E+00 -.116E+00 0.205E+00 0.491E-03 -.135E-03 -.327E-01
0.109E+02 -.157E+02 -.772E+03 -.109E+02 0.156E+02 0.772E+03 0.283E-02 0.180E+00 0.266E+00 0.245E-03 0.711E-03 -.327E-01
0.178E+02 0.927E+01 -.785E+03 -.176E+02 -.913E+01 0.786E+03 -.255E+00 -.159E+00 0.164E+00 -.303E-03 -.352E-03 -.333E-01
0.819E+01 -.648E+01 -.779E+03 -.818E+01 0.649E+01 0.778E+03 -.256E-01 -.501E-03 0.485E+00 -.140E-03 0.259E-03 -.326E-01
-.349E+01 0.150E+02 -.773E+03 0.354E+01 -.149E+02 0.773E+03 -.492E-01 -.329E-01 0.554E+00 0.826E-03 -.425E-04 -.326E-01
-.775E+00 -.497E-01 -.786E+03 0.797E+00 0.565E-01 0.786E+03 -.192E-01 -.266E-02 0.504E+00 -.971E-04 -.254E-04 -.323E-01
0.397E+01 0.139E+02 -.776E+03 -.397E+01 -.140E+02 0.776E+03 -.455E-02 -.942E-02 0.480E+00 -.263E-03 -.343E-03 -.330E-01
0.492E+01 -.631E+01 -.779E+03 -.487E+01 0.631E+01 0.779E+03 -.468E-01 0.501E-02 0.547E+00 0.593E-03 0.695E-03 -.328E-01
-.104E+02 -.703E+01 -.777E+03 0.103E+02 0.702E+01 0.777E+03 0.683E-02 0.713E-02 0.498E+00 -.414E-03 0.135E-03 -.322E-01
-.144E+02 0.884E+01 -.754E+03 0.144E+02 -.891E+01 0.753E+03 -.424E-02 0.719E-01 0.548E+00 0.238E-03 -.392E-03 -.326E-01
-.862E+01 -.139E+02 -.749E+03 0.862E+01 0.139E+02 0.749E+03 0.254E-01 -.127E-01 0.448E+00 0.311E-03 0.489E-03 -.324E-01
-.138E+01 0.394E+01 -.776E+03 0.140E+01 -.398E+01 0.776E+03 -.271E-01 0.373E-01 0.559E+00 -.416E-03 -.642E-03 -.332E-01
-.492E+01 -.776E+01 -.782E+03 0.491E+01 0.774E+01 0.782E+03 0.461E-02 0.139E-01 0.493E+00 -.457E-03 -.584E-04 -.328E-01
0.322E+01 0.314E+01 -.781E+03 -.327E+01 -.312E+01 0.780E+03 0.441E-01 -.373E-01 0.550E+00 -.657E-03 -.568E-03 -.338E-01
0.702E+00 -.142E+02 -.772E+03 -.762E+00 0.143E+02 0.771E+03 0.635E-01 -.198E-01 0.562E+00 -.341E-04 0.643E-03 -.332E-01
-.377E+01 0.440E+01 -.789E+03 0.376E+01 -.441E+01 0.788E+03 0.976E-02 0.188E-02 0.415E+00 0.942E-04 -.392E-03 -.332E-01
-.425E+02 0.216E+02 -.243E+04 0.430E+02 -.217E+02 0.243E+04 -.554E+00 0.378E-01 0.135E+01 0.541E-03 0.176E-04 -.102E-01
0.368E+01 0.813E+02 -.256E+04 -.349E+01 -.817E+02 0.256E+04 -.189E+00 0.333E+00 0.990E+00 0.654E-03 -.379E-03 -.970E-02
0.598E+02 0.177E+02 -.244E+04 -.599E+02 -.178E+02 0.243E+04 0.386E-01 0.111E+00 0.218E+01 0.298E-03 0.246E-03 -.891E-02
-.328E+02 0.533E+02 -.260E+04 0.328E+02 -.534E+02 0.260E+04 -.906E-02 0.995E-02 0.691E+00 0.197E-03 -.323E-03 -.981E-02
0.109E+02 -.858E+02 -.253E+04 -.108E+02 0.862E+02 0.253E+04 -.189E+00 -.357E+00 0.827E+00 0.231E-03 0.547E-03 -.999E-02
0.498E+01 -.212E+02 -.263E+04 -.499E+01 0.212E+02 0.263E+04 0.813E-02 -.195E-02 0.930E+00 -.151E-03 0.222E-03 -.995E-02
0.432E+02 -.492E+02 -.259E+04 -.433E+02 0.495E+02 0.259E+04 0.135E+00 -.232E+00 0.754E+00 -.493E-04 0.766E-03 -.963E-02
0.117E+01 0.121E+02 -.263E+04 -.118E+01 -.121E+02 0.263E+04 0.194E-02 0.242E-01 0.950E+00 0.277E-03 0.552E-04 -.954E-02
0.339E+02 0.427E+02 -.260E+04 -.341E+02 -.431E+02 0.260E+04 0.187E+00 0.353E+00 0.121E+01 -.144E-03 -.481E-03 -.975E-02
0.384E+02 0.653E+01 -.260E+04 -.387E+02 -.651E+01 0.260E+04 0.369E+00 -.179E-01 0.107E+01 -.495E-03 0.265E-03 -.956E-02
-.577E+01 0.163E+02 -.263E+04 0.575E+01 -.163E+02 0.263E+04 0.200E-01 0.460E-02 0.972E+00 -.711E-03 -.447E-03 -.990E-02
-.536E+02 0.988E+01 -.258E+04 0.536E+02 -.986E+01 0.258E+04 -.327E-01 -.129E-01 0.827E+00 -.357E-03 0.130E-03 -.967E-02
-.545E+01 0.377E+01 -.263E+04 0.545E+01 -.384E+01 0.263E+04 0.433E-02 0.692E-01 0.986E+00 0.101E-03 -.596E-03 -.957E-02
-.456E+02 -.571E+02 -.258E+04 0.456E+02 0.571E+02 0.258E+04 0.239E-01 0.602E-01 0.520E+00 0.194E-03 0.979E-04 -.974E-02
-.626E+00 -.311E+02 -.262E+04 0.660E+00 0.311E+02 0.262E+04 -.337E-01 0.342E-01 0.967E+00 -.230E-03 -.413E-03 -.999E-02
-.988E+01 -.205E+02 -.263E+04 0.984E+01 0.205E+02 0.262E+04 0.370E-01 0.218E-02 0.978E+00 -.374E-03 0.282E-03 -.943E-02
-.497E+02 0.870E+02 -.286E+03 0.534E+02 -.927E+02 0.286E+03 -.401E+01 0.658E+01 0.161E+00 0.568E-04 -.474E-04 0.941E-03
-.500E+02 -.645E+02 -.262E+03 0.532E+02 0.687E+02 0.259E+03 -.371E+01 -.517E+01 0.314E+01 0.595E-04 0.486E-04 0.888E-03
-.314E+02 -.470E+00 -.317E+03 0.379E+02 0.860E+00 0.318E+03 -.658E+01 -.476E+00 -.179E+01 0.155E-03 0.114E-04 0.962E-03
0.556E+02 -.778E+02 -.327E+03 -.596E+02 0.852E+02 0.329E+03 0.378E+01 -.729E+01 -.175E+01 -.866E-04 0.168E-03 0.964E-03
-.663E+01 0.231E+02 -.172E+04 -.249E+02 -.165E+02 0.174E+04 0.326E+02 -.647E+01 -.161E+02 0.299E-03 0.301E-04 0.590E-02
0.144E+03 0.654E+02 -.187E+04 -.160E+03 -.103E+03 0.186E+04 0.155E+02 0.376E+02 0.590E+01 -.638E-04 -.128E-03 0.604E-02
-.305E+03 0.220E+02 -.140E+04 0.349E+03 -.210E+02 0.139E+04 -.452E+02 -.143E+01 0.145E+02 0.102E-03 -.207E-04 0.576E-02
0.137E+03 -.254E+03 -.139E+04 -.159E+03 0.301E+03 0.140E+04 0.213E+02 -.459E+02 -.104E+02 -.590E-06 0.655E-04 0.587E-02
0.870E+02 0.215E+03 -.145E+04 -.901E+02 -.220E+03 0.145E+04 0.563E+01 0.450E+01 -.264E+01 0.104E-03 -.460E-04 0.580E-02
-----------------------------------------------------------------------------------------------
-.191E+02 0.179E+02 0.118E+02 0.853E-13 -.853E-13 -.352E-10 0.191E+02 -.179E+02 -.105E+02 0.622E-03 0.325E-04 -.132E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08734 6.40237 29.02914 -0.003778 0.004965 0.069237
9.70208 8.80158 29.02896 -0.000434 -0.003433 0.064351
8.31691 6.40230 29.02954 0.004165 0.007371 0.068224
6.93028 8.80235 29.02598 -0.003967 0.004737 0.052442
12.47259 4.00068 29.02940 0.011871 0.003701 0.097751
11.08537 1.59987 29.02542 0.018751 0.016503 0.069920
9.70194 4.00102 29.02608 0.002624 -0.005028 0.059238
2.77166 1.60063 29.02919 0.004555 0.013846 0.088490
15.24543 8.80465 29.02649 -0.001614 -0.013514 0.067508
13.85933 6.40357 29.02957 -0.001476 -0.013951 0.099837
12.47402 8.80249 29.02620 0.002797 0.002795 0.065456
5.54480 6.40321 29.03006 -0.003179 -0.006572 0.090601
8.31844 1.59993 29.02571 -0.012661 0.010514 0.066139
6.93184 4.00104 29.02990 -0.011285 0.004663 0.085712
5.54585 1.60008 29.02952 -0.013605 0.009045 0.094118
4.15855 4.00148 29.02689 -0.007550 0.000621 0.097635
12.47326 7.19861 2.28205 0.016139 0.006601 -0.196834
11.08981 4.80216 2.28119 0.002720 -0.021804 -0.201229
9.70246 7.20061 2.28763 0.004849 0.000643 -0.200747
2.77831 4.79606 2.29532 -0.035692 0.030720 -0.237095
11.08593 9.60134 2.28139 0.013294 0.001437 -0.197840
4.15624 2.40633 2.29297 0.018418 -0.050388 -0.230710
2.77507 0.00062 2.28009 -0.007607 0.003420 -0.200828
1.39711 2.40577 2.28831 -0.030588 -0.019268 -0.220295
8.31702 4.80287 2.28045 -0.007566 -0.028483 -0.195109
6.93209 7.20111 2.28113 -0.016446 -0.003987 -0.182852
5.53822 4.79728 2.29097 0.050898 0.019806 -0.233819
4.15846 7.19228 2.28497 0.002844 0.025890 -0.205841
9.70463 2.39747 2.28110 -0.002721 0.033671 -0.187588
8.31822 0.00167 2.28132 -0.020207 -0.018885 -0.199683
6.92290 2.40366 2.28407 0.022990 -0.006287 -0.210025
11.08781 0.00205 2.27994 0.027804 -0.015783 -0.202771
5.53577 3.19892 4.53761 0.025895 -0.009970 0.148542
4.16112 5.58858 4.54438 0.008717 0.030751 0.153069
2.78577 3.20216 4.55093 -0.022114 -0.020624 0.154767
12.47491 5.59675 4.52722 -0.016148 0.007600 0.126624
6.93653 0.79726 4.52098 0.006078 -0.004072 0.088611
11.09307 7.99716 4.52430 0.003091 0.003815 0.096129
4.16031 0.79242 4.52477 -0.002080 -0.017731 0.117154
13.86522 7.99732 4.52031 0.002184 0.007147 0.082465
9.70392 5.59270 4.52773 -0.005149 -0.005432 0.102451
8.32198 3.18980 4.51572 -0.009143 0.006041 0.082744
6.93442 5.59912 4.52218 0.019313 0.008811 0.104680
11.09281 3.19328 4.52080 -0.009950 -0.000724 0.095101
8.31601 7.99686 4.52588 -0.008501 -0.001960 0.095238
1.38676 0.79799 4.51979 -0.001874 -0.011175 0.091437
5.54282 7.99990 4.51848 0.003597 0.002331 0.074334
9.70488 0.79532 4.53076 0.001658 -0.003519 0.079172
6.95790 3.98745 6.78437 -0.002034 -0.026652 -0.077226
5.55720 1.56696 6.81152 0.001332 -0.013217 0.015875
4.16261 3.98075 6.86736 -0.042504 0.012724 0.092878
8.32432 1.58548 6.83111 -0.004285 -0.011860 0.023680
5.55978 6.40613 6.81155 -0.019845 0.021129 0.014457
15.24994 8.79186 6.82348 -0.001198 -0.003989 0.020500
13.85338 6.40331 6.81751 0.002464 0.004478 0.020765
12.47967 8.78774 6.82033 -0.000106 0.003983 0.020669
2.76845 1.56818 6.81337 -0.002214 -0.000364 0.025188
12.45795 3.99079 6.81683 -0.006698 -0.001290 0.018473
11.08979 1.58713 6.82328 0.002051 0.002582 0.025224
9.70898 3.98848 6.82548 0.019632 0.002858 0.024246
9.70605 8.78263 6.82155 -0.003873 0.000293 0.014931
8.32393 6.39033 6.83622 0.006378 0.010869 0.037159
6.93429 8.78808 6.81973 -0.000178 -0.000449 0.016839
11.08814 6.39081 6.82411 -0.000604 -0.002072 0.014017
7.22617 3.36598 9.61551 -0.305864 0.818122 -0.216345
7.24297 4.93031 9.18774 -0.543118 -0.959375 0.408573
5.16539 4.13856 9.38532 -0.094083 -0.084544 -0.266362
3.77653 4.89381 9.32738 -0.215446 0.181466 0.018282
6.69131 4.20789 9.64611 1.057154 0.095284 -0.268944
4.19324 4.03897 9.12108 -0.132656 -0.116628 0.015744
8.46490 4.52195 11.74919 -1.259471 -0.504768 0.708410
6.47244 5.74597 12.47575 -0.969397 0.976127 0.353073
7.05240 4.47150 12.19763 2.494647 -0.389565 -0.686018
-----------------------------------------------------------------------------------
total drift: -0.000044 0.000408 -0.014864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3844011503 eV
energy without entropy= -455.3856947790 energy(sigma->0) = -455.38483236
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.201 7.789
2 0.375 0.213 7.202 7.789
3 0.375 0.213 7.201 7.789
4 0.375 0.212 7.202 7.789
5 0.374 0.212 7.202 7.788
6 0.375 0.212 7.204 7.790
7 0.374 0.212 7.202 7.789
8 0.374 0.212 7.202 7.789
9 0.375 0.212 7.204 7.790
10 0.374 0.212 7.202 7.788
11 0.374 0.212 7.202 7.789
12 0.374 0.212 7.202 7.789
13 0.375 0.212 7.204 7.790
14 0.374 0.212 7.202 7.789
15 0.374 0.212 7.202 7.788
16 0.375 0.211 7.203 7.789
17 0.366 0.274 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 7.198 7.838
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 0.366 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.274 7.195 7.835
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.366 0.273 7.196 7.835
33 0.367 0.277 7.198 7.842
34 0.367 0.276 7.198 7.840
35 0.367 0.277 7.195 7.840
36 0.366 0.275 7.199 7.841
37 0.366 0.275 7.199 7.841
38 0.366 0.275 7.199 7.839
39 0.366 0.275 7.199 7.841
40 0.367 0.275 7.200 7.841
41 0.366 0.274 7.199 7.839
42 0.367 0.276 7.198 7.841
43 0.367 0.275 7.199 7.841
44 0.367 0.275 7.199 7.841
45 0.366 0.274 7.200 7.840
46 0.367 0.275 7.198 7.840
47 0.367 0.275 7.200 7.841
48 0.366 0.275 7.200 7.842
49 0.375 0.224 7.215 7.814
50 0.375 0.214 7.211 7.801
51 0.356 0.239 7.168 7.763
52 0.376 0.216 7.205 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 0.377 0.217 7.200 7.794
57 0.374 0.213 7.209 7.796
58 0.375 0.214 7.209 7.798
59 0.376 0.215 7.202 7.793
60 0.376 0.218 7.202 7.796
61 0.377 0.216 7.201 7.793
62 0.377 0.218 7.204 7.799
63 0.376 0.217 7.200 7.793
64 0.377 0.216 7.201 7.793
65 1.132 0.587 0.331 2.051
66 1.100 0.577 0.315 1.991
67 1.136 0.760 0.340 2.236
68 1.178 0.632 0.354 2.165
69 0.147 0.641 0.000 0.787
70 0.147 0.640 0.000 0.787
71 0.155 0.620 0.000 0.775
72 0.155 0.626 0.000 0.781
73 0.521 0.698 0.108 1.327
--------------------------------------------------
tot 29.37 21.44 462.28 513.09
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 -0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 0.000 -0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 0.000
66 -0.000 0.000 -0.000 -0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 0.000 0.000 0.000 0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6183.179
User time (sec): 4818.701
System time (sec): 1364.478
Elapsed time (sec): 6194.467
Maximum memory used (kb): 218696.
Average memory used (kb): N/A
Minor page faults: 180436
Major page faults: 0
Voluntary context switches: 3462