iterations/neb1_max1_image03_iter11_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 09:30:44
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.665 0.666 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.80
18 2.80
2 0.415 0.916 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.79 21 2.80
19 2.80
3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.80
4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.80
23 2.80
5 0.915 0.416 1.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.915 0.166 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.79
24 2.81
7 0.665 0.416 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.165 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.79
22 2.80
9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 30 2.80 32 2.80
28 2.80
10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.81
11 0.665 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.165 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.80
31 2.80
14 0.415 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.415 0.166 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.165 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.80
17 0.749 0.749 0.079- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.78 10 2.79 1 2.79 11 2.80
18 0.749 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 25 2.77 18 2.77 26 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.999 0.499 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.81
21 0.499 0.999 0.079- 37 2.77 38 2.77 39 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 23 2.77 21 2.78
35 2.78 16 2.80 8 2.80 15 2.81
23 0.249 0.999 0.079- 45 2.76 46 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.79 2 2.79 4 2.80
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.79 5 2.80 6 2.81
25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 29 2.77 26 2.77 31 2.77
27 2.78 14 2.79 3 2.79 7 2.79
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.80
27 0.248 0.499 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 34 2.77 33 2.77 25 2.78
26 2.78 16 2.79 14 2.80 12 2.80
28 0.999 0.749 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.749 0.249 0.079- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.80 7 2.80
30 0.749 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.78
28 2.78 13 2.79 9 2.80 11 2.80
31 0.498 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.79 14 2.80 13 2.80
32 0.999 0.999 0.078- 47 2.75 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.79 9 2.80
33 0.331 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.77 31 2.78 37 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 36 2.77 43 2.78 40 2.78 28 2.78
53 2.78 47 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 57 2.79 24 2.79 51 2.80
36 0.832 0.582 0.156- 20 2.76 18 2.77 41 2.77 17 2.77 38 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 30 2.76 31 2.76 21 2.77 42 2.77 40 2.77 48 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 22 2.76 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.583 0.581 0.156- 18 2.76 19 2.77 25 2.77 36 2.77 43 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.80
42 0.583 0.331 0.156- 29 2.75 31 2.75 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.76 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 23 2.76 26 2.77 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.082 0.083 0.156- 24 2.76 44 2.76 23 2.77 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77
35 2.78 57 2.80 63 2.80 59 2.81
47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.77 32 2.77 44 2.77 30 2.77 40 2.77 46 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 43 2.77 52 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80
33 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 35 2.80 49 2.80
53 2.81 34 2.84 33 2.84
52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 36 2.79 58 2.79 40 2.79 53 2.80
34 2.80
56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 37 2.81
40 2.81
57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.80
58 0.914 0.415 0.236- 60 2.75 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.916 0.165 0.236- 58 2.76 54 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.75 49 2.77 59 2.77 64 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.81
61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 39 2.80 38 2.80
45 2.81
62 0.416 0.665 0.236- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.499 0.359 0.323- 69 0.99 66 1.57 67 2.41 49 2.73
66 0.411 0.521 0.316- 69 1.00 65 1.57 67 2.32 49 2.65
67 0.252 0.444 0.322- 70 1.00 68 1.58 66 2.32 65 2.41 51 2.71
68 0.088 0.541 0.320- 70 0.98 67 1.58 51 2.67
69 0.406 0.441 0.330- 65 0.99 66 1.00
70 0.163 0.443 0.316- 68 0.98 67 1.00
71 0.552 0.457 0.405-
72 0.296 0.587 0.421-
73 0.421 0.455 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665060780 0.665770000 0.999739750
0.415231910 0.915602560 0.999682910
0.415211110 0.665800430 0.999700240
0.165109370 0.915809490 0.999551590
0.915192680 0.415655680 0.999944740
0.915095870 0.165769910 0.999694620
0.665264950 0.415620540 0.999627020
0.165154630 0.165806600 0.999988060
0.914978410 0.915889080 0.999563680
0.915031540 0.665746110 0.999788730
0.665154810 0.915679760 0.999625870
0.165076750 0.665798170 0.999681640
0.665343660 0.165566990 0.999665170
0.415242070 0.415591940 0.999685830
0.415197120 0.165584900 0.999895790
0.165111190 0.415608440 0.999909460
0.748649110 0.748755300 0.078626540
0.748742300 0.498989350 0.078637330
0.498702510 0.748883150 0.078722470
0.999083080 0.498681140 0.079092880
0.498534260 0.998853240 0.078650130
0.248433600 0.249390710 0.079202240
0.248782630 0.999077190 0.078574970
0.999256210 0.249457910 0.079025280
0.498705870 0.498926420 0.078417920
0.248631610 0.749084820 0.078418750
0.248469280 0.498795400 0.078706660
0.998727670 0.748584740 0.078501680
0.748882490 0.248898740 0.078603940
0.748534820 0.999129720 0.078571810
0.498082060 0.249104140 0.078640230
0.998520730 0.999395240 0.078440570
0.330975570 0.332332470 0.156706010
0.082395730 0.581715000 0.156684760
0.083103410 0.332841450 0.157707540
0.832065090 0.581901850 0.156390430
0.582264560 0.082205070 0.156168690
0.582459270 0.831952220 0.156226300
0.332269820 0.081605970 0.156423860
0.832318200 0.832348630 0.155946820
0.582570570 0.581485150 0.156222880
0.582930160 0.331280850 0.155744760
0.332280520 0.582643820 0.155743260
0.832955220 0.331599680 0.156168670
0.331928200 0.832293420 0.156092930
0.082068320 0.082506180 0.156188570
0.081490640 0.832955700 0.155661110
0.832335610 0.082165480 0.156325600
0.416949960 0.414755340 0.233243400
0.417052500 0.162928180 0.235287590
0.164198970 0.415205600 0.237602800
0.666250660 0.164473030 0.235678240
0.165430790 0.667593860 0.234405850
0.915591090 0.915407420 0.235376020
0.913547030 0.666967790 0.235112370
0.665866780 0.914865080 0.235419440
0.166026440 0.163082980 0.235688780
0.913741370 0.415132700 0.235666520
0.915754690 0.164751250 0.235578000
0.666275910 0.414806330 0.235381910
0.416097640 0.914386460 0.235503540
0.416266310 0.665397780 0.235517550
0.165905010 0.915018770 0.235269640
0.665393890 0.665095430 0.235565650
0.498734500 0.359207020 0.323075910
0.411456660 0.520505560 0.315603520
0.251903210 0.444326360 0.321817410
0.088395160 0.540715620 0.319570940
0.406434580 0.440950140 0.329502890
0.163102810 0.443295520 0.316023580
0.551648460 0.456660030 0.404705270
0.295693390 0.586525510 0.421308060
0.420840420 0.455124870 0.412895810
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66506078 0.66577000 0.99973975
0.41523191 0.91560256 0.99968291
0.41521111 0.66580043 0.99970024
0.16510937 0.91580949 0.99955159
0.91519268 0.41565568 0.99994474
0.91509587 0.16576991 0.99969462
0.66526495 0.41562054 0.99962702
0.16515463 0.16580660 0.99998806
0.91497841 0.91588908 0.99956368
0.91503154 0.66574611 0.99978873
0.66515481 0.91567976 0.99962587
0.16507675 0.66579817 0.99968164
0.66534366 0.16556699 0.99966517
0.41524207 0.41559194 0.99968583
0.41519712 0.16558490 0.99989579
0.16511119 0.41560844 0.99990946
0.74864911 0.74875530 0.07862654
0.74874230 0.49898935 0.07863733
0.49870251 0.74888315 0.07872247
0.99908308 0.49868114 0.07909288
0.49853426 0.99885324 0.07865013
0.24843360 0.24939071 0.07920224
0.24878263 0.99907719 0.07857497
0.99925621 0.24945791 0.07902528
0.49870587 0.49892642 0.07841792
0.24863161 0.74908482 0.07841875
0.24846928 0.49879540 0.07870666
0.99872767 0.74858474 0.07850168
0.74888249 0.24889874 0.07860394
0.74853482 0.99912972 0.07857181
0.49808206 0.24910414 0.07864023
0.99852073 0.99939524 0.07844057
0.33097557 0.33233247 0.15670601
0.08239573 0.58171500 0.15668476
0.08310341 0.33284145 0.15770754
0.83206509 0.58190185 0.15639043
0.58226456 0.08220507 0.15616869
0.58245927 0.83195222 0.15622630
0.33226982 0.08160597 0.15642386
0.83231820 0.83234863 0.15594682
0.58257057 0.58148515 0.15622288
0.58293016 0.33128085 0.15574476
0.33228052 0.58264382 0.15574326
0.83295522 0.33159968 0.15616867
0.33192820 0.83229342 0.15609293
0.08206832 0.08250618 0.15618857
0.08149064 0.83295570 0.15566111
0.83233561 0.08216548 0.15632560
0.41694996 0.41475534 0.23324340
0.41705250 0.16292818 0.23528759
0.16419897 0.41520560 0.23760280
0.66625066 0.16447303 0.23567824
0.16543079 0.66759386 0.23440585
0.91559109 0.91540742 0.23537602
0.91354703 0.66696779 0.23511237
0.66586678 0.91486508 0.23541944
0.16602644 0.16308298 0.23568878
0.91374137 0.41513270 0.23566652
0.91575469 0.16475125 0.23557800
0.66627591 0.41480633 0.23538191
0.41609764 0.91438646 0.23550354
0.41626631 0.66539778 0.23551755
0.16590501 0.91501877 0.23526964
0.66539389 0.66509543 0.23556565
0.49873450 0.35920702 0.32307591
0.41145666 0.52050556 0.31560352
0.25190321 0.44432636 0.32181741
0.08839516 0.54071562 0.31957094
0.40643458 0.44095014 0.32950289
0.16310281 0.44329552 0.31602358
0.55164846 0.45666003 0.40470527
0.29569339 0.58652551 0.42130806
0.42084042 0.45512487 0.41289581
position of ions in cartesian coordinates (Angst):
11.06412485 6.39241524 29.04484947
9.67923146 8.79119179 29.04319813
8.29423527 6.39270742 29.04370161
6.90729502 8.79317864 29.03938297
12.45081598 3.99093336 29.05080492
11.06451342 1.59164591 29.04353833
9.67969747 3.99059596 29.04157439
2.75019341 1.59199819 29.05206347
15.22145915 8.79394283 29.03973421
13.83539319 6.39218586 29.04627246
12.45052957 8.79193303 29.04154098
5.52100816 6.39268572 29.04316123
8.29441081 1.58969757 29.04268274
6.90756031 3.99032136 29.04328296
5.52116046 1.58986953 29.04938281
4.13447577 3.99047979 29.04977995
12.45088514 7.18920166 2.28429051
11.06735331 4.79106467 2.28460398
9.68046095 7.19042922 2.28707750
13.84114791 4.78810538 2.29783881
11.06429224 9.59052627 2.28497585
4.13684333 2.39453411 2.30101598
8.29656239 9.59267654 2.28279227
12.46151091 2.39517934 2.29587486
8.29487561 4.79046045 2.27822959
6.90906789 7.19236556 2.27825370
5.51980130 4.78920245 2.28661818
15.22253559 7.18756403 2.28066302
9.68254283 2.38981044 2.28363392
13.83755606 9.59318090 2.28270047
6.90308221 2.39178260 2.28468823
16.61059669 9.59573030 2.27888763
5.51176137 3.19090248 4.55268731
4.13822113 5.58535806 4.55206994
2.76644907 3.19578947 4.58178417
12.45076602 5.58715210 4.54351895
6.91120853 0.78929502 4.53707687
11.06955298 7.98801996 4.53875058
4.13622081 0.78354273 4.54449017
13.84191139 7.99182611 4.53063101
9.68233532 5.58315114 4.53865122
8.29932706 3.18080532 4.52476068
6.91381763 5.59427615 4.52471710
11.07309728 3.18386657 4.53707629
8.29383154 7.99129601 4.53487586
1.36725211 0.79218613 4.53765443
5.52092671 7.99765491 4.52233044
9.68350174 0.78891489 4.54163548
6.92185786 3.98228871 6.77628297
5.52700348 1.56436094 6.83567162
4.12212895 3.98661190 6.90293405
8.29840232 1.57919387 6.84702094
5.53488768 6.40992710 6.81005494
15.22558182 8.78931815 6.83824072
13.82570690 6.40391587 6.83058105
12.45390697 8.78411085 6.83950218
2.74476083 1.56584726 6.84732715
12.43182633 3.98591195 6.84668045
11.06617080 1.58186521 6.84410873
9.68639235 3.98277830 6.83841184
9.68208833 8.77951536 6.84194549
8.30370210 6.38884136 6.84235251
6.91173289 8.78558651 6.83515013
11.06407856 6.38593833 6.84374993
7.52066554 3.44893947 9.38613391
7.44717524 4.99765336 9.16904297
5.25592655 4.26621595 9.34957146
3.97745821 5.19170099 9.28430609
6.95048446 4.23379905 9.57285318
4.26569100 4.25631831 9.18124673
8.64754319 4.38463814 11.75766358
6.52969774 5.63154634 12.24001465
7.18877747 4.36989825 11.99561851
--------------------------------------------------------------------------------------------------------
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 4717 (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) : 0.4214591E+04 (-0.2538119E+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 267,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14400.521484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64128171
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400391.72284951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43716998
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00038376
eigenvalues EBANDS = 2461.00144408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4214.59149775 eV
energy without entropy = 4214.59111399 energy(sigma->0) = 4214.59136983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4320474E+04 (-0.3924582E+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 267,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14400.521484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64128171
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400391.72284951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43716998
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00330011
eigenvalues EBANDS = -1859.47575656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.88278655 eV
energy without entropy = -105.88608665 energy(sigma->0) = -105.88388658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3213514E+03 (-0.3005121E+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 267,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14400.521484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64128171
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400391.72284951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43716998
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01473999
eigenvalues EBANDS = -2180.83860684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.23419694 eV
energy without entropy = -427.24893693 energy(sigma->0) = -427.23911027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8505557E+01 (-0.8402769E+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 267,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14400.521484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64128171
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400391.72284951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43716998
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01439826
eigenvalues EBANDS = -2189.34382166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.73975349 eV
energy without entropy = -435.75415175 energy(sigma->0) = -435.74455291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2885975E+00 (-0.2878327E+00)
number of electron 674.0000007 magnetization 69.8768585
augmentation part 188.3440487 magnetization 53.6274101
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14400.521484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99403E+01 rms(broyden)= 0.99399E+01
rms(prec ) = 0.10016E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64128171
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400391.72284951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43716998
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01446566
eigenvalues EBANDS = -2189.63248656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.02835099 eV
energy without entropy = -436.04281665 energy(sigma->0) = -436.03317287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4728544E+02 (-0.1085318E+02)
number of electron 674.0000008 magnetization 67.2141770
augmentation part 199.6539248 magnetization 50.4759353
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.822949 electrons x Angstroem
Tr[quadrupol] -14387.514369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019813 eV
added-field ion interaction 41.686819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72818E+01 rms(broyden)= 0.72809E+01
rms(prec ) = 0.78015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8773
0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.31920862
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399529.67105902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14122389
PAW double counting = 52061.95402797 -50353.90223737
entropy T*S EENTRO = 0.01442793
eigenvalues EBANDS = -2960.98064736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.74291131 eV
energy without entropy = -388.75733924 energy(sigma->0) = -388.74772062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11326
total energy-change (2. order) :-0.4006069E+03 (-0.4132673E+02)
number of electron 674.0000007 magnetization 65.7131523
augmentation part 181.5027525 magnetization 46.6300297
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.653127 electrons x Angstroem
Tr[quadrupol] -14392.053517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.294971 eV
added-field ion interaction -475.970597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14500E+02 rms(broyden)= 0.14499E+02
rms(prec ) = 0.19600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5988
1.0416 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 876.38663434
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400476.89760023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.59337743
PAW double counting = 55855.68955133 -54179.14080912
entropy T*S EENTRO = -0.01107696
eigenvalues EBANDS = -1854.35201680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -789.34979599 eV
energy without entropy = -789.33871903 energy(sigma->0) = -789.34610367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10051
total energy-change (2. order) : 0.2922949E+03 (-0.1175147E+02)
number of electron 674.0000008 magnetization 62.7539354
augmentation part 195.9150109 magnetization 50.7715951
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.449533 electrons x Angstroem
Tr[quadrupol] -14406.722690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.175540 eV
added-field ion interaction 131.390657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89952E+01 rms(broyden)= 0.89949E+01
rms(prec ) = 0.10261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6312
1.4000 0.3450 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.86732015
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400164.85104388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.26008863
PAW double counting = 57719.29865204 -56066.58125431
entropy T*S EENTRO = -0.00108192
eigenvalues EBANDS = -2458.42967526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.05485052 eV
energy without entropy = -497.05376860 energy(sigma->0) = -497.05448988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) : 0.9569309E+02 (-0.6971056E+01)
number of electron 674.0000008 magnetization 60.2911755
augmentation part 201.2326004 magnetization 48.2905901
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.184699 electrons x Angstroem
Tr[quadrupol] -14379.442301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000998 eV
added-field ion interaction 10.458161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51577E+01 rms(broyden)= 0.51575E+01
rms(prec ) = 0.65836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
1.7711 0.5712 0.3891 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.10936505
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399477.04768900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.44220913
PAW double counting = 60623.27314398 -59002.40188797
entropy T*S EENTRO = 0.01248738
eigenvalues EBANDS = -2903.13153482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.36176221 eV
energy without entropy = -401.37424959 energy(sigma->0) = -401.36592467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.4718680E+01 (-0.4246817E+01)
number of electron 674.0000008 magnetization 58.7486477
augmentation part 200.3785742 magnetization 43.6822727
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.932642 electrons x Angstroem
Tr[quadrupol] -14398.858372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.109273 eV
added-field ion interaction -86.366214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47749E+01 rms(broyden)= 0.47747E+01
rms(prec ) = 0.66238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6801
1.9256 0.6209 0.1238 0.3651 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1267.17671610
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399969.58364209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35622990
PAW double counting = 61381.57167081 -59756.19704617
entropy T*S EENTRO = -0.02990679
eigenvalues EBANDS = -2316.31924761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.64308183 eV
energy without entropy = -396.61317504 energy(sigma->0) = -396.63311290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) : 0.1554202E+02 (-0.2112425E+01)
number of electron 674.0000008 magnetization 57.1155673
augmentation part 199.8547179 magnetization 41.1617965
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.539179 electrons x Angstroem
Tr[quadrupol] -14412.913705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008505 eV
added-field ion interaction -19.268764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39941E+01 rms(broyden)= 0.39938E+01
rms(prec ) = 0.50479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6665
2.1781 0.6760 0.4022 0.4022 0.1255 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.37493331
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400229.25408047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.66744285
PAW double counting = 61859.83957669 -60235.77855215
entropy T*S EENTRO = -0.01121473
eigenvalues EBANDS = -2109.32131205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.10106252 eV
energy without entropy = -381.08984779 energy(sigma->0) = -381.09732428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) : 0.6081343E+01 (-0.7714670E+00)
number of electron 674.0000008 magnetization 56.0400559
augmentation part 200.7262562 magnetization 40.4424100
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.442846 electrons x Angstroem
Tr[quadrupol] -14403.093955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005737 eV
added-field ion interaction 17.147378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25340E+01 rms(broyden)= 0.25330E+01
rms(prec ) = 0.31366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
2.0840 0.6340 0.6340 0.3731 0.3731 0.1249 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.79384331
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400007.50770601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.55664508
PAW double counting = 62512.60891544 -60896.83310211
entropy T*S EENTRO = -0.00860689
eigenvalues EBANDS = -2350.01185242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.01971959 eV
energy without entropy = -375.01111269 energy(sigma->0) = -375.01685062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) : 0.2054832E+00 (-0.2774922E+00)
number of electron 674.0000008 magnetization 55.3940256
augmentation part 200.9509631 magnetization 39.3657433
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.647778 electrons x Angstroem
Tr[quadrupol] -14398.520103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012276 eV
added-field ion interaction 21.217072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21185E+01 rms(broyden)= 0.21185E+01
rms(prec ) = 0.26705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5943
2.0851 0.5856 0.5856 0.4001 0.4001 0.1250 0.3513 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.85699819
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399910.95247266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.23477680
PAW double counting = 62220.04617688 -60601.64910050
entropy T*S EENTRO = -0.00292578
eigenvalues EBANDS = -2452.72983330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.81423635 eV
energy without entropy = -374.81131057 energy(sigma->0) = -374.81326109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) : 0.2342546E+00 (-0.1096744E+00)
number of electron 674.0000008 magnetization 53.8243255
augmentation part 200.9732528 magnetization 37.9404778
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.695510 electrons x Angstroem
Tr[quadrupol] -14396.034685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014152 eV
added-field ion interaction 26.930778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13895E+01 rms(broyden)= 0.13894E+01
rms(prec ) = 0.16143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
2.1190 0.8228 0.8228 0.5733 0.3865 0.3865 0.1250 0.2408 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.56882881
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399856.19795180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.47871214
PAW double counting = 62192.55947034 -60573.89793030
entropy T*S EENTRO = -0.01310755
eigenvalues EBANDS = -2511.46014738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.57998171 eV
energy without entropy = -374.56687416 energy(sigma->0) = -374.57561253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10505
total energy-change (2. order) :-0.4603234E+01 (-0.1300034E+00)
number of electron 674.0000008 magnetization 51.5108913
augmentation part 201.1109717 magnetization 35.6974061
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.783978 electrons x Angstroem
Tr[quadrupol] -14390.281934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017981 eV
added-field ion interaction 28.017238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13323E+01 rms(broyden)= 0.13322E+01
rms(prec ) = 0.15248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6339
2.0421 0.9781 0.9781 0.5234 0.5234 0.3644 0.3644 0.1250 0.2290 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.65145918
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399755.18953798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.76838634
PAW double counting = 62242.10774868 -60624.18317748
entropy T*S EENTRO = -0.00839578
eigenvalues EBANDS = -2613.71184311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.18321613 eV
energy without entropy = -379.17482035 energy(sigma->0) = -379.18041754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.5779906E+01 (-0.1432193E+00)
number of electron 674.0000008 magnetization 49.4528058
augmentation part 200.8611932 magnetization 34.4708266
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.934257 electrons x Angstroem
Tr[quadrupol] -14389.764145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025535 eV
added-field ion interaction 58.475137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14786E+01 rms(broyden)= 0.14785E+01
rms(prec ) = 0.18136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6354
1.5340 1.5340 0.8921 0.7104 0.7104 0.3590 0.3590 0.1250 0.3291 0.2424
0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.10180415
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399751.57613044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.71720449
PAW double counting = 62172.93125385 -60553.25087275
entropy T*S EENTRO = -0.02302846
eigenvalues EBANDS = -2652.24549674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.96312188 eV
energy without entropy = -384.94009341 energy(sigma->0) = -384.95544572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10677
total energy-change (2. order) :-0.2846465E+01 (-0.1178210E+00)
number of electron 674.0000008 magnetization 47.3608318
augmentation part 200.4845444 magnetization 32.1029697
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.859694 electrons x Angstroem
Tr[quadrupol] -14391.305938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021622 eV
added-field ion interaction 40.983179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99505E+00 rms(broyden)= 0.99502E+00
rms(prec ) = 0.11898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6630
1.8417 1.8417 0.8049 0.6997 0.6997 0.5700 0.3561 0.3561 0.1250 0.2476
0.2229 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.61375957
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399806.88671772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.76480469
PAW double counting = 62049.26202921 -60427.06108863
entropy T*S EENTRO = -0.01170110
eigenvalues EBANDS = -2582.87281670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.80958665 eV
energy without entropy = -387.79788555 energy(sigma->0) = -387.80568628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.3534185E+01 (-0.7910135E-01)
number of electron 674.0000008 magnetization 44.4972480
augmentation part 200.3379814 magnetization 29.9203153
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.906889 electrons x Angstroem
Tr[quadrupol] -14392.708780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024061 eV
added-field ion interaction 59.467983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70496E+00 rms(broyden)= 0.70494E+00
rms(prec ) = 0.77861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6724
1.9749 1.9749 0.9131 0.6732 0.6732 0.6567 0.3725 0.3725 0.3453 0.1250
0.2465 0.2256 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.09612413
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399828.89720383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10612662
PAW double counting = 62023.51477186 -60400.75560118
entropy T*S EENTRO = -0.00993748
eigenvalues EBANDS = -2580.78019580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.34377166 eV
energy without entropy = -391.33383418 energy(sigma->0) = -391.34045917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10980
total energy-change (2. order) :-0.3510832E+01 (-0.7549375E-01)
number of electron 674.0000008 magnetization 40.4920411
augmentation part 200.4093561 magnetization 26.7837177
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.996323 electrons x Angstroem
Tr[quadrupol] -14392.333935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029041 eV
added-field ion interaction 71.277822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64626E+00 rms(broyden)= 0.64625E+00
rms(prec ) = 0.71863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7183
2.1619 2.1619 0.9324 0.9324 0.7373 0.7373 0.5523 0.3663 0.3663 0.1250
0.3232 0.2439 0.2262 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.90098328
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399807.50810386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.59202244
PAW double counting = 62042.03958332 -60420.09048134
entropy T*S EENTRO = -0.01336464
eigenvalues EBANDS = -2614.15738666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.85460344 eV
energy without entropy = -394.84123880 energy(sigma->0) = -394.85014856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11789
total energy-change (2. order) :-0.3783695E+01 (-0.1341524E+00)
number of electron 674.0000008 magnetization 36.8036360
augmentation part 200.5042601 magnetization 24.5332071
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.048337 electrons x Angstroem
Tr[quadrupol] -14391.673483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032152 eV
added-field ion interaction 71.871098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68662E+00 rms(broyden)= 0.68661E+00
rms(prec ) = 0.76959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
2.6125 2.1038 1.1166 1.1166 0.7228 0.7228 0.4714 0.4714 0.3634 0.3634
0.1250 0.3156 0.2415 0.2236 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.49114846
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399786.29435901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.09287198
PAW double counting = 62009.11314013 -60387.69252332
entropy T*S EENTRO = -0.01598193
eigenvalues EBANDS = -2636.71473861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.63829829 eV
energy without entropy = -398.62231636 energy(sigma->0) = -398.63297098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11701
total energy-change (2. order) :-0.3016379E+01 (-0.1121518E+00)
number of electron 674.0000008 magnetization 33.7623580
augmentation part 200.4560200 magnetization 22.8280808
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.024899 electrons x Angstroem
Tr[quadrupol] -14391.770389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030731 eV
added-field ion interaction 64.148436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65878E+00 rms(broyden)= 0.65877E+00
rms(prec ) = 0.73983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7808
3.1906 2.1081 1.2760 1.2760 0.6928 0.6928 0.5798 0.5798 0.3637 0.3637
0.1250 0.3419 0.1890 0.2244 0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.76990793
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399788.46534519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.08231214
PAW double counting = 61952.46654863 -60330.98887907
entropy T*S EENTRO = -0.01605077
eigenvalues EBANDS = -2627.88531454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.65467685 eV
energy without entropy = -401.63862608 energy(sigma->0) = -401.64932659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11566
total energy-change (2. order) :-0.2801933E+01 (-0.7671410E-01)
number of electron 674.0000008 magnetization 28.1283427
augmentation part 200.3330593 magnetization 18.2368796
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.915301 electrons x Angstroem
Tr[quadrupol] -14392.230834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024510 eV
added-field ion interaction 49.095880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67197E+00 rms(broyden)= 0.67197E+00
rms(prec ) = 0.78272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8699
4.6653 2.1610 1.4156 1.4156 0.6962 0.6962 0.6557 0.6557 0.3649 0.3649
0.4093 0.1250 0.2961 0.2465 0.2248 0.1888 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.72357237
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399803.37609878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.06622125
PAW double counting = 61889.37615433 -60267.56179526
entropy T*S EENTRO = -0.01649064
eigenvalues EBANDS = -2599.05031729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.45661000 eV
energy without entropy = -404.44011936 energy(sigma->0) = -404.45111312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12789
total energy-change (2. order) :-0.4221765E+01 (-0.1882966E+00)
number of electron 674.0000008 magnetization 25.0743848
augmentation part 200.1132537 magnetization 17.7128159
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.666676 electrons x Angstroem
Tr[quadrupol] -14394.234114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013003 eV
added-field ion interaction 33.770766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78673E+00 rms(broyden)= 0.78672E+00
rms(prec ) = 0.96595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8795
5.2495 2.2621 1.4512 1.4512 0.7013 0.7013 0.6652 0.6652 0.4460 0.3643
0.3643 0.1250 0.2817 0.2817 0.2321 0.2245 0.1886 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.40996569
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399841.84687642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.00084467
PAW double counting = 61768.38253991 -60145.97668248
entropy T*S EENTRO = -0.02550198
eigenvalues EBANDS = -2547.00480877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67837535 eV
energy without entropy = -408.65287338 energy(sigma->0) = -408.66987470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.1243228E+01 (-0.4862064E-01)
number of electron 674.0000008 magnetization 24.3257600
augmentation part 200.0246985 magnetization 18.3484177
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.567430 electrons x Angstroem
Tr[quadrupol] -14396.918175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009420 eV
added-field ion interaction 49.059456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71169E+00 rms(broyden)= 0.71168E+00
rms(prec ) = 0.86049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8340
5.2373 2.2588 1.4502 1.4502 0.7012 0.7012 0.6654 0.6654 0.4474 0.3643
0.3643 0.1250 0.2833 0.2833 0.2334 0.2245 0.1885 0.1785 0.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.70223850
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399871.19854881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.00730092
PAW double counting = 61694.16922288 -60071.44468710
entropy T*S EENTRO = -0.02096408
eigenvalues EBANDS = -2533.51830972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92160338 eV
energy without entropy = -409.90063930 energy(sigma->0) = -409.91461536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.3736073E+00 (-0.4862723E-02)
number of electron 674.0000008 magnetization 23.4321999
augmentation part 200.0110301 magnetization 17.7812089
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.554496 electrons x Angstroem
Tr[quadrupol] -14397.885876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008995 eV
added-field ion interaction 56.213285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67326E+00 rms(broyden)= 0.67326E+00
rms(prec ) = 0.80382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
5.2748 2.2597 1.4522 1.4522 0.6984 0.6984 0.6637 0.6637 0.4351 0.3645
0.3645 0.3099 0.3099 0.1250 0.2952 0.2684 0.2358 0.2245 0.1885 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.85649185
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399879.09476325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.65923661
PAW double counting = 61677.11141258 -60054.32900528
entropy T*S EENTRO = -0.02117297
eigenvalues EBANDS = -2532.85955428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29521071 eV
energy without entropy = -410.27403774 energy(sigma->0) = -410.28815305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10714
total energy-change (2. order) :-0.4901691E+00 (-0.4091553E-02)
number of electron 674.0000008 magnetization 22.8523181
augmentation part 199.9943523 magnetization 17.6546322
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.518904 electrons x Angstroem
Tr[quadrupol] -14398.431041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007877 eV
added-field ion interaction 57.249741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68783E+00 rms(broyden)= 0.68783E+00
rms(prec ) = 0.82247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
5.2556 2.2582 1.4508 1.4508 0.6993 0.6993 0.6640 0.6640 0.2477 0.3645
0.3645 0.4340 0.2948 0.2948 0.1250 0.2956 0.2652 0.2245 0.2357 0.1885
0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.89406578
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399887.19244654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23125357
PAW double counting = 61662.52682625 -60039.73336177
entropy T*S EENTRO = -0.01874475
eigenvalues EBANDS = -2525.87511640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78537985 eV
energy without entropy = -410.76663510 energy(sigma->0) = -410.77913160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10474
total energy-change (2. order) :-0.1446670E+00 (-0.1409963E-02)
number of electron 674.0000008 magnetization 23.2183407
augmentation part 199.9897740 magnetization 18.2926540
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.490473 electrons x Angstroem
Tr[quadrupol] -14398.705442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007038 eV
added-field ion interaction 55.576356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69927E+00 rms(broyden)= 0.69927E+00
rms(prec ) = 0.84140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8181
5.1636 2.2454 1.1681 1.4437 1.4437 0.7033 0.7033 0.6651 0.6651 0.4851
0.4851 0.3646 0.3646 0.4167 0.1250 0.2988 0.2614 0.2373 0.2246 0.1884
0.1866 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.22152055
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399891.49114941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12071109
PAW double counting = 61653.92694613 -60031.13334789
entropy T*S EENTRO = -0.01681437
eigenvalues EBANDS = -2519.94005696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93004684 eV
energy without entropy = -410.91323247 energy(sigma->0) = -410.92444205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10131
total energy-change (2. order) : 0.1977037E+00 (-0.2904829E-03)
number of electron 674.0000008 magnetization 24.0212347
augmentation part 199.9930068 magnetization 18.9178365
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.516548 electrons x Angstroem
Tr[quadrupol] -14398.672879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007806 eV
added-field ion interaction 60.072182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68967E+00 rms(broyden)= 0.68967E+00
rms(prec ) = 0.82662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
5.1582 2.2500 1.6040 1.4430 1.4430 0.6986 0.6986 0.6667 0.6667 0.5687
0.5687 0.4283 0.3645 0.3645 0.1250 0.2917 0.2774 0.2327 0.2245 0.2011
0.2011 0.1886 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.71657828
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399888.96425135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30362533
PAW double counting = 61658.80772663 -60036.01868321
entropy T*S EENTRO = -0.01798682
eigenvalues EBANDS = -2526.94149603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73234317 eV
energy without entropy = -410.71435634 energy(sigma->0) = -410.72634756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) : 0.1143030E+00 (-0.8669523E-03)
number of electron 674.0000008 magnetization 28.2369228
augmentation part 200.0074431 magnetization 22.7186831
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.544855 electrons x Angstroem
Tr[quadrupol] -14398.225612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008685 eV
added-field ion interaction 63.364167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71739E+00 rms(broyden)= 0.71739E+00
rms(prec ) = 0.87340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
5.4673 4.9472 2.3295 1.4545 1.4545 0.9420 0.9420 0.7060 0.7060 0.6621
0.6621 0.4772 0.3640 0.3640 0.3780 0.3780 0.1250 0.3009 0.2499 0.2405
0.2248 0.1891 0.1891 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.00768444
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399881.61326441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46185214
PAW double counting = 61663.87470884 -60041.07904114
entropy T*S EENTRO = -0.01831954
eigenvalues EBANDS = -2537.63380448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61804014 eV
energy without entropy = -410.59972059 energy(sigma->0) = -410.61193362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16100
total energy-change (2. order) : 0.7964764E+00 (-0.1708484E-01)
number of electron 674.0000008 magnetization 32.0425056
augmentation part 200.0410521 magnetization 24.3482779
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.680403 electrons x Angstroem
Tr[quadrupol] -14396.288407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013544 eV
added-field ion interaction 79.127744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79502E+00 rms(broyden)= 0.79501E+00
rms(prec ) = 0.99653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
8.9394 5.6719 2.3800 1.4702 1.4702 1.0339 1.0339 0.7070 0.7070 0.6621
0.6621 0.4928 0.4928 0.3642 0.3642 0.3861 0.1250 0.3011 0.2642 0.2421
0.2421 0.2247 0.1892 0.1892 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.76640270
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399852.58696938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64886995
PAW double counting = 61674.19000243 -60051.23808758
entropy T*S EENTRO = -0.02082657
eigenvalues EBANDS = -2582.96309932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82156374 eV
energy without entropy = -409.80073717 energy(sigma->0) = -409.81462155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15496
total energy-change (2. order) : 0.7359542E+00 (-0.1021091E-01)
number of electron 674.0000008 magnetization 31.1939243
augmentation part 200.0258571 magnetization 21.8529752
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.804333 electrons x Angstroem
Tr[quadrupol] -14395.126122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018927 eV
added-field ion interaction 93.540204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77793E+00 rms(broyden)= 0.77793E+00
rms(prec ) = 0.95625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
8.9740 5.6684 2.3803 1.4703 1.4703 1.0344 1.0344 0.7070 0.7070 0.6623
0.6623 0.4925 0.4925 0.3642 0.3642 0.3862 0.1250 0.3010 0.2642 0.2421
0.2421 0.2247 0.1892 0.1892 0.1697 0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.17347904
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399836.70826227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.67966079
PAW double counting = 61700.20673358 -60077.13343060
entropy T*S EENTRO = -0.01295011
eigenvalues EBANDS = -2613.67298401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08560956 eV
energy without entropy = -409.07265946 energy(sigma->0) = -409.08129286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10749
total energy-change (2. order) :-0.5510723E+00 (-0.4999239E-03)
number of electron 674.0000008 magnetization 20.3557720
augmentation part 200.0265629 magnetization 11.3109023
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.787663 electrons x Angstroem
Tr[quadrupol] -14395.545651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018151 eV
added-field ion interaction 93.951679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77599E+00 rms(broyden)= 0.77599E+00
rms(prec ) = 0.95669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
7.4079 3.0395 3.0395 2.2815 1.4879 1.4879 1.0404 1.0404 0.7093 0.7093
0.6274 0.6274 0.5966 0.5966 0.3642 0.3642 0.3708 0.1250 0.3020 0.3020
0.2461 0.2431 0.2248 0.1890 0.1890 0.1996 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.58573056
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399840.35542629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.07829350
PAW double counting = 61691.37778120 -60068.30302427
entropy T*S EENTRO = -0.01471362
eigenvalues EBANDS = -2610.38746700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63668189 eV
energy without entropy = -409.62196827 energy(sigma->0) = -409.63177735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17711
total energy-change (2. order) :-0.2738235E+01 (-0.7457581E-01)
number of electron 674.0000008 magnetization 8.6455550
augmentation part 199.9722398 magnetization 4.1264293
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.197632 electrons x Angstroem
Tr[quadrupol] -14398.546336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001143 eV
added-field ion interaction 12.959426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96570E+00 rms(broyden)= 0.96567E+00
rms(prec ) = 0.12246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
9.1092 3.9332 3.9332 2.2521 1.5091 1.5091 1.0456 1.0456 0.7092 0.7092
0.6061 0.6061 0.6215 0.6215 0.3642 0.3642 0.3897 0.1250 0.3152 0.3152
0.2537 0.2537 0.2404 0.2248 0.1697 0.1893 0.1893 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.61048608
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399912.98545332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41005168
PAW double counting = 61596.65519055 -59973.69798278
entropy T*S EENTRO = -0.00319198
eigenvalues EBANDS = -2456.74616147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37491723 eV
energy without entropy = -412.37172525 energy(sigma->0) = -412.37385324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17675
total energy-change (2. order) :-0.9289576E+00 (-0.5609499E-01)
number of electron 674.0000008 magnetization 2.5499851
augmentation part 199.8821933 magnetization 1.1285019
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.118572 electrons x Angstroem
Tr[quadrupol] -14404.636454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction -10.251626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54506E+00 rms(broyden)= 0.54503E+00
rms(prec ) = 0.63222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
11.1161 3.8426 3.8426 2.2404 1.5242 1.5242 0.9898 0.9898 0.7093 0.7093
0.6290 0.6290 0.5483 0.5483 0.3641 0.3641 0.4285 0.1250 0.3366 0.3366
0.2900 0.2785 0.2459 0.2435 0.2248 0.1697 0.1895 0.1895 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.40016527
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400001.62987980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11761759
PAW double counting = 61516.81729201 -59893.76863780
entropy T*S EENTRO = 0.01317163
eigenvalues EBANDS = -2344.63574771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30387479 eV
energy without entropy = -413.31704641 energy(sigma->0) = -413.30826533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16528
total energy-change (2. order) :-0.1927821E+01 (-0.2173896E-01)
number of electron 674.0000008 magnetization 5.4455386
augmentation part 199.8844149 magnetization 5.2692324
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.394346 electrons x Angstroem
Tr[quadrupol] -14408.093780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004549 eV
added-field ion interaction -22.328935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46879E+00 rms(broyden)= 0.46878E+00
rms(prec ) = 0.51970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
11.0337 3.5761 3.5761 2.2021 1.5601 1.5601 0.8730 0.8730 0.7075 0.7075
0.6677 0.6677 0.6625 0.5730 0.5730 0.5217 0.3642 0.3642 0.3723 0.1250
0.3152 0.3076 0.2510 0.2510 0.2409 0.2248 0.1697 0.1893 0.1893 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.31871799
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400043.53289063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16714199
PAW double counting = 61476.47730145 -59853.43132300
entropy T*S EENTRO = 0.00427827
eigenvalues EBANDS = -2290.61706567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23169557 eV
energy without entropy = -415.23597385 energy(sigma->0) = -415.23312167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14647
total energy-change (2. order) :-0.2778387E+00 (-0.4855559E-02)
number of electron 674.0000008 magnetization 7.9522025
augmentation part 199.8889733 magnetization 7.2642692
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.346338 electrons x Angstroem
Tr[quadrupol] -14407.305917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003509 eV
added-field ion interaction -14.443883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36891E+00 rms(broyden)= 0.36891E+00
rms(prec ) = 0.42625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
12.1584 3.6346 3.6346 2.0659 1.6500 1.6500 1.0549 1.0549 0.8444 0.8444
0.7104 0.7104 0.6416 0.6416 0.5860 0.5860 0.3642 0.3642 0.3826 0.1250
0.3346 0.3114 0.2881 0.2248 0.2471 0.2428 0.2365 0.1697 0.1892 0.1892
0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.20481017
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400030.49830668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85059181
PAW double counting = 61520.96725650 -59898.15673676
entropy T*S EENTRO = 0.00503755
eigenvalues EBANDS = -2311.26433095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50953432 eV
energy without entropy = -415.51457187 energy(sigma->0) = -415.51121350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16128
total energy-change (2. order) :-0.2196134E+00 (-0.1209850E-01)
number of electron 674.0000008 magnetization 3.8371229
augmentation part 199.9118770 magnetization 2.6612402
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.295832 electrons x Angstroem
Tr[quadrupol] -14407.238650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002560 eV
added-field ion interaction -10.572239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36532E+00 rms(broyden)= 0.36530E+00
rms(prec ) = 0.39116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
14.5971 3.6436 3.6436 1.8885 1.7753 1.7753 1.0910 1.0910 0.9679 0.9679
0.7098 0.7098 0.6154 0.6154 0.5705 0.5705 0.3641 0.3641 0.4293 0.3612
0.1250 0.3171 0.3007 0.2513 0.2513 0.2413 0.2248 0.1697 0.1893 0.1893
0.1879 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.07740322
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400021.40256562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53427378
PAW double counting = 61595.28041185 -59972.98582295
entropy T*S EENTRO = 0.00596641
eigenvalues EBANDS = -2323.62095840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72914769 eV
energy without entropy = -415.73511410 energy(sigma->0) = -415.73113649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15886
total energy-change (2. order) :-0.6378637E+00 (-0.1037211E-01)
number of electron 674.0000008 magnetization 0.7968690
augmentation part 199.9431044 magnetization 0.4531304
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.429450 electrons x Angstroem
Tr[quadrupol] -14409.672039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005396 eV
added-field ion interaction -28.160557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30495E+00 rms(broyden)= 0.30494E+00
rms(prec ) = 0.39425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
17.2510 3.5028 3.5028 1.9822 1.9822 1.6889 1.0452 1.0452 1.0552 1.0552
0.7088 0.7088 0.6237 0.6237 0.5792 0.5792 0.5763 0.3642 0.3642 0.4119
0.1250 0.3547 0.3102 0.3015 0.2501 0.2501 0.2412 0.2248 0.1893 0.1893
0.1879 0.1697 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.48624943
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400046.15726531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80655369
PAW double counting = 61609.61836443 -59987.68948982
entropy T*S EENTRO = 0.00549949
eigenvalues EBANDS = -2280.81906729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36701136 eV
energy without entropy = -416.37251085 energy(sigma->0) = -416.36884452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14828
total energy-change (2. order) : 0.2043815E+00 (-0.4918673E-02)
number of electron 674.0000008 magnetization 0.6222098
augmentation part 199.9818236 magnetization 0.8977922
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.547816 electrons x Angstroem
Tr[quadrupol] -14410.679966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008780 eV
added-field ion interaction -42.460174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30489E+00 rms(broyden)= 0.30489E+00
rms(prec ) = 0.38245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
18.5067 3.4729 3.4729 2.1605 2.1605 1.5610 1.0327 1.0327 1.0971 1.0971
0.7104 0.7104 0.6590 0.6590 0.6112 0.6112 0.6240 0.3642 0.3642 0.4129
0.1250 0.3526 0.3221 0.3221 0.2896 0.2495 0.2495 0.2415 0.2248 0.1893
0.1893 0.1879 0.1697 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.18324905
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400055.98913700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90587215
PAW double counting = 61597.76426961 -59976.00195957
entropy T*S EENTRO = 0.00402666
eigenvalues EBANDS = -2256.41109474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16262982 eV
energy without entropy = -416.16665648 energy(sigma->0) = -416.16397204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13653
total energy-change (2. order) :-0.1429570E+00 (-0.3001485E-02)
number of electron 674.0000008 magnetization 1.3331629
augmentation part 200.0086666 magnetization 1.6005148
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.584450 electrons x Angstroem
Tr[quadrupol] -14410.279363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009993 eV
added-field ion interaction -48.787240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21093E+00 rms(broyden)= 0.21093E+00
rms(prec ) = 0.24784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
19.9869 3.4537 3.4537 2.4198 2.4198 1.4193 1.2578 1.2578 0.9976 0.9976
0.7112 0.7112 0.7469 0.7469 0.6431 0.5852 0.5852 0.4830 0.4830 0.3642
0.3642 0.3627 0.1250 0.3165 0.3021 0.2248 0.2513 0.2513 0.2427 0.2392
0.1893 0.1893 0.1879 0.1697 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.85496888
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400044.65512081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61198817
PAW double counting = 61609.14437777 -59987.56583705
entropy T*S EENTRO = 0.00522444
eigenvalues EBANDS = -2261.08333226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30558683 eV
energy without entropy = -416.31081127 energy(sigma->0) = -416.30732831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13089
total energy-change (2. order) :-0.4199668E+00 (-0.1980146E-02)
number of electron 674.0000008 magnetization 1.4454757
augmentation part 200.0351756 magnetization 1.5339022
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.552799 electrons x Angstroem
Tr[quadrupol] -14409.464550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008940 eV
added-field ion interaction -46.145154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16716E+00 rms(broyden)= 0.16716E+00
rms(prec ) = 0.19480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
20.3827 3.4540 3.4540 2.4464 2.4464 1.4321 1.3115 1.3115 1.0082 1.0082
0.7107 0.7107 0.7482 0.7482 0.5936 0.5936 0.6072 0.4868 0.4868 0.3642
0.3642 0.3792 0.1250 0.3211 0.3211 0.2928 0.2491 0.2491 0.2410 0.2244
0.2258 0.1893 0.1893 0.1879 0.1697 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.49810842
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400021.87633378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07065639
PAW double counting = 61629.85388208 -60008.40342962
entropy T*S EENTRO = 0.00268158
eigenvalues EBANDS = -2286.25326272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72555363 eV
energy without entropy = -416.72823521 energy(sigma->0) = -416.72644749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.1226837E+00 (-0.4966860E-03)
number of electron 674.0000008 magnetization 1.0243625
augmentation part 200.0442567 magnetization 1.0608614
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.523239 electrons x Angstroem
Tr[quadrupol] -14409.050361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008010 eV
added-field ion interaction -43.677592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14775E+00 rms(broyden)= 0.14775E+00
rms(prec ) = 0.17518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
20.9691 3.4082 3.4082 2.4570 2.4570 1.4830 1.3485 1.3485 1.0312 1.0312
0.7095 0.7095 0.7442 0.7442 0.6553 0.6553 0.5847 0.5419 0.5419 0.3642
0.3642 0.4366 0.3543 0.1250 0.3181 0.3008 0.2589 0.2248 0.2465 0.2465
0.2397 0.1898 0.1898 0.1889 0.1879 0.1697 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.96660101
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -400010.47208761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90086427
PAW double counting = 61630.76325790 -60009.30493651
entropy T*S EENTRO = 0.00332158
eigenvalues EBANDS = -2300.08740200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84823733 eV
energy without entropy = -416.85155891 energy(sigma->0) = -416.84934452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.8086618E-01 (-0.3976804E-03)
number of electron 674.0000008 magnetization 0.8390784
augmentation part 200.0608802 magnetization 0.9375529
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.496749 electrons x Angstroem
Tr[quadrupol] -14408.723911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007219 eV
added-field ion interaction -41.466361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13967E+00 rms(broyden)= 0.13967E+00
rms(prec ) = 0.16864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
21.5883 3.3524 3.3524 2.4861 2.4861 1.7028 1.3961 1.3961 1.0340 1.0340
0.8832 0.8832 0.7097 0.7097 0.7112 0.7112 0.5606 0.5606 0.5764 0.4663
0.3642 0.3642 0.3624 0.3472 0.1250 0.3146 0.2982 0.2504 0.2504 0.2248
0.2418 0.2363 0.1893 0.1893 0.1879 0.1651 0.1698 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.17862256
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399999.10684973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76538015
PAW double counting = 61624.50960530 -60003.03436618
entropy T*S EENTRO = 0.00272959
eigenvalues EBANDS = -2313.62636921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92910350 eV
energy without entropy = -416.93183309 energy(sigma->0) = -416.93001337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12199
total energy-change (2. order) :-0.1320219E+00 (-0.1072969E-02)
number of electron 674.0000008 magnetization 1.2162443
augmentation part 200.0988726 magnetization 1.2974610
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.414437 electrons x Angstroem
Tr[quadrupol] -14407.579304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005025 eV
added-field ion interaction -33.358775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10894E+00 rms(broyden)= 0.10894E+00
rms(prec ) = 0.13013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
21.6651 3.3157 3.3157 2.6514 2.6514 1.9014 1.4081 1.4081 1.0245 1.0245
0.9886 0.9886 0.7104 0.7104 0.7110 0.7110 0.5665 0.5665 0.5383 0.5383
0.3642 0.3642 0.4462 0.1250 0.3583 0.3197 0.3013 0.3013 0.2505 0.2505
0.2416 0.2248 0.2336 0.1893 0.1893 0.1879 0.1697 0.1653 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.28840278
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399966.52998621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50118272
PAW double counting = 61620.93547893 -59999.47092017
entropy T*S EENTRO = 0.00238700
eigenvalues EBANDS = -2354.16981446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06112538 eV
energy without entropy = -417.06351238 energy(sigma->0) = -417.06192105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11955
total energy-change (2. order) :-0.1285310E+00 (-0.8454647E-03)
number of electron 674.0000008 magnetization 1.3869153
augmentation part 200.1183929 magnetization 1.3480420
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.320913 electrons x Angstroem
Tr[quadrupol] -14406.548163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003013 eV
added-field ion interaction -19.128469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79971E-01 rms(broyden)= 0.79969E-01
rms(prec ) = 0.93700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
21.7137 3.2842 3.2842 2.8294 2.8294 2.0360 1.4607 1.4607 1.0307 1.0307
1.0370 1.0370 0.7106 0.7106 0.7364 0.7364 0.5756 0.5756 0.5624 0.5624
0.4843 0.3642 0.3642 0.3940 0.3591 0.1250 0.3130 0.3051 0.2861 0.2502
0.2502 0.2417 0.2248 0.2340 0.1893 0.1893 0.1879 0.1697 0.1652 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.52072005
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399935.70298854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28048712
PAW double counting = 61628.93831117 -60007.50436196
entropy T*S EENTRO = 0.00185455
eigenvalues EBANDS = -2399.10582277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18965635 eV
energy without entropy = -417.19151090 energy(sigma->0) = -417.19027454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12252
total energy-change (2. order) :-0.1309927E+00 (-0.9734052E-03)
number of electron 674.0000008 magnetization 1.0459628
augmentation part 200.1415624 magnetization 0.9254922
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.196777 electrons x Angstroem
Tr[quadrupol] -14404.812995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001133 eV
added-field ion interaction -11.142055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61818E-01 rms(broyden)= 0.61813E-01
rms(prec ) = 0.72028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
21.9526 3.2644 3.2644 2.9520 2.9520 2.2865 1.5686 1.5686 1.0367 1.0367
1.1111 1.1111 0.7104 0.7104 0.7848 0.7848 0.6255 0.6255 0.5746 0.5746
0.5560 0.4801 0.3642 0.3642 0.1250 0.3603 0.3447 0.3129 0.2981 0.2797
0.2501 0.2501 0.2414 0.2248 0.2334 0.1893 0.1893 0.1879 0.1697 0.1652
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.50901461
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399895.90296682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03990069
PAW double counting = 61638.91503206 -60017.51577578
entropy T*S EENTRO = 0.00160334
eigenvalues EBANDS = -2446.74960120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32064908 eV
energy without entropy = -417.32225242 energy(sigma->0) = -417.32118352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12121
total energy-change (2. order) :-0.9549879E-01 (-0.8589513E-03)
number of electron 674.0000008 magnetization 0.4805515
augmentation part 200.1686251 magnetization 0.3893021
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.090361 electrons x Angstroem
Tr[quadrupol] -14403.157789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction -4.577284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45308E-01 rms(broyden)= 0.45304E-01
rms(prec ) = 0.49295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
22.3041 4.1555 3.2663 3.2663 2.6919 2.6919 1.8223 1.3290 1.2551 1.2551
1.0410 1.0410 0.7104 0.7104 0.7747 0.7747 0.7042 0.7042 0.5721 0.5721
0.5763 0.5018 0.3642 0.3642 0.3908 0.1250 0.3564 0.3183 0.3026 0.3026
0.2632 0.2497 0.2497 0.2416 0.2248 0.2334 0.1893 0.1893 0.1879 0.1697
0.1652 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.07467991
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399857.48175833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83776861
PAW double counting = 61644.95581365 -60023.61297670
entropy T*S EENTRO = 0.00151789
eigenvalues EBANDS = -2491.57333692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41614787 eV
energy without entropy = -417.41766576 energy(sigma->0) = -417.41665383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12749
total energy-change (2. order) :-0.2044072E-01 (-0.1349110E-02)
number of electron 674.0000008 magnetization 0.3048147
augmentation part 200.2026993 magnetization 0.2793218
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.040264 electrons x Angstroem
Tr[quadrupol] -14400.893453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.318790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47934E-01 rms(broyden)= 0.47930E-01
rms(prec ) = 0.53795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
22.4551 5.1619 3.2728 3.2728 2.5959 2.5959 2.2210 1.3101 1.3101 1.2683
1.0408 1.0408 0.7105 0.7105 0.8087 0.8087 0.7001 0.7001 0.5755 0.5755
0.5752 0.5023 0.5023 0.3642 0.3642 0.3615 0.3615 0.1250 0.3105 0.3049
0.2909 0.2548 0.2496 0.2496 0.2414 0.2248 0.2334 0.1893 0.1893 0.1879
0.1697 0.1652 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97094462
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399808.36991097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69446616
PAW double counting = 61655.04414363 -60033.81506233
entropy T*S EENTRO = 0.00124955
eigenvalues EBANDS = -2546.34456325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43658858 eV
energy without entropy = -417.43783813 energy(sigma->0) = -417.43700510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) : 0.7882645E-02 (-0.3162069E-03)
number of electron 674.0000008 magnetization 0.0743185
augmentation part 200.2091803 magnetization 0.0669376
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.095646 electrons x Angstroem
Tr[quadrupol] -14399.798691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction 2.847377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50839E-01 rms(broyden)= 0.50838E-01
rms(prec ) = 0.59721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
22.5662 5.9643 3.2815 3.2815 2.8409 2.4421 2.4421 1.3897 1.3897 1.2190
1.0329 1.0329 0.8547 0.8547 0.7105 0.7105 0.5779 0.5779 0.6544 0.6544
0.6034 0.6034 0.6040 0.3642 0.3642 0.4020 0.1250 0.3577 0.3351 0.3102
0.3008 0.2859 0.2248 0.2501 0.2501 0.2414 0.2456 0.2332 0.1893 0.1893
0.1879 0.1697 0.1652 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49931124
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399787.36049152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66563179
PAW double counting = 61664.57823717 -60043.41487145
entropy T*S EENTRO = 0.00085994
eigenvalues EBANDS = -2568.77952713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42870594 eV
energy without entropy = -417.42956588 energy(sigma->0) = -417.42899259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.7216283E-01 (-0.1963050E-03)
number of electron 674.0000008 magnetization -0.3162342
augmentation part 200.2056749 magnetization -0.2766082
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.127892 electrons x Angstroem
Tr[quadrupol] -14399.321539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction 9.149524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35183E-01 rms(broyden)= 0.35181E-01
rms(prec ) = 0.37241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
22.8528 5.4014 3.1828 3.1828 2.5963 2.5963 1.5352 1.5352 0.9838 0.9838
1.0560 0.7458 0.7458 0.7752 0.6237 0.6237 0.6212 0.6212 0.4707 0.4707
0.4822 0.1335 0.3729 0.3531 0.3270 0.3175 0.3175 0.2970 0.1650 0.1688
0.1688 0.1921 0.1884 0.1894 0.2756 0.2503 0.2503 0.2293 0.2342 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.80124771
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399776.47632802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58529474
PAW double counting = 61672.71093179 -60051.58586066
entropy T*S EENTRO = 0.00080422
eigenvalues EBANDS = -2585.91910258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50086877 eV
energy without entropy = -417.50167299 energy(sigma->0) = -417.50113685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11976
total energy-change (2. order) :-0.8622009E-01 (-0.5085160E-03)
number of electron 674.0000008 magnetization 0.0783515
augmentation part 200.1879336 magnetization 0.2184126
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.082654 electrons x Angstroem
Tr[quadrupol] -14399.674011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction 4.186884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42653E-01 rms(broyden)= 0.42651E-01
rms(prec ) = 0.50676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
22.3622 6.3481 3.1346 3.1346 2.6185 2.5267 1.5435 1.5435 1.2510 0.9953
0.9953 0.7456 0.7456 0.8135 0.6295 0.6295 0.6641 0.6641 0.4853 0.4853
0.4814 0.3752 0.3752 0.3220 0.3220 0.3332 0.1483 0.3089 0.2993 0.1647
0.1684 0.1684 0.1939 0.1885 0.1894 0.2721 0.2502 0.2502 0.2289 0.2342
0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.83888661
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399788.49873225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54436579
PAW double counting = 61667.23214058 -60046.05731574
entropy T*S EENTRO = 0.00144522
eigenvalues EBANDS = -2569.03002309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58708887 eV
energy without entropy = -417.58853408 energy(sigma->0) = -417.58757060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.5434761E-01 (-0.3484849E-03)
number of electron 674.0000008 magnetization 0.1626577
augmentation part 200.1810787 magnetization 0.2089185
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.083500 electrons x Angstroem
Tr[quadrupol] -14399.302827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction 6.970176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17644E-01 rms(broyden)= 0.17643E-01
rms(prec ) = 0.18401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
22.0475 7.1765 3.1222 3.1222 2.7048 2.0055 2.0055 1.4876 1.4876 0.9735
0.9735 0.8502 0.7385 0.7385 0.7606 0.7606 0.6127 0.6127 0.5324 0.5324
0.4461 0.4461 0.3735 0.3459 0.3395 0.3094 0.3094 0.3097 0.2973 0.1655
0.1655 0.1662 0.1685 0.1987 0.1886 0.1894 0.2722 0.2282 0.2532 0.2489
0.2350 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.62217458
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399781.72876786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49418529
PAW double counting = 61668.64290440 -60047.43012828
entropy T*S EENTRO = 0.00108224
eigenvalues EBANDS = -2578.62503086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64143648 eV
energy without entropy = -417.64251871 energy(sigma->0) = -417.64179722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10885
total energy-change (2. order) :-0.2291775E-01 (-0.1191431E-03)
number of electron 674.0000008 magnetization 0.0329865
augmentation part 200.1771053 magnetization 0.0465164
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.081904 electrons x Angstroem
Tr[quadrupol] -14399.071730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction 4.881972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15423E-01 rms(broyden)= 0.15422E-01
rms(prec ) = 0.17720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
22.1118 7.7985 3.1241 3.1241 2.7132 2.1365 2.1365 1.4874 1.4874 0.9722
0.9722 0.9477 0.7339 0.7339 0.7966 0.7373 0.6207 0.6207 0.5758 0.4681
0.4681 0.5009 0.3607 0.3607 0.3661 0.3661 0.3211 0.3211 0.1622 0.1622
0.1673 0.1684 0.1969 0.1885 0.1894 0.2927 0.2927 0.2656 0.2505 0.2505
0.2285 0.2344 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.53397792
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399779.81254493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47379822
PAW double counting = 61666.85445583 -60045.60723823
entropy T*S EENTRO = 0.00104460
eigenvalues EBANDS = -2578.48999166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66435423 eV
energy without entropy = -417.66539883 energy(sigma->0) = -417.66470243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10719
total energy-change (2. order) :-0.2989922E-01 (-0.6350600E-04)
number of electron 674.0000008 magnetization -0.1290512
augmentation part 200.1763501 magnetization -0.1012960
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.072445 electrons x Angstroem
Tr[quadrupol] -14398.958755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction 3.453574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15254E-01 rms(broyden)= 0.15253E-01
rms(prec ) = 0.20159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
22.2902 8.8376 3.1092 3.1092 2.7283 2.2742 2.2742 1.5395 1.5395 0.9782
0.9782 1.0305 0.8432 0.8432 0.7595 0.7595 0.6280 0.6280 0.6194 0.5576
0.5576 0.4467 0.4467 0.3728 0.3689 0.3350 0.3350 0.3243 0.3110 0.2974
0.1598 0.1636 0.1674 0.1684 0.1968 0.1885 0.1894 0.2749 0.2285 0.2516
0.2516 0.2475 0.2346 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.10562258
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399778.63144376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44085038
PAW double counting = 61664.74148305 -60043.48044609
entropy T*S EENTRO = 0.00104224
eigenvalues EBANDS = -2578.25350586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69425344 eV
energy without entropy = -417.69529568 energy(sigma->0) = -417.69460085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11140
total energy-change (2. order) :-0.4834442E-01 (-0.6642690E-04)
number of electron 674.0000008 magnetization -0.1825411
augmentation part 200.1784301 magnetization -0.1319576
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.063748 electrons x Angstroem
Tr[quadrupol] -14398.835914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 2.658583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17042E-01 rms(broyden)= 0.17042E-01
rms(prec ) = 0.21243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
18.7012 7.3865 2.7867 2.7867 2.5099 2.2067 2.2067 1.3775 1.3775 0.9734
0.9734 0.9349 0.7276 0.7010 0.7010 0.6436 0.6436 0.6188 0.5521 0.4739
0.1208 0.3893 0.3822 0.3407 0.3076 0.3057 0.2849 0.2849 0.1654 0.1699
0.1682 0.1889 0.2030 0.1953 0.2890 0.2748 0.2344 0.2508 0.2472 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.31066635
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399777.01641631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38776522
PAW double counting = 61663.45368604 -60042.19940217
entropy T*S EENTRO = 0.00116405
eigenvalues EBANDS = -2579.06220506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74259786 eV
energy without entropy = -417.74376191 energy(sigma->0) = -417.74298588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10697
total energy-change (2. order) :-0.3667992E-01 (-0.2636964E-04)
number of electron 674.0000008 magnetization -0.0772691
augmentation part 200.1789484 magnetization -0.0215805
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.056787 electrons x Angstroem
Tr[quadrupol] -14398.808248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction 2.198827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14498E-01 rms(broyden)= 0.14498E-01
rms(prec ) = 0.16005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
18.5524 7.7067 2.7915 2.7915 2.4812 2.2695 2.2695 1.4284 1.4284 0.9708
0.9708 1.0767 0.8039 0.8039 0.7405 0.6494 0.6494 0.6384 0.5696 0.5281
0.1197 0.3995 0.3869 0.3701 0.3033 0.3033 0.3190 0.3060 0.2975 0.1654
0.1700 0.1682 0.1889 0.2027 0.1950 0.2764 0.2639 0.2516 0.2344 0.2386
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85093491
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399777.15178601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35160100
PAW double counting = 61663.28583119 -60042.04089279
entropy T*S EENTRO = 0.00120532
eigenvalues EBANDS = -2578.45831542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77927777 eV
energy without entropy = -417.78048309 energy(sigma->0) = -417.77967955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.3250952E-01 (-0.2457748E-04)
number of electron 674.0000008 magnetization -0.0482136
augmentation part 200.1774040 magnetization -0.0192608
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.048578 electrons x Angstroem
Tr[quadrupol] -14398.822705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 1.880988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75383E-02 rms(broyden)= 0.75379E-02
rms(prec ) = 0.78319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
18.8429 7.8422 2.7924 2.7924 2.5128 2.5128 2.2898 1.8533 0.9635 0.9635
1.1311 1.1311 0.8577 0.7955 0.7955 0.7430 0.6512 0.6512 0.5881 0.5669
0.5669 0.1078 0.3904 0.3904 0.3626 0.1658 0.1699 0.1682 0.1889 0.2031
0.1946 0.3156 0.3156 0.3186 0.2987 0.2987 0.2749 0.2599 0.2537 0.2339
0.2386 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53312110
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399778.28930006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32538314
PAW double counting = 61663.93733725 -60042.69423808
entropy T*S EENTRO = 0.00118401
eigenvalues EBANDS = -2577.00741868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81178730 eV
energy without entropy = -417.81297131 energy(sigma->0) = -417.81218197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.1883085E-01 (-0.1522813E-04)
number of electron 674.0000008 magnetization -0.0069486
augmentation part 200.1768513 magnetization 0.0120712
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.038738 electrons x Angstroem
Tr[quadrupol] -14398.918423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 1.615564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77886E-02 rms(broyden)= 0.77882E-02
rms(prec ) = 0.92281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
18.8480 8.4020 2.7895 2.7895 2.7995 2.7995 2.2361 2.0130 1.1821 1.1821
0.9579 0.9579 1.0378 0.7822 0.7822 0.7521 0.6533 0.6533 0.6091 0.6091
0.5790 0.0846 0.3978 0.3978 0.3806 0.1657 0.1696 0.1684 0.1887 0.1923
0.2044 0.3445 0.3232 0.3232 0.3141 0.2980 0.2980 0.2737 0.2534 0.2534
0.2450 0.2383 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26772236
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399780.39607801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31081290
PAW double counting = 61663.59951771 -60042.35655106
entropy T*S EENTRO = 0.00118103
eigenvalues EBANDS = -2574.63936710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83061815 eV
energy without entropy = -417.83179918 energy(sigma->0) = -417.83101182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10142
total energy-change (2. order) :-0.8930026E-02 (-0.1401977E-04)
number of electron 674.0000008 magnetization 0.0305230
augmentation part 200.1764059 magnetization 0.0373489
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.029845 electrons x Angstroem
Tr[quadrupol] -14398.981687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.244664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52681E-02 rms(broyden)= 0.52679E-02
rms(prec ) = 0.67352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
18.9102 9.6937 2.7507 2.7507 2.9215 2.9215 2.3041 1.9771 1.2564 1.2564
0.9585 0.9585 1.0122 0.8256 0.8256 0.8597 0.6535 0.6535 0.7125 0.6160
0.5900 0.5456 0.0765 0.3984 0.3858 0.3751 0.1657 0.1696 0.1684 0.1887
0.1924 0.2035 0.3270 0.3270 0.3138 0.3132 0.2955 0.2836 0.2737 0.2534
0.2534 0.2336 0.2448 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89683986
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399781.97573505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30497352
PAW double counting = 61663.19190358 -60041.94631209
entropy T*S EENTRO = 0.00116760
eigenvalues EBANDS = -2572.69452962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83954817 eV
energy without entropy = -417.84071577 energy(sigma->0) = -417.83993737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8773
total energy-change (2. order) :-0.2797557E-02 (-0.6985541E-05)
number of electron 674.0000008 magnetization 0.0360107
augmentation part 200.1759072 magnetization 0.0327637
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.026841 electrons x Angstroem
Tr[quadrupol] -14398.989154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.199454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28146E-02 rms(broyden)= 0.28143E-02
rms(prec ) = 0.31695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
12.0506 9.6278 2.8112 2.8112 2.0793 2.0793 1.6266 1.4547 1.4547 0.9253
0.9253 0.9136 0.9136 0.7457 0.7457 0.6197 0.6197 0.5927 0.5927 0.0754
0.4283 0.3972 0.3898 0.3399 0.3273 0.3273 0.1657 0.1692 0.1684 0.1885
0.1914 0.3138 0.3027 0.2727 0.2749 0.2544 0.2544 0.2328 0.2443 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85163541
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399782.38479341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30415453
PAW double counting = 61663.29608934 -60042.04828025
entropy T*S EENTRO = 0.00113535
eigenvalues EBANDS = -2572.24443071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84234573 eV
energy without entropy = -417.84348108 energy(sigma->0) = -417.84272418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7793
total energy-change (2. order) :-0.1569481E-02 (-0.2988996E-05)
number of electron 674.0000008 magnetization 0.0147414
augmentation part 200.1755225 magnetization 0.0085162
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.024831 electrons x Angstroem
Tr[quadrupol] -14399.001268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.109634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17916E-02 rms(broyden)= 0.17913E-02
rms(prec ) = 0.19152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
12.6165 9.6520 3.0111 3.0111 2.0635 2.0635 1.6915 1.6915 1.4837 0.9296
0.9296 0.9564 0.9564 0.7276 0.7276 0.7469 0.5930 0.5930 0.5898 0.5666
0.4565 0.0800 0.3958 0.3721 0.3327 0.3327 0.1656 0.1693 0.1683 0.1882
0.1910 0.3110 0.3056 0.2871 0.2735 0.2687 0.2539 0.2539 0.2326 0.2440
0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76181816
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399782.82911432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30463641
PAW double counting = 61663.26681494 -60042.01641609
entropy T*S EENTRO = 0.00114215
eigenvalues EBANDS = -2571.71494048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84391521 eV
energy without entropy = -417.84505736 energy(sigma->0) = -417.84429593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6987
total energy-change (2. order) :-0.1203203E-02 (-0.1567218E-05)
number of electron 674.0000008 magnetization 0.0052409
augmentation part 200.1757711 magnetization 0.0028803
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.021927 electrons x Angstroem
Tr[quadrupol] -14399.032253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.979899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13914E-02 rms(broyden)= 0.13911E-02
rms(prec ) = 0.15948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
12.9228 9.6509 3.6992 2.0922 2.0922 2.6272 1.7985 1.7985 1.8464 0.9165
0.9165 0.9648 0.9648 0.7642 0.7642 0.7786 0.5974 0.5974 0.5944 0.5727
0.4657 0.0818 0.4092 0.3770 0.3687 0.3287 0.3287 0.1656 0.1693 0.1682
0.1873 0.1914 0.3147 0.3015 0.2743 0.2730 0.2536 0.2536 0.2533 0.2323
0.2378 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63208771
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399783.49926975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30456651
PAW double counting = 61663.34560979 -60042.09782208
entropy T*S EENTRO = 0.00113093
eigenvalues EBANDS = -2570.91356555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84511841 eV
energy without entropy = -417.84624935 energy(sigma->0) = -417.84549539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6653
total energy-change (2. order) :-0.6607333E-03 (-0.8862817E-06)
number of electron 674.0000008 magnetization -0.0016195
augmentation part 200.1756719 magnetization -0.0028566
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.020007 electrons x Angstroem
Tr[quadrupol] -14399.063284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.953767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87335E-03 rms(broyden)= 0.87286E-03
rms(prec ) = 0.10378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
13.1967 9.7569 3.8914 2.0545 2.0545 2.4780 1.9869 1.8461 1.8461 0.9156
0.9156 1.0713 0.9421 0.9421 0.7272 0.7272 0.6086 0.6086 0.6258 0.5848
0.5249 0.0815 0.4518 0.3931 0.3758 0.3458 0.1655 0.1692 0.1680 0.1845
0.1909 0.3210 0.3210 0.3211 0.2996 0.2187 0.2716 0.2716 0.2541 0.2541
0.2338 0.2468 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.60595802
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399784.15044381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30574746
PAW double counting = 61663.22621849 -60041.97794649
entropy T*S EENTRO = 0.00113530
eigenvalues EBANDS = -2570.23859214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84577915 eV
energy without entropy = -417.84691445 energy(sigma->0) = -417.84615758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5644
total energy-change (2. order) :-0.3390424E-03 (-0.4110981E-06)
number of electron 674.0000008 magnetization 0.0003031
augmentation part 200.1757159 magnetization 0.0004547
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.018838 electrons x Angstroem
Tr[quadrupol] -14399.093177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.291493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10448E-02 rms(broyden)= 0.10445E-02
rms(prec ) = 0.14643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
13.6167 9.8839 3.9916 2.0547 2.0547 2.3017 2.3017 1.8387 1.8387 0.9246
0.9246 1.0891 0.9832 0.9383 0.7450 0.7450 0.6109 0.6109 0.7054 0.5865
0.5865 0.4960 0.0777 0.3917 0.3836 0.3546 0.3306 0.3306 0.3131 0.3131
0.1655 0.1693 0.1680 0.1834 0.1906 0.2078 0.2977 0.2717 0.2717 0.2543
0.2543 0.2338 0.2463 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94368542
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399784.39750902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30605343
PAW double counting = 61663.22949701 -60041.98210201
entropy T*S EENTRO = 0.00112742
eigenvalues EBANDS = -2570.32901446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84611819 eV
energy without entropy = -417.84724561 energy(sigma->0) = -417.84649400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.1385845E-03 (-0.1494691E-06)
number of electron 674.0000008 magnetization 0.0009153
augmentation part 200.1756845 magnetization 0.0006217
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.017865 electrons x Angstroem
Tr[quadrupol] -14399.111447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.331344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90445E-03 rms(broyden)= 0.90404E-03
rms(prec ) = 0.13162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
9.6387 6.3349 4.0701 1.7362 1.7362 2.3103 1.9831 1.9831 1.3747 1.3747
1.2205 0.6810 0.6810 0.8612 0.8715 0.7098 0.5793 0.5793 0.6439 0.5962
0.0793 0.4458 0.4143 0.3808 0.1729 0.1656 0.1674 0.1903 0.3495 0.2089
0.3236 0.3080 0.3080 0.2925 0.2328 0.2383 0.2468 0.2556 0.2722 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98353692
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399784.68443064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30649526
PAW double counting = 61663.15927700 -60041.91195022
entropy T*S EENTRO = 0.00113220
eigenvalues EBANDS = -2570.08246132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84625677 eV
energy without entropy = -417.84738898 energy(sigma->0) = -417.84663417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4733
total energy-change (2. order) :-0.1411910E-03 (-0.1825429E-06)
number of electron 674.0000008 magnetization 0.0055006
augmentation part 200.1756896 magnetization 0.0052979
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.016575 electrons x Angstroem
Tr[quadrupol] -14399.133108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.235253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42819E-03 rms(broyden)= 0.42727E-03
rms(prec ) = 0.53904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
9.4585 6.9967 4.2760 2.7363 1.6903 1.6903 1.9282 1.9282 1.5529 1.4027
1.4027 0.6824 0.6824 0.8920 0.8731 0.7490 0.6138 0.6138 0.5764 0.5764
0.4975 0.0775 0.4583 0.3854 0.3854 0.1727 0.1656 0.1673 0.3478 0.1902
0.2037 0.3160 0.3042 0.3042 0.2878 0.2331 0.2384 0.2467 0.2556 0.2722
0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88744750
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399785.13914648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30719498
PAW double counting = 61663.10604646 -60041.85913583
entropy T*S EENTRO = 0.00113641
eigenvalues EBANDS = -2569.53208503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84639797 eV
energy without entropy = -417.84753438 energy(sigma->0) = -417.84677677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.7007010E-04 (-0.1376375E-06)
number of electron 674.0000008 magnetization 0.0023989
augmentation part 200.1756064 magnetization 0.0012217
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.015765 electrons x Angstroem
Tr[quadrupol] -14399.143449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.080798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44843E-03 rms(broyden)= 0.44759E-03
rms(prec ) = 0.49836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
9.6323 6.6571 4.4087 2.8936 1.7180 1.7180 1.9500 1.9500 1.9142 1.3822
1.3822 0.9640 0.6827 0.6827 0.8668 0.7470 0.5829 0.5829 0.6145 0.6145
0.5718 0.0759 0.4712 0.3894 0.3966 0.1655 0.1674 0.1725 0.3470 0.3237
0.3102 0.3102 0.1907 0.2934 0.2023 0.2145 0.2501 0.2501 0.2366 0.2417
0.2721 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73299263
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399785.48954806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30795589
PAW double counting = 61663.06346097 -60041.81633186
entropy T*S EENTRO = 0.00113514
eigenvalues EBANDS = -2569.02827676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84646804 eV
energy without entropy = -417.84760318 energy(sigma->0) = -417.84684642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3490
total energy-change (2. order) :-0.3356854E-04 (-0.6781107E-07)
number of electron 674.0000008 magnetization 0.0013781
augmentation part 200.1756429 magnetization 0.0009485
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.015440 electrons x Angstroem
Tr[quadrupol] -14399.149707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.012456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29148E-03 rms(broyden)= 0.29020E-03
rms(prec ) = 0.35702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
9.7694 6.5066 4.8081 3.0425 1.7176 1.7176 1.9856 1.9856 1.9256 1.3843
1.3843 1.0166 0.6745 0.6745 0.8617 0.8243 0.6476 0.6476 0.6427 0.5806
0.5806 0.0718 0.4700 0.4101 0.3858 0.3858 0.1655 0.1674 0.1726 0.3467
0.1813 0.1914 0.2025 0.3228 0.3094 0.3094 0.2919 0.2354 0.2386 0.2471
0.2539 0.2720 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66465161
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399785.65128865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30807437
PAW double counting = 61662.99502206 -60041.74789938
entropy T*S EENTRO = 0.00114097
eigenvalues EBANDS = -2568.79834661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84650160 eV
energy without entropy = -417.84764257 energy(sigma->0) = -417.84688193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3161
total energy-change (2. order) :-0.2114334E-04 (-0.4772521E-07)
number of electron 674.0000008 magnetization 0.0007652
augmentation part 200.1756596 magnetization 0.0005514
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.015147 electrons x Angstroem
Tr[quadrupol] -14399.155027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.993254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15316E-03 rms(broyden)= 0.15073E-03
rms(prec ) = 0.18102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
9.9316 6.3222 5.0746 3.2208 1.7312 1.7312 2.0602 2.0602 1.9883 1.3771
1.3771 1.2461 0.8830 0.8830 0.6823 0.6823 0.7091 0.7091 0.6681 0.5676
0.5676 0.5674 0.0718 0.4686 0.4000 0.3872 0.1657 0.1674 0.1701 0.1742
0.3471 0.1902 0.2019 0.3307 0.3176 0.3071 0.3071 0.2911 0.2353 0.2387
0.2471 0.2554 0.2717 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64545013
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399785.75950948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30815819
PAW double counting = 61662.97567317 -60041.72864104
entropy T*S EENTRO = 0.00113869
eigenvalues EBANDS = -2568.67093643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84652275 eV
energy without entropy = -417.84766143 energy(sigma->0) = -417.84690231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3121
total energy-change (2. order) :-0.2148018E-04 (-0.4186262E-07)
number of electron 674.0000008 magnetization -0.0009447
augmentation part 200.1756688 magnetization -0.0010859
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.014899 electrons x Angstroem
Tr[quadrupol] -14399.160651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.977013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15781E-03 rms(broyden)= 0.15546E-03
rms(prec ) = 0.20217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
9.7962 7.3462 4.4250 2.7374 2.3570 2.3570 1.8618 1.5550 1.2448 1.0515
0.7740 0.7740 0.8689 0.8689 0.7841 0.7037 0.7037 0.6545 0.5842 0.0696
0.4606 0.4139 0.3904 0.1652 0.1672 0.1715 0.1948 0.3544 0.2161 0.3155
0.3155 0.3216 0.2339 0.2410 0.2472 0.3023 0.2930 0.2798 0.2687 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62920888
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399785.86940353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30819656
PAW double counting = 61662.95885528 -60041.71194372
entropy T*S EENTRO = 0.00113811
eigenvalues EBANDS = -2568.54473983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84654423 eV
energy without entropy = -417.84768234 energy(sigma->0) = -417.84692360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2987
total energy-change (2. order) :-0.9126270E-05 (-0.3424452E-07)
number of electron 674.0000008 magnetization -0.0009447
augmentation part 200.1756688 magnetization -0.0010859
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.014747 electrons x Angstroem
Tr[quadrupol] -14399.163348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.923030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57522614
Ewald energy TEWEN = 349904.43151071
-Hartree energ DENC = -399785.96086495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30822832
PAW double counting = 61662.93773767 -60041.69089128
entropy T*S EENTRO = 0.00113878
eigenvalues EBANDS = -2568.39927206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84655335 eV
energy without entropy = -417.84769213 energy(sigma->0) = -417.84693295
--------------------------------------------------------------------------------------------------------
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 -73.9056 2 -73.9024 3 -73.9082 4 -73.8958 5 -73.9063
6 -73.8824 7 -73.9010 8 -73.9058 9 -73.8812 10 -73.8978
11 -73.8968 12 -73.8976 13 -73.8840 14 -73.8932 15 -73.8999
16 -73.8867 17 -74.4195 18 -74.4162 19 -74.4268 20 -74.4139
21 -74.4159 22 -74.4175 23 -74.4157 24 -74.3931 25 -74.4221
26 -74.4277 27 -74.4121 28 -74.3951 29 -74.4343 30 -74.4225
31 -74.3896 32 -74.4275 33 -74.4178 34 -74.3968 35 -74.4338
36 -74.4110 37 -74.4019 38 -74.4114 39 -74.4115 40 -74.4048
41 -74.4134 42 -74.4253 43 -74.4236 44 -74.4121 45 -74.4112
46 -74.4162 47 -74.4140 48 -74.4024 49 -73.9938 50 -73.8727
51 -74.1601 52 -73.8844 53 -73.8945 54 -73.9116 55 -73.8897
56 -73.9210 57 -73.8775 58 -73.8879 59 -73.9041 60 -73.9149
61 -73.9213 62 -73.9009 63 -73.9289 64 -73.9177 65 -40.9171
66 -40.7079 67 -39.8950 68 -40.5083 69 -77.5816 70 -77.0929
71 -76.0724 72 -76.3653 73 -94.5734
E-fermi : -0.2454 XC(G=0): -5.1757 alpha+bet : -5.3824
Fermi energy: -0.2453531770
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0031 1.00000
2 -22.0452 1.00000
3 -21.4098 1.00000
4 -20.4836 1.00000
5 -10.3525 1.00000
6 -9.8502 1.00000
7 -9.6397 1.00000
8 -9.3412 1.00000
9 -8.4891 1.00000
10 -8.0187 1.00000
11 -8.0138 1.00000
12 -8.0122 1.00000
13 -8.0090 1.00000
14 -8.0041 1.00000
15 -8.0022 1.00000
16 -7.3982 1.00000
17 -7.3279 1.00000
18 -7.2524 1.00000
19 -7.0852 1.00000
20 -7.0785 1.00000
21 -7.0765 1.00000
22 -6.9522 1.00000
23 -6.9383 1.00000
24 -6.9352 1.00000
25 -6.9338 1.00000
26 -6.9189 1.00000
27 -6.9163 1.00000
28 -6.9139 1.00000
29 -6.9113 1.00000
30 -6.9096 1.00000
31 -6.5959 1.00000
32 -6.4761 1.00000
33 -6.4724 1.00000
34 -6.4606 1.00000
35 -6.3103 1.00000
36 -6.2652 1.00000
37 -6.1861 1.00000
38 -6.1761 1.00000
39 -6.1735 1.00000
40 -6.1714 1.00000
41 -6.1694 1.00000
42 -6.1668 1.00000
43 -6.1662 1.00000
44 -6.1638 1.00000
45 -6.1631 1.00000
46 -6.1611 1.00000
47 -6.1603 1.00000
48 -6.1578 1.00000
49 -6.1570 1.00000
50 -6.1560 1.00000
51 -6.1537 1.00000
52 -6.0726 1.00000
53 -6.0671 1.00000
54 -6.0664 1.00000
55 -6.0176 1.00000
56 -6.0136 1.00000
57 -6.0050 1.00000
58 -6.0004 1.00000
59 -5.9996 1.00000
60 -5.9958 1.00000
61 -5.8668 1.00000
62 -5.8188 1.00000
63 -5.8127 1.00000
64 -5.8112 1.00000
65 -5.8057 1.00000
66 -5.8032 1.00000
67 -5.7143 1.00000
68 -5.6882 1.00000
69 -5.6834 1.00000
70 -5.6823 1.00000
71 -5.6787 1.00000
72 -5.6780 1.00000
73 -5.6295 1.00000
74 -5.3400 1.00000
75 -5.3349 1.00000
76 -5.3327 1.00000
77 -5.3305 1.00000
78 -5.3290 1.00000
79 -5.3270 1.00000
80 -5.2538 1.00000
81 -5.2383 1.00000
82 -5.2345 1.00000
83 -5.1918 1.00000
84 -5.1727 1.00000
85 -5.1720 1.00000
86 -5.1694 1.00000
87 -5.1663 1.00000
88 -5.1452 1.00000
89 -5.1361 1.00000
90 -5.1352 1.00000
91 -5.1317 1.00000
92 -5.1296 1.00000
93 -5.1234 1.00000
94 -5.1199 1.00000
95 -4.8564 1.00000
96 -4.7416 1.00000
97 -4.7240 1.00000
98 -4.7209 1.00000
99 -4.7134 1.00000
100 -4.7106 1.00000
101 -4.6932 1.00000
102 -4.6742 1.00000
103 -4.6727 1.00000
104 -4.6707 1.00000
105 -4.6662 1.00000
106 -4.6637 1.00000
107 -4.6600 1.00000
108 -4.6572 1.00000
109 -4.6555 1.00000
110 -4.6536 1.00000
111 -4.6479 1.00000
112 -4.6401 1.00000
113 -4.5922 1.00000
114 -4.5355 1.00000
115 -4.5292 1.00000
116 -4.5268 1.00000
117 -4.5214 1.00000
118 -4.5201 1.00000
119 -4.4559 1.00000
120 -4.2857 1.00000
121 -4.2506 1.00000
122 -4.2447 1.00000
123 -4.2413 1.00000
124 -4.2345 1.00000
125 -4.2285 1.00000
126 -4.2281 1.00000
127 -4.2231 1.00000
128 -4.2198 1.00000
129 -4.1710 1.00000
130 -4.1516 1.00000
131 -4.1472 1.00000
132 -4.1363 1.00000
133 -4.1015 1.00000
134 -4.0858 1.00000
135 -4.0793 1.00000
136 -4.0740 1.00000
137 -4.0700 1.00000
138 -4.0672 1.00000
139 -4.0283 1.00000
140 -3.9451 1.00000
141 -3.9364 1.00000
142 -3.9294 1.00000
143 -3.9286 1.00000
144 -3.9255 1.00000
145 -3.9140 1.00000
146 -3.9108 1.00000
147 -3.9102 1.00000
148 -3.9004 1.00000
149 -3.8019 1.00000
150 -3.8007 1.00000
151 -3.7050 1.00000
152 -3.6988 1.00000
153 -3.6962 1.00000
154 -3.6938 1.00000
155 -3.6869 1.00000
156 -3.6781 1.00000
157 -3.6120 1.00000
158 -3.6050 1.00000
159 -3.6013 1.00000
160 -3.4701 1.00000
161 -3.4499 1.00000
162 -3.4492 1.00000
163 -3.4463 1.00000
164 -3.4439 1.00000
165 -3.4366 1.00000
166 -3.4157 1.00000
167 -3.3766 1.00000
168 -3.3622 1.00000
169 -3.3472 1.00000
170 -3.3450 1.00000
171 -3.3357 1.00000
172 -3.3292 1.00000
173 -3.3260 1.00000
174 -3.3251 1.00000
175 -3.2836 1.00000
176 -3.2758 1.00000
177 -3.2658 1.00000
178 -3.2579 1.00000
179 -3.2523 1.00000
180 -3.2514 1.00000
181 -3.2496 1.00000
182 -3.2466 1.00000
183 -3.2461 1.00000
184 -3.2434 1.00000
185 -3.2420 1.00000
186 -3.2400 1.00000
187 -3.2375 1.00000
188 -3.2356 1.00000
189 -3.2329 1.00000
190 -3.2308 1.00000
191 -3.2252 1.00000
192 -3.2217 1.00000
193 -3.2207 1.00000
194 -3.2039 1.00000
195 -3.1173 1.00000
196 -3.1150 1.00000
197 -3.1099 1.00000
198 -3.1072 1.00000
199 -3.1033 1.00000
200 -3.0992 1.00000
201 -3.0648 1.00000
202 -3.0557 1.00000
203 -3.0482 1.00000
204 -3.0340 1.00000
205 -3.0287 1.00000
206 -3.0117 1.00000
207 -2.9889 1.00000
208 -2.9546 1.00000
209 -2.9536 1.00000
210 -2.9448 1.00000
211 -2.9282 1.00000
212 -2.9254 1.00000
213 -2.9205 1.00000
214 -2.9113 1.00000
215 -2.9014 1.00000
216 -2.8709 1.00000
217 -2.8217 1.00000
218 -2.5470 1.00000
219 -2.5426 1.00000
220 -2.5400 1.00000
221 -2.5362 1.00000
222 -2.5318 1.00000
223 -2.5270 1.00000
224 -2.4756 1.00000
225 -2.4733 1.00000
226 -2.4726 1.00000
227 -2.4689 1.00000
228 -2.4669 1.00000
229 -2.4645 1.00000
230 -2.4181 1.00000
231 -2.4158 1.00000
232 -2.4105 1.00000
233 -2.3670 1.00000
234 -2.3569 1.00000
235 -2.3329 1.00000
236 -2.2885 1.00000
237 -2.2748 1.00000
238 -2.2710 1.00000
239 -2.2672 1.00000
240 -2.2619 1.00000
241 -2.2608 1.00000
242 -2.2469 1.00000
243 -2.1860 1.00000
244 -2.1828 1.00000
245 -2.1803 1.00000
246 -2.1762 1.00000
247 -2.1401 1.00000
248 -2.0772 1.00000
249 -1.9035 1.00000
250 -1.8952 1.00000
251 -1.8912 1.00000
252 -1.8727 1.00000
253 -1.8712 1.00000
254 -1.8683 1.00000
255 -1.8321 1.00000
256 -1.8238 1.00000
257 -1.8219 1.00000
258 -1.8056 1.00000
259 -1.7980 1.00000
260 -1.7950 1.00000
261 -1.7919 1.00000
262 -1.7874 1.00000
263 -1.7664 1.00000
264 -1.7644 1.00000
265 -1.7607 1.00000
266 -1.7590 1.00000
267 -1.7551 1.00000
268 -1.7490 1.00000
269 -1.6019 1.00000
270 -1.5963 1.00000
271 -1.5939 1.00000
272 -1.5796 1.00000
273 -1.5703 1.00000
274 -1.5664 1.00000
275 -1.5393 1.00000
276 -1.5343 1.00000
277 -1.5213 1.00000
278 -1.5163 1.00000
279 -1.5065 1.00000
280 -1.4885 1.00000
281 -1.4720 1.00000
282 -1.4662 1.00000
283 -1.4630 1.00000
284 -1.4582 1.00000
285 -1.4424 1.00000
286 -1.4357 1.00000
287 -1.4309 1.00000
288 -1.3206 1.00000
289 -1.3153 1.00000
290 -1.3050 1.00000
291 -1.2998 1.00000
292 -1.2978 1.00000
293 -1.2938 1.00000
294 -1.2844 1.00000
295 -1.2037 1.00000
296 -1.1985 1.00000
297 -1.1897 1.00000
298 -1.0133 1.00000
299 -1.0095 1.00000
300 -0.9777 1.00000
301 -0.8112 1.00000
302 -0.8023 1.00000
303 -0.7854 1.00000
304 -0.7806 1.00000
305 -0.7768 1.00000
306 -0.7742 1.00000
307 -0.7235 1.00000
308 -0.7208 1.00000
309 -0.6887 1.00000
310 -0.5903 1.00000
311 -0.5838 1.00000
312 -0.5817 1.00000
313 -0.5728 1.00000
314 -0.5664 1.00000
315 -0.5114 1.00000
316 -0.4707 1.00000
317 -0.4607 1.00000
318 -0.4094 1.00002
319 -0.3835 1.00033
320 -0.3809 1.00043
321 -0.3747 1.00078
322 -0.2737 0.90432
323 -0.2698 0.86348
324 -0.2253 0.18846
325 -0.2209 0.13602
326 -0.2111 0.04579
327 -0.2062 0.01455
328 -0.2037 0.00216
329 -0.2002 -0.01176
330 -0.1990 -0.01567
331 -0.1976 -0.01986
332 -0.1956 -0.02458
333 -0.1941 -0.02761
334 -0.1895 -0.03339
335 -0.1731 -0.03004
336 -0.1472 -0.00902
337 -0.1453 -0.00799
338 -0.1439 -0.00728
339 -0.0047 -0.00000
340 0.0106 -0.00000
341 0.0138 -0.00000
342 0.0196 -0.00000
343 0.0324 -0.00000
344 0.0350 -0.00000
345 0.0360 -0.00000
346 0.0384 -0.00000
347 0.0523 -0.00000
348 0.0532 -0.00000
349 0.0546 -0.00000
350 0.0595 -0.00000
351 0.0619 -0.00000
352 0.0646 -0.00000
353 0.1808 -0.00000
354 0.3246 -0.00000
355 0.3308 -0.00000
356 0.3394 -0.00000
357 0.3641 -0.00000
358 0.3647 -0.00000
359 0.3666 -0.00000
360 0.4494 -0.00000
361 0.6965 -0.00000
362 0.7024 -0.00000
363 0.7430 -0.00000
364 1.3829 0.00000
365 1.8154 0.00000
366 1.8174 0.00000
367 1.8204 0.00000
368 1.8220 0.00000
369 1.8231 0.00000
370 1.8237 0.00000
371 2.0821 0.00000
372 2.0918 0.00000
373 2.1204 0.00000
374 2.1234 0.00000
375 2.1361 0.00000
376 2.1475 0.00000
377 2.1534 0.00000
378 2.1617 0.00000
379 2.2957 0.00000
380 2.3415 0.00000
381 2.3440 0.00000
382 2.3547 0.00000
383 2.3583 0.00000
384 2.3688 0.00000
385 2.3963 0.00000
386 2.4887 0.00000
387 2.4930 0.00000
388 2.5188 0.00000
389 2.8262 0.00000
390 2.8314 0.00000
391 2.8389 0.00000
392 3.4263 0.00000
393 3.4526 0.00000
394 3.4611 0.00000
395 3.4674 0.00000
396 3.4938 0.00000
397 3.5565 0.00000
398 4.1856 0.00000
399 4.2682 0.00000
400 4.3341 0.00000
401 4.4346 0.00000
402 4.4491 0.00000
403 4.5367 0.00000
404 4.7546 0.00000
405 5.1294 0.00000
406 5.2197 0.00000
407 5.2489 0.00000
408 5.2877 0.00000
409 5.3022 0.00000
410 5.3344 0.00000
411 5.3793 0.00000
412 5.3961 0.00000
413 5.4856 0.00000
414 5.5341 0.00000
415 5.6499 0.00000
416 5.7727 0.00000
417 5.8180 0.00000
418 5.8456 0.00000
419 5.8753 0.00000
420 5.9103 0.00000
421 5.9816 0.00000
422 6.0249 0.00000
423 6.1299 0.00000
424 6.2448 0.00000
425 6.3143 0.00000
426 6.3547 0.00000
427 6.3920 0.00000
428 6.4021 0.00000
429 6.4454 0.00000
430 6.5326 0.00000
431 6.7075 0.00000
432 6.8158 0.00000
433 6.8279 0.00000
434 6.8741 0.00000
435 6.8917 0.00000
436 7.0238 0.00000
437 7.0259 0.00000
438 7.0890 0.00000
439 7.1286 0.00000
440 7.1464 0.00000
441 7.1606 0.00000
442 7.2033 0.00000
443 7.2217 0.00000
444 7.3014 0.00000
445 7.3759 0.00000
446 7.4184 0.00000
447 7.4270 0.00000
448 7.4962 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.0030 1.00000
2 -22.0450 1.00000
3 -21.4097 1.00000
4 -20.4836 1.00000
5 -10.3524 1.00000
6 -9.6412 1.00000
7 -9.6051 1.00000
8 -9.3410 1.00000
9 -8.9264 1.00000
10 -8.3181 1.00000
11 -8.3144 1.00000
12 -8.2491 1.00000
13 -7.6163 1.00000
14 -7.4300 1.00000
15 -7.4250 1.00000
16 -7.3031 1.00000
17 -7.2747 1.00000
18 -7.1208 1.00000
19 -7.0961 1.00000
20 -7.0916 1.00000
21 -7.0815 1.00000
22 -7.0646 1.00000
23 -6.9132 1.00000
24 -6.9085 1.00000
25 -6.8531 1.00000
26 -6.7532 1.00000
27 -6.7495 1.00000
28 -6.7220 1.00000
29 -6.6895 1.00000
30 -6.6846 1.00000
31 -6.6310 1.00000
32 -6.5789 1.00000
33 -6.5533 1.00000
34 -6.5397 1.00000
35 -6.4691 1.00000
36 -6.4631 1.00000
37 -6.4547 1.00000
38 -6.3611 1.00000
39 -6.3501 1.00000
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k-point 2 : 0.3333 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.63938
E6 (eV) : -19.8914
E8 (eV) : -17.7480
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65220 1353.65220 1353.65220
Ewald 385570.67568384819.89313************ -246.18980 218.86603 156.85131
Hartree395751.44422395139.56811************ -116.55949 159.54851 177.33108
E(xc) -2990.27994 -2990.86853 -3010.08155 -0.51193 0.21245 -0.18650
Local ************************799403.77614 337.73098 -372.99195 -340.17769
n-local 307.68142 308.60443 243.19896 -0.56987 -0.04992 -0.44803
augment 3336.08350 3336.52289 3451.07550 1.04161 -0.62517 0.24369
Kinetic 9849.31958 9853.39163 10176.15950 24.65659 -5.18873 7.26115
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61379 -39.54909 -26.57747 0.00416 -0.01639 -0.03548
-------------------------------------------------------------------------------------
Total -68.73598 -66.68435 -0.02362 -0.39776 -0.24518 0.83953
in kB -35.60916 -34.54629 -0.01223 -0.20606 -0.12701 0.43493
external pressure = -23.39 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.133E+01 0.707E+00 0.286E+04 -.133E+01 -.704E+00 -.286E+04 0.356E-02 -.360E-02 -.978E+00 -.841E-03 0.106E-02 0.480E-03
0.365E+00 -.118E+01 0.106E+04 -.367E+00 0.116E+01 -.105E+04 0.426E-02 0.150E-01 -.392E+00 0.156E-02 -.138E-02 0.599E-03
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0.432E+01 -.369E+00 0.105E+04 -.431E+01 0.354E+00 -.105E+04 -.371E-02 0.109E-01 -.374E+00 0.256E-03 0.472E-03 0.406E-03
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0.348E+01 0.426E+01 0.105E+04 -.346E+01 -.423E+01 -.105E+04 -.245E-01 -.301E-01 -.416E+00 -.163E-02 0.124E-02 0.439E-03
0.591E+00 -.561E+00 0.106E+04 -.567E+00 0.600E+00 -.106E+04 -.196E-01 -.363E-01 -.369E+00 -.115E-02 0.365E-03 0.784E-03
0.795E+00 0.113E+01 0.105E+04 -.685E+00 -.107E+01 -.105E+04 -.967E-01 -.508E-01 -.463E+00 0.981E-03 0.276E-03 0.613E-03
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0.811E+00 -.119E+01 0.106E+04 -.833E+00 0.117E+01 -.106E+04 0.232E-01 0.154E-01 -.333E+00 -.176E-02 0.111E-02 0.378E-04
0.216E+01 -.304E+01 0.106E+04 -.217E+01 0.299E+01 -.106E+04 0.196E-01 0.468E-01 -.383E+00 -.229E-03 -.971E-03 0.440E-03
-.305E+01 0.205E+01 0.106E+04 0.304E+01 -.203E+01 -.106E+04 0.242E-01 -.100E-01 -.447E+00 0.131E-02 -.327E-03 0.245E-03
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-.323E+00 -.147E+01 0.106E+04 0.336E+00 0.149E+01 -.106E+04 -.595E-02 -.199E-01 -.374E+00 0.727E-03 -.778E-03 0.755E-03
0.377E+01 0.140E+02 -.757E+03 -.395E+01 -.140E+02 0.757E+03 0.183E+00 -.853E-01 0.130E+00 -.124E-02 0.770E-03 -.651E-04
0.118E+02 -.116E+02 -.765E+03 -.118E+02 0.115E+02 0.765E+03 0.926E-02 0.113E+00 0.258E+00 -.114E-02 0.650E-03 -.908E-03
0.162E+02 0.942E+01 -.797E+03 -.159E+02 -.926E+01 0.797E+03 -.298E+00 -.166E+00 -.336E-02 -.556E-03 0.512E-03 -.764E-03
0.615E+01 -.537E+01 -.779E+03 -.615E+01 0.536E+01 0.778E+03 -.102E-01 0.961E-02 0.421E+00 0.130E-02 0.193E-03 -.195E-03
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0.406E+01 0.114E+02 -.781E+03 -.407E+01 -.114E+02 0.781E+03 0.588E-02 0.165E-01 0.417E+00 -.143E-02 0.799E-04 0.182E-03
0.546E+01 -.584E+01 -.775E+03 -.541E+01 0.585E+01 0.775E+03 -.433E-01 -.435E-02 0.513E+00 0.550E-03 -.129E-02 0.393E-03
-.115E+02 -.787E+01 -.771E+03 0.115E+02 0.786E+01 0.771E+03 -.236E-02 0.197E-01 0.434E+00 0.918E-03 0.405E-03 0.703E-03
-.141E+02 0.102E+02 -.747E+03 0.141E+02 -.103E+02 0.747E+03 -.105E-03 0.835E-01 0.475E+00 0.360E-03 -.620E-04 0.111E-02
-.654E+01 -.135E+02 -.737E+03 0.654E+01 0.135E+02 0.737E+03 0.283E-02 -.243E-01 0.371E+00 -.108E-02 0.919E-03 -.862E-04
-.398E+01 0.422E+01 -.776E+03 0.402E+01 -.427E+01 0.776E+03 -.430E-01 0.593E-01 0.512E+00 0.143E-02 -.261E-03 0.437E-03
-.565E+01 -.928E+01 -.777E+03 0.564E+01 0.929E+01 0.776E+03 0.539E-02 -.752E-02 0.467E+00 -.754E-03 0.829E-03 -.625E-04
0.158E+01 0.146E+01 -.783E+03 -.161E+01 -.143E+01 0.783E+03 0.272E-01 -.373E-01 0.477E+00 0.209E-04 -.494E-04 -.141E-03
0.117E+01 -.145E+02 -.763E+03 -.123E+01 0.145E+02 0.762E+03 0.635E-01 -.417E-01 0.555E+00 -.548E-03 0.149E-03 -.308E-03
-.369E+01 0.469E+01 -.785E+03 0.369E+01 -.469E+01 0.785E+03 -.254E-02 0.679E-02 0.383E+00 0.104E-02 -.114E-02 0.867E-03
-.299E+02 0.250E+02 -.240E+04 0.303E+02 -.252E+02 0.240E+04 -.353E+00 0.179E+00 0.168E+01 0.210E-03 -.404E-04 0.163E-03
0.939E+01 0.768E+02 -.257E+04 -.928E+01 -.772E+02 0.257E+04 -.116E+00 0.343E+00 0.992E+00 0.509E-04 -.369E-03 0.290E-03
0.622E+02 0.325E+02 -.246E+04 -.626E+02 -.328E+02 0.246E+04 0.334E+00 0.286E+00 0.221E+01 -.544E-03 0.360E-03 -.647E-03
-.300E+02 0.575E+02 -.259E+04 0.300E+02 -.576E+02 0.259E+04 -.127E-01 0.535E-01 0.639E+00 0.602E-03 -.537E-03 0.515E-03
0.113E+02 -.846E+02 -.251E+04 -.112E+02 0.851E+02 0.251E+04 -.147E+00 -.463E+00 0.843E+00 -.681E-03 0.569E-03 -.592E-03
0.500E+01 -.213E+02 -.263E+04 -.502E+01 0.213E+02 0.263E+04 0.181E-01 -.132E-01 0.906E+00 -.446E-03 -.142E-03 -.457E-03
0.440E+02 -.477E+02 -.258E+04 -.442E+02 0.480E+02 0.258E+04 0.145E+00 -.256E+00 0.723E+00 -.377E-03 0.668E-03 -.882E-03
0.244E+01 0.105E+02 -.263E+04 -.245E+01 -.105E+02 0.263E+04 0.334E-03 0.366E-01 0.950E+00 0.654E-03 -.822E-03 0.102E-03
0.291E+02 0.387E+02 -.262E+04 -.293E+02 -.390E+02 0.262E+04 0.135E+00 0.294E+00 0.113E+01 -.623E-03 -.735E-04 -.508E-03
0.319E+02 0.855E+01 -.261E+04 -.323E+02 -.855E+01 0.260E+04 0.318E+00 0.597E-02 0.108E+01 -.168E-03 0.240E-03 -.606E-03
-.916E+01 0.182E+02 -.263E+04 0.915E+01 -.182E+02 0.263E+04 0.182E-02 0.956E-02 0.952E+00 -.294E-04 -.179E-03 -.274E-03
-.574E+02 0.114E+02 -.257E+04 0.576E+02 -.114E+02 0.257E+04 -.129E+00 -.138E-02 0.747E+00 0.488E-03 -.261E-03 0.310E-03
-.599E+01 -.415E+00 -.263E+04 0.600E+01 0.388E+00 0.263E+04 -.116E-01 0.273E-01 0.972E+00 0.189E-03 -.227E-03 -.264E-04
-.440E+02 -.622E+02 -.256E+04 0.441E+02 0.622E+02 0.256E+04 -.510E-01 0.166E-01 0.411E+00 0.275E-03 0.199E-03 0.254E-04
-.128E+01 -.331E+02 -.262E+04 0.132E+01 0.332E+02 0.262E+04 -.476E-01 -.581E-03 0.945E+00 -.391E-03 0.438E-03 -.679E-03
-.129E+02 -.230E+02 -.262E+04 0.128E+02 0.230E+02 0.262E+04 0.212E-01 0.343E-03 0.969E+00 0.786E-03 0.158E-03 -.776E-04
-.542E+02 0.820E+02 -.278E+03 0.586E+02 -.883E+02 0.277E+03 -.451E+01 0.643E+01 0.144E+01 0.204E-04 -.565E-04 -.658E-04
-.481E+02 -.713E+02 -.264E+03 0.517E+02 0.771E+02 0.261E+03 -.370E+01 -.598E+01 0.306E+01 0.169E-04 -.726E-05 -.785E-04
-.402E+02 0.414E+01 -.312E+03 0.472E+02 -.437E+01 0.314E+03 -.725E+01 0.158E+00 -.124E+01 -.218E-04 -.122E-04 -.176E-04
0.428E+02 -.845E+02 -.319E+03 -.454E+02 0.919E+02 0.320E+03 0.258E+01 -.761E+01 -.844E+00 -.846E-04 0.612E-04 0.346E-05
0.117E+00 0.315E+02 -.172E+04 -.341E+02 -.297E+02 0.174E+04 0.342E+02 -.176E+01 -.196E+02 0.241E-04 -.167E-03 -.502E-03
0.145E+03 0.523E+02 -.187E+04 -.168E+03 -.879E+02 0.187E+04 0.232E+02 0.358E+02 -.653E-01 -.420E-03 0.595E-05 0.982E-05
-.308E+03 0.304E+02 -.144E+04 0.354E+03 -.311E+02 0.143E+04 -.471E+02 0.648E+00 0.766E+01 0.429E-03 -.211E-03 0.667E-03
0.145E+03 -.248E+03 -.144E+04 -.169E+03 0.292E+03 0.145E+04 0.240E+02 -.432E+02 -.914E+01 -.300E-03 0.342E-03 0.877E-03
0.852E+02 0.204E+03 -.148E+04 -.892E+02 -.210E+03 0.148E+04 0.566E+01 0.667E+01 -.207E+01 -.756E-04 -.305E-03 0.717E-03
-----------------------------------------------------------------------------------------------
-.270E+02 0.853E+01 0.215E+02 -.327E-12 -.568E-13 -.682E-11 0.270E+02 -.853E+01 -.215E+02 -.425E-03 -.383E-03 0.442E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06412 6.39242 29.04485 -0.001117 0.001727 -0.026861
9.67923 8.79119 29.04320 0.000411 -0.002146 -0.024819
8.29424 6.39271 29.04370 0.001460 0.002150 -0.032124
6.90730 8.79318 29.03938 -0.000904 0.001181 -0.039137
12.45082 3.99093 29.05080 0.001546 -0.000382 -0.014441
11.06451 1.59165 29.04354 -0.001662 0.001051 -0.035586
9.67970 3.99060 29.04157 0.000164 -0.003230 -0.038034
2.75019 1.59200 29.05206 -0.001097 0.001700 -0.018833
15.22146 8.79394 29.03973 0.000238 0.001677 -0.032482
13.83539 6.39219 29.04627 -0.000176 0.001025 -0.016840
12.45053 8.79193 29.04154 0.001295 0.001351 -0.032958
5.52101 6.39269 29.04316 0.000876 0.000415 -0.021962
8.29441 1.58970 29.04268 0.002270 0.001008 -0.036642
6.90756 3.99032 29.04328 0.000477 0.000943 -0.018994
5.52116 1.58987 29.04938 0.000786 -0.000961 -0.019778
4.13448 3.99048 29.04978 -0.000786 0.001336 -0.025407
12.45089 7.18920 2.28429 0.003922 -0.003634 -0.010203
11.06735 4.79106 2.28460 0.006918 -0.001835 -0.015766
9.68046 7.19043 2.28708 0.002142 0.000550 -0.004041
13.84115 4.78811 2.29784 0.002187 -0.003048 0.010129
11.06429 9.59053 2.28498 -0.001823 0.001221 -0.010915
4.13684 2.39453 2.30102 -0.006553 -0.000065 0.001490
8.29656 9.59268 2.28279 0.003275 0.003696 -0.014740
12.46151 2.39518 2.29587 0.014323 0.008217 0.001782
8.29488 4.79046 2.27823 0.000803 0.000611 -0.017700
6.90907 7.19237 2.27825 0.001221 0.001259 -0.012078
5.51980 4.78920 2.28662 -0.000673 -0.000502 -0.004091
15.22254 7.18756 2.28066 0.001306 -0.008378 -0.010965
9.68254 2.38981 2.28363 0.006726 0.003167 -0.011105
13.83756 9.59318 2.28270 0.000360 0.000418 -0.015804
6.90308 2.39178 2.28469 -0.008427 0.005145 -0.013237
16.61060 9.59573 2.27889 0.008168 0.001795 -0.019015
5.51176 3.19090 4.55269 -0.004221 -0.002015 0.030754
4.13822 5.58536 4.55207 0.003089 0.011209 0.048842
2.76645 3.19579 4.58178 -0.003437 0.002974 0.055891
12.45077 5.58715 4.54352 -0.002323 0.004493 0.042093
6.91121 0.78930 4.53708 0.004005 0.004780 0.028625
11.06955 7.98802 4.53875 0.004198 0.006643 0.030043
4.13622 0.78354 4.54449 -0.001992 -0.000392 0.039470
13.84191 7.99183 4.53063 0.000294 0.004529 0.029459
9.68234 5.58315 4.53865 -0.002288 0.001572 0.031623
8.29933 3.18081 4.52476 0.002669 0.002432 0.015278
6.91382 5.59428 4.52472 0.000718 0.008088 0.028021
11.07310 3.18387 4.53708 -0.004914 0.006343 0.036785
8.29383 7.99130 4.53488 -0.002250 -0.000327 0.035422
1.36725 0.79219 4.53765 -0.002803 0.001613 0.028933
5.52093 7.99765 4.52233 -0.000236 0.000179 0.030201
9.68350 0.78891 4.54164 -0.000906 0.003792 0.028337
6.92186 3.98229 6.77628 0.003378 -0.002333 -0.033337
5.52700 1.56436 6.83567 0.001316 0.007998 -0.005579
4.12213 3.98661 6.90293 0.005103 -0.001186 -0.010090
8.29840 1.57919 6.84702 -0.003380 0.007696 0.001912
5.53489 6.40993 6.81005 -0.007794 -0.005571 0.007620
15.22558 8.78932 6.83824 -0.001826 0.005913 -0.009799
13.82571 6.40392 6.83058 0.003918 0.000201 -0.001238
12.45391 8.78411 6.83950 -0.000638 0.008552 -0.009231
2.74476 1.56585 6.84733 -0.004076 0.002999 -0.003612
12.43183 3.98591 6.84668 -0.006147 0.002778 -0.008166
11.06617 1.58187 6.84411 -0.007757 0.006720 -0.007781
9.68639 3.98278 6.83841 -0.008630 0.010510 0.008716
9.68209 8.77952 6.84195 -0.005718 -0.000105 -0.012107
8.30370 6.38884 6.84235 -0.012413 -0.007466 0.020632
6.91173 8.78559 6.83515 -0.002311 -0.001738 -0.011732
11.06408 6.38594 6.84375 -0.008527 0.003148 -0.013158
7.52067 3.44894 9.38613 -0.166380 0.175127 -0.047043
7.44718 4.99765 9.16904 -0.159530 -0.231928 0.091244
5.25593 4.26622 9.34957 -0.239992 -0.070970 -0.105885
3.97746 5.19170 9.28431 -0.002360 -0.212965 -0.021424
6.95048 4.23380 9.57285 0.255837 0.038722 -0.373773
4.26569 4.25632 9.18125 0.100924 0.145506 0.017155
8.64754 4.38464 11.75766 -1.214389 -0.021889 0.445596
6.52970 5.63155 12.24001 -0.173338 0.280331 -0.009361
7.18878 4.36990 11.99562 1.627472 -0.213422 0.131821
-----------------------------------------------------------------------------------
total drift: 0.000174 0.000256 0.000891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4859306412 eV
energy without entropy= -455.4870694221 energy(sigma->0) = -455.48631023
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.214 7.202 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.215 7.202 7.792
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.215 7.202 7.792
9 0.375 0.213 7.205 7.793
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.204 7.793
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.203 7.792
16 0.376 0.214 7.202 7.792
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.837
20 0.365 0.273 7.198 7.836
21 0.366 0.273 7.198 7.837
22 0.366 0.274 7.197 7.837
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.839
25 0.366 0.274 7.198 7.838
26 0.366 0.275 7.197 7.838
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.274 7.195 7.836
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.835
33 0.366 0.275 7.196 7.837
34 0.365 0.273 7.198 7.836
35 0.366 0.274 7.192 7.832
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.836
42 0.367 0.275 7.197 7.839
43 0.367 0.275 7.198 7.840
44 0.366 0.273 7.198 7.838
45 0.365 0.273 7.199 7.837
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.838
49 0.374 0.225 7.215 7.814
50 0.374 0.213 7.210 7.797
51 0.353 0.232 7.174 7.760
52 0.376 0.215 7.205 7.796
53 0.376 0.216 7.214 7.806
54 0.376 0.215 7.201 7.792
55 0.377 0.216 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.207 7.795
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.203 7.797
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.205 7.801
63 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.146 0.612 0.344 2.101
66 1.133 0.612 0.337 2.081
67 1.133 0.685 0.333 2.151
68 1.161 0.616 0.344 2.121
69 0.147 0.641 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.621 0.000 0.776
72 0.155 0.624 0.000 0.779
73 0.523 0.692 0.107 1.322
--------------------------------------------------
tot 29.39 21.39 462.30 513.08
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): 6129.470
User time (sec): 5038.099
System time (sec): 1091.371
Elapsed time (sec): 6134.408
Maximum memory used (kb): 219996.
Average memory used (kb): N/A
Minor page faults: 554369
Major page faults: 7
Voluntary context switches: 3435