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 2023.06.07 01:00:16
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 = 100
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
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
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 = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 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
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
-----------------------------------------------------------------------------
| |
| ----> 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 S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.672 0.669 0.010- 10 2.77 11 2.77 2 2.77 3 2.77 7 2.78 5 2.78 18 2.79 19 2.80
17 2.80
2 0.422 0.919 0.010- 8 2.76 4 2.77 15 2.77 1 2.77 3 2.77 11 2.78 19 2.80 23 2.80
21 2.81
3 0.422 0.669 0.010- 14 2.77 12 2.77 7 2.77 1 2.77 2 2.77 4 2.77 26 2.79 19 2.79
25 2.81
4 0.172 0.919 0.009- 8 2.76 6 2.76 2 2.77 9 2.77 3 2.77 12 2.78 26 2.80 32 2.80
23 2.81
5 0.922 0.419 0.009- 6 2.77 16 2.77 8 2.77 7 2.77 10 2.78 1 2.78 24 2.79 20 2.80
18 2.80
6 0.923 0.169 0.009- 4 2.76 8 2.76 9 2.77 5 2.77 7 2.78 13 2.78 32 2.80 24 2.80
29 2.82
7 0.672 0.419 0.010- 13 2.77 14 2.77 3 2.77 5 2.77 1 2.78 6 2.78 18 2.79 29 2.79
25 2.81
8 0.172 0.168 0.009- 4 2.76 2 2.76 6 2.76 5 2.77 15 2.78 16 2.78 24 2.80 23 2.81
22 2.83
9 0.922 0.919 0.010- 6 2.77 13 2.77 11 2.77 4 2.77 12 2.77 10 2.77 28 2.79 32 2.80
30 2.81
10 0.922 0.669 0.010- 11 2.77 1 2.77 12 2.77 9 2.77 5 2.78 16 2.78 20 2.79 28 2.80
17 2.81
11 0.672 0.919 0.010- 13 2.77 10 2.77 9 2.77 1 2.77 15 2.77 2 2.78 17 2.80 21 2.80
30 2.80
12 0.172 0.669 0.010- 10 2.77 3 2.77 16 2.77 9 2.77 14 2.77 4 2.78 26 2.79 28 2.79
27 2.82
13 0.672 0.169 0.010- 11 2.77 15 2.77 7 2.77 9 2.77 14 2.77 6 2.78 29 2.78 30 2.79
31 2.83
14 0.422 0.419 0.011- 15 2.77 16 2.77 13 2.77 7 2.77 3 2.77 12 2.77 25 2.80 27 2.80
31 2.81
15 0.422 0.169 0.010- 16 2.77 14 2.77 13 2.77 11 2.77 2 2.77 8 2.78 21 2.79 22 2.79
31 2.83
16 0.172 0.419 0.010- 15 2.77 14 2.77 12 2.77 5 2.77 10 2.78 8 2.78 20 2.79 22 2.80
27 2.82
17 0.755 0.753 0.089- 36 2.76 40 2.77 21 2.77 30 2.77 28 2.77 20 2.77 19 2.77 38 2.77
18 2.77 11 2.80 1 2.80 10 2.81
18 0.755 0.503 0.088- 44 2.76 36 2.76 41 2.77 19 2.77 25 2.77 29 2.77 20 2.77 17 2.77
24 2.78 7 2.79 1 2.79 5 2.80
19 0.505 0.753 0.089- 41 2.76 45 2.77 18 2.77 23 2.77 26 2.77 17 2.77 38 2.77 25 2.78
21 2.78 3 2.79 1 2.80 2 2.80
20 0.005 0.503 0.088- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 24 2.77 18 2.77 22 2.78
27 2.78 16 2.79 10 2.79 5 2.80
21 0.506 0.003 0.089- 38 2.76 30 2.76 17 2.77 22 2.77 23 2.77 39 2.77 31 2.77 19 2.78
37 2.78 15 2.79 11 2.80 2 2.81
22 0.256 0.253 0.089- 35 2.75 39 2.75 31 2.76 27 2.76 21 2.77 24 2.78 20 2.78 23 2.78
15 2.79 16 2.80 8 2.83 33 2.85
23 0.256 0.003 0.089- 45 2.75 24 2.77 19 2.77 46 2.77 39 2.77 32 2.77 21 2.77 26 2.78
22 2.78 2 2.80 8 2.81 4 2.81
24 0.006 0.252 0.088- 44 2.76 23 2.77 32 2.77 35 2.77 46 2.77 20 2.77 22 2.78 18 2.78
29 2.78 5 2.79 8 2.80 6 2.80
25 0.505 0.502 0.090- 41 2.75 31 2.76 27 2.76 43 2.77 29 2.77 18 2.77 26 2.77 19 2.78
42 2.79 14 2.80 3 2.81 7 2.81
26 0.255 0.752 0.088- 47 2.77 45 2.77 28 2.77 27 2.77 19 2.77 32 2.77 25 2.77 23 2.78
43 2.79 3 2.79 12 2.79 4 2.80
27 0.256 0.502 0.090- 34 2.75 31 2.76 43 2.76 22 2.76 25 2.76 26 2.77 20 2.78 28 2.78
14 2.80 33 2.81 16 2.82 12 2.82
28 0.005 0.753 0.088- 34 2.76 47 2.77 26 2.77 20 2.77 17 2.77 32 2.78 30 2.78 40 2.78
27 2.78 12 2.79 9 2.79 10 2.80
29 0.755 0.253 0.089- 44 2.75 48 2.76 25 2.77 30 2.77 31 2.77 32 2.77 18 2.77 24 2.78
13 2.78 7 2.79 42 2.82 6 2.82
30 0.755 0.003 0.089- 40 2.75 21 2.76 48 2.77 29 2.77 17 2.77 31 2.77 28 2.78 32 2.78
37 2.78 13 2.79 11 2.80 9 2.81
31 0.505 0.254 0.090- 37 2.75 27 2.76 22 2.76 25 2.76 42 2.77 29 2.77 30 2.77 21 2.77
33 2.79 14 2.81 15 2.83 13 2.83
32 0.005 0.003 0.089- 47 2.75 24 2.77 29 2.77 23 2.77 26 2.77 28 2.78 46 2.78 30 2.78
48 2.78 9 2.80 4 2.80 6 2.80
33 0.340 0.338 0.170- 42 2.74 43 2.75 51 2.76 37 2.77 50 2.78 34 2.78 39 2.79 31 2.79
35 2.80 49 2.81 27 2.81 22 2.85
34 0.087 0.587 0.166- 27 2.75 20 2.76 28 2.76 36 2.76 35 2.77 40 2.77 53 2.78 33 2.78
43 2.78 47 2.79 51 2.80 55 2.81
35 0.089 0.336 0.166- 22 2.75 39 2.76 46 2.76 20 2.77 24 2.77 34 2.77 44 2.77 36 2.78
51 2.79 33 2.80 57 2.81 58 2.81
36 0.838 0.586 0.166- 17 2.76 34 2.76 18 2.76 20 2.77 41 2.77 44 2.77 35 2.78 40 2.78
38 2.79 58 2.79 64 2.81 55 2.81
37 0.588 0.086 0.168- 31 2.75 38 2.76 40 2.77 39 2.77 42 2.77 33 2.77 48 2.77 30 2.78
21 2.78 56 2.79 52 2.82 50 2.82
38 0.587 0.838 0.167- 21 2.76 37 2.76 39 2.77 17 2.77 19 2.77 45 2.77 41 2.78 40 2.78
36 2.79 64 2.79 61 2.81 56 2.82
39 0.338 0.088 0.167- 22 2.75 35 2.76 37 2.77 38 2.77 23 2.77 21 2.77 46 2.77 45 2.78
33 2.79 61 2.80 50 2.81 57 2.81
40 0.838 0.837 0.166- 30 2.75 17 2.77 37 2.77 47 2.77 34 2.77 48 2.77 38 2.78 28 2.78
36 2.78 55 2.79 54 2.81 56 2.82
41 0.589 0.587 0.166- 25 2.75 19 2.76 36 2.77 18 2.77 38 2.78 43 2.78 62 2.78 44 2.78
42 2.78 45 2.78 60 2.78 64 2.81
42 0.588 0.336 0.168- 33 2.74 60 2.76 48 2.77 37 2.77 31 2.77 43 2.77 41 2.78 44 2.78
25 2.79 52 2.81 29 2.82 49 2.87
43 0.338 0.587 0.167- 33 2.75 27 2.76 25 2.77 42 2.77 45 2.77 41 2.78 34 2.78 62 2.78
47 2.78 26 2.79 53 2.79 49 2.88
44 0.839 0.336 0.166- 29 2.75 18 2.76 46 2.76 48 2.76 24 2.76 36 2.77 35 2.77 41 2.78
60 2.78 42 2.78 58 2.81 59 2.82
45 0.337 0.837 0.166- 62 2.72 23 2.75 47 2.77 19 2.77 46 2.77 26 2.77 38 2.77 43 2.77
39 2.78 41 2.78 61 2.83 63 2.83
46 0.088 0.087 0.167- 44 2.76 35 2.76 45 2.77 47 2.77 23 2.77 24 2.77 48 2.77 39 2.77
32 2.78 63 2.79 57 2.80 59 2.81
47 0.087 0.838 0.166- 32 2.75 53 2.76 45 2.77 28 2.77 46 2.77 48 2.77 26 2.77 40 2.77
43 2.78 34 2.79 63 2.82 54 2.83
48 0.838 0.088 0.167- 44 2.76 29 2.76 42 2.77 30 2.77 47 2.77 37 2.77 46 2.77 40 2.77
32 2.78 54 2.80 59 2.81 52 2.83
49 0.419 0.422 0.250- 65 2.20 51 2.80 33 2.81 50 2.81 53 2.81 52 2.82 60 2.84 62 2.86
42 2.87 43 2.88
50 0.421 0.168 0.247- 61 2.72 56 2.75 57 2.76 33 2.78 52 2.80 39 2.81 49 2.81 51 2.81
37 2.82
51 0.167 0.421 0.246- 58 2.73 57 2.75 55 2.76 33 2.76 35 2.79 49 2.80 34 2.80 53 2.81
50 2.81
52 0.673 0.168 0.247- 54 2.73 56 2.75 59 2.76 50 2.80 42 2.81 60 2.81 37 2.82 49 2.82
48 2.83
53 0.165 0.675 0.244- 54 2.73 55 2.75 47 2.76 63 2.77 34 2.78 43 2.79 51 2.81 49 2.81
62 2.84
54 0.920 0.922 0.246- 53 2.73 52 2.73 56 2.77 63 2.77 59 2.77 55 2.77 48 2.80 40 2.81
47 2.83
55 0.919 0.672 0.245- 53 2.75 64 2.75 51 2.76 56 2.76 58 2.77 54 2.77 40 2.79 36 2.81
34 2.81
56 0.671 0.921 0.246- 52 2.75 50 2.75 64 2.76 55 2.76 54 2.77 61 2.77 37 2.79 38 2.82
40 2.82
57 0.170 0.171 0.246- 51 2.75 63 2.76 50 2.76 59 2.76 61 2.77 58 2.77 46 2.80 35 2.81
39 2.81
58 0.920 0.421 0.245- 60 2.72 51 2.73 57 2.77 64 2.77 55 2.77 59 2.77 36 2.79 44 2.81
35 2.81
59 0.921 0.171 0.246- 60 2.74 63 2.74 57 2.76 52 2.76 54 2.77 58 2.77 48 2.81 46 2.81
44 2.82
60 0.675 0.420 0.245- 58 2.72 59 2.74 42 2.76 64 2.77 44 2.78 41 2.78 52 2.81 49 2.84
62 2.86
61 0.420 0.923 0.246- 62 2.71 50 2.72 57 2.77 56 2.77 64 2.78 63 2.79 39 2.80 38 2.81
45 2.83
62 0.419 0.679 0.244- 61 2.71 45 2.72 63 2.75 64 2.76 41 2.78 43 2.78 53 2.84 60 2.86
49 2.86
63 0.168 0.923 0.246- 59 2.74 62 2.75 57 2.76 54 2.77 53 2.77 61 2.79 46 2.79 47 2.82
45 2.83
64 0.672 0.672 0.245- 55 2.75 56 2.76 62 2.76 58 2.77 60 2.77 61 2.78 38 2.79 36 2.81
41 2.81
65 0.435 0.482 0.321- 69 1.45 70 1.56 68 1.68 49 2.20
66 0.290 0.443 0.366- 68 0.97
67 0.599 0.276 0.328- 70 1.01
68 0.288 0.519 0.349- 66 0.97 65 1.68
69 0.436 0.610 0.330- 65 1.45
70 0.557 0.363 0.348- 67 1.01 65 1.56
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 : 3092.6657
direct lattice vectors reciprocal lattice vectors
11.086898000 0.000000000 0.000000000 0.090196555 -0.052074998 0.000000000
5.543448440 9.601535640 0.000000000 0.000000000 0.104150007 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086898000 29.052414000 0.104150007 0.104150007 0.034420548
position of ions in fractional coordinates (direct lattice)
0.672062320 0.669305110 0.009857390
0.421853870 0.919282420 0.009788230
0.422085000 0.668919860 0.009976730
0.172099690 0.919471010 0.009449830
0.922445260 0.418656930 0.009402700
0.922786650 0.168636670 0.009141480
0.672054910 0.418887550 0.009931970
0.172303790 0.168346610 0.009254220
0.922060290 0.919373600 0.009584510
0.921943740 0.669259160 0.009583740
0.672269700 0.919179010 0.009885180
0.172007960 0.669085310 0.009715920
0.672051900 0.169049270 0.010316640
0.422153510 0.418910440 0.010610030
0.422200890 0.169167730 0.010344070
0.172438660 0.418827800 0.010055300
0.754987430 0.753058570 0.088894490
0.754921770 0.502808360 0.088476840
0.505097980 0.752593730 0.088778800
0.005116980 0.502971420 0.088417510
0.505620450 0.002845980 0.088987520
0.256153060 0.253083120 0.089302710
0.255551410 0.002727610 0.088995500
0.006093410 0.252292880 0.088312420
0.505322430 0.502143280 0.089611160
0.255153720 0.752483450 0.088472750
0.255981690 0.502237890 0.089712560
0.005111160 0.752862420 0.088464990
0.754986830 0.252668350 0.088767760
0.754789800 0.003178150 0.089107730
0.504789180 0.253500140 0.090498360
0.005258020 0.003085910 0.088589130
0.340045090 0.338137530 0.169808750
0.087395100 0.586588400 0.166115630
0.088932640 0.336114870 0.166048940
0.838324610 0.586159840 0.166042420
0.588171270 0.086469390 0.167516360
0.587322320 0.837543340 0.166616200
0.337856990 0.087934450 0.166688380
0.837850450 0.837207230 0.166446530
0.588540100 0.586623070 0.166307300
0.587850060 0.336418130 0.168470210
0.338217500 0.586573310 0.167144160
0.838865640 0.335843200 0.165643930
0.337209000 0.837355920 0.166194250
0.087937900 0.087298660 0.166600450
0.087472370 0.837872500 0.166012820
0.837691570 0.087548770 0.166637200
0.418632660 0.422232890 0.250098290
0.420573090 0.167723560 0.247074900
0.166590240 0.421180040 0.245663590
0.673112880 0.167748800 0.247386100
0.165081240 0.675452700 0.244325250
0.919654020 0.921779680 0.245940560
0.919367260 0.671664190 0.245441050
0.670597950 0.921015610 0.246327960
0.169820900 0.171334170 0.246065830
0.920339990 0.421188280 0.245300520
0.920863500 0.170926130 0.245986400
0.675422390 0.419815390 0.244643700
0.420108130 0.922755150 0.246057000
0.419469970 0.678953850 0.243810990
0.168311290 0.923455800 0.246029440
0.671580860 0.671925840 0.245332680
0.434681730 0.482100520 0.321117610
0.290079290 0.443069600 0.366466970
0.599448580 0.275901560 0.328473950
0.287906580 0.519102340 0.349111810
0.436018430 0.610171570 0.330143740
0.557142840 0.362583960 0.348238920
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
----------------------------------------------------------------------------------------
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)
0.030065518 -0.017358333 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716669 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716669 0.034716669 0.034420548
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= 440
number of dos NEDOS = 301 number of ions NIONS = 70
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 1 2 3
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 = 100; 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 = 0.5000 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 = 0.13E+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 32.07 1.00 16.00
Ionic Valenz
ZVAL = 10.00 6.00 1.00 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 = 666.0000 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 = 0.57E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.18 298.15
Fermi-wavevector in a.u.,A,eV,Ry = 0.981270 1.854332 13.100929 0.962891
Thomas-Fermi vector in A = 2.112264
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 = F correct potential (dipole corrections)
IDIPOL = 0 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 107
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
11.086898000 0.000000000 0.000000000 0.090196555 -0.052074998 0.000000000
5.543448440 9.601535640 0.000000000 0.000000000 0.104150007 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086898000 29.052414000 0.104150007 0.104150007 0.034420548
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735834 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.67206232 0.66930511 0.00985739
0.42185387 0.91928242 0.00978823
0.42208500 0.66891986 0.00997673
0.17209969 0.91947101 0.00944983
0.92244526 0.41865693 0.00940270
0.92278665 0.16863667 0.00914148
0.67205491 0.41888755 0.00993197
0.17230379 0.16834661 0.00925422
0.92206029 0.91937360 0.00958451
0.92194374 0.66925916 0.00958374
0.67226970 0.91917901 0.00988518
0.17200796 0.66908531 0.00971592
0.67205190 0.16904927 0.01031664
0.42215351 0.41891044 0.01061003
0.42220089 0.16916773 0.01034407
0.17243866 0.41882780 0.01005530
0.75498743 0.75305857 0.08889449
0.75492177 0.50280836 0.08847684
0.50509798 0.75259373 0.08877880
0.00511698 0.50297142 0.08841751
0.50562045 0.00284598 0.08898752
0.25615306 0.25308312 0.08930271
0.25555141 0.00272761 0.08899550
0.00609341 0.25229288 0.08831242
0.50532243 0.50214328 0.08961116
0.25515372 0.75248345 0.08847275
0.25598169 0.50223789 0.08971256
0.00511116 0.75286242 0.08846499
0.75498683 0.25266835 0.08876776
0.75478980 0.00317815 0.08910773
0.50478918 0.25350014 0.09049836
0.00525802 0.00308591 0.08858913
0.34004509 0.33813753 0.16980875
0.08739510 0.58658840 0.16611563
0.08893264 0.33611487 0.16604894
0.83832461 0.58615984 0.16604242
0.58817127 0.08646939 0.16751636
0.58732232 0.83754334 0.16661620
0.33785699 0.08793445 0.16668838
0.83785045 0.83720723 0.16644653
0.58854010 0.58662307 0.16630730
0.58785006 0.33641813 0.16847021
0.33821750 0.58657331 0.16714416
0.83886564 0.33584320 0.16564393
0.33720900 0.83735592 0.16619425
0.08793790 0.08729866 0.16660045
0.08747237 0.83787250 0.16601282
0.83769157 0.08754877 0.16663720
0.41863266 0.42223289 0.25009829
0.42057309 0.16772356 0.24707490
0.16659024 0.42118004 0.24566359
0.67311288 0.16774880 0.24738610
0.16508124 0.67545270 0.24432525
0.91965402 0.92177968 0.24594056
0.91936726 0.67166419 0.24544105
0.67059795 0.92101561 0.24632796
0.16982090 0.17133417 0.24606583
0.92033999 0.42118828 0.24530052
0.92086350 0.17092613 0.24598640
0.67542239 0.41981539 0.24464370
0.42010813 0.92275515 0.24605700
0.41946997 0.67895385 0.24381099
0.16831129 0.92345580 0.24602944
0.67158086 0.67192584 0.24533268
0.43468173 0.48210052 0.32111761
0.29007929 0.44306960 0.36646697
0.59944858 0.27590156 0.32847395
0.28790658 0.51910234 0.34911181
0.43601843 0.61017157 0.33014374
0.55714284 0.36258396 0.34823892
position of ions in cartesian coordinates (Angst):
11.16134476 6.42635687 0.28638098
9.77304552 8.82652292 0.28437171
8.38773610 6.42265788 0.28984809
7.00509184 8.82833367 0.27454037
12.54785961 4.01974943 0.27317113
11.16567015 1.61917100 0.26558206
9.77308577 4.02196374 0.28854770
2.84353530 1.61638598 0.26885743
15.31928853 8.82739839 0.27845315
13.93149985 6.42591568 0.27843078
12.54880704 8.82553002 0.28718834
5.61607463 6.42424645 0.28227093
8.38808678 1.62313259 0.29972330
7.00258133 4.02218352 0.30824698
5.61867079 1.62426999 0.30052020
4.23356015 4.02139005 0.29213074
12.54500998 7.23051870 2.58259953
11.15703288 4.82773239 2.57046579
9.77193432 7.22605552 2.57923845
2.84492757 4.82929802 2.56874211
5.62153890 0.02732578 2.58530227
4.24289608 2.42998660 2.59445930
2.84839278 0.02618924 2.58553411
1.46612959 2.42239908 2.56568899
8.38606362 4.82134660 2.60342052
7.00021647 7.22499666 2.57034696
5.62217273 4.82225500 2.60636643
4.23012092 7.22863536 2.57012151
9.77111595 2.42600417 2.57891771
8.38589543 0.03051512 2.58879466
7.00181111 2.43399063 2.62919582
0.07540171 0.02962947 2.57372808
5.64449319 3.24663955 4.93335411
4.22066311 5.63214943 4.82606005
2.84922256 3.22721890 4.82412255
12.54376629 5.62803459 4.82393313
7.00033348 0.83023893 4.86675464
11.15446098 8.04170223 4.84060282
4.23324608 0.84430576 4.84269982
13.93017759 8.03847506 4.83567350
9.77699880 5.63248231 4.83162853
8.38235021 3.23013067 4.89446629
7.00142182 5.63200454 4.85594133
11.16214725 3.22461045 4.81235603
8.38044116 8.03990271 4.82834416
1.45889415 0.83820120 4.84014525
5.61450025 8.04486267 4.82307318
9.77272308 0.84060264 4.84121292
6.98196386 4.05408414 7.26595906
5.59261786 1.61040374 7.17812228
4.18175883 4.04397516 7.13712032
8.39264067 1.61064608 7.18716340
5.57457609 6.48538317 7.09823831
15.30594844 8.85050045 7.14516697
13.91626684 6.44900766 7.13065500
12.54045362 8.84316420 7.15642187
2.83256913 1.64507114 7.14880636
12.53855111 4.04405428 7.12657226
11.15703989 1.64115333 7.14649873
9.81556411 4.03087243 7.10749005
9.77294158 8.85986646 7.14854983
8.41436643 6.51899959 7.08329782
6.98517972 8.86659378 7.14774915
11.17053474 6.45151990 7.12750659
7.49177138 4.62890532 9.32924175
5.67221298 4.25414856 10.64675013
8.17547134 2.64907866 9.54296118
6.06960794 4.98417962 10.14254084
8.21654650 5.85858408 9.59147261
8.18695133 3.48136281 10.11718127
--------------------------------------------------------------------------------------------------------
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 105933. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14080. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 31680. 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 666.0000000 magnetization 70.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4857 (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 : 8816
total energy-change (2. order) : 0.4195912E+04 (-0.2505036E+05)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408848.97985939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.46623515
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00113422
eigenvalues EBANDS = 2490.20340533
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4195.91181292 eV
energy without entropy = 4195.91294713 energy(sigma->0) = 4195.91219099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.4291743E+04 (-0.3888511E+04)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408848.97985939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.46623515
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00158356
eigenvalues EBANDS = -1801.53883678
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.83087854 eV
energy without entropy = -95.82929497 energy(sigma->0) = -95.83035068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.3181036E+03 (-0.2968353E+03)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408848.97985939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.46623515
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00011405
eigenvalues EBANDS = -2119.64394671
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93451896 eV
energy without entropy = -413.93440491 energy(sigma->0) = -413.93448094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8537416E+01 (-0.8413618E+01)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408848.97985939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.46623515
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00272127
eigenvalues EBANDS = -2128.18419796
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.47193489 eV
energy without entropy = -422.47465616 energy(sigma->0) = -422.47284198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.2910321E+00 (-0.2898533E+00)
number of electron 666.0000008 magnetization 66.9680098
augmentation part 188.0369121 magnetization 52.0812669
Broyden mixing:
rms(total) = 0.98290E+01 rms(broyden)= 0.98286E+01
rms(prec ) = 0.98928E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408848.97985939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.46623515
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00280683
eigenvalues EBANDS = -2128.47531559
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.76296696 eV
energy without entropy = -422.76577379 energy(sigma->0) = -422.76390257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9473
total energy-change (2. order) : 0.4666689E+02 (-0.9300030E+01)
number of electron 666.0000009 magnetization 63.7587667
augmentation part 197.7206230 magnetization 46.1969915
Broyden mixing:
rms(total) = 0.66317E+01 rms(broyden)= 0.66315E+01
rms(prec ) = 0.68269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
1.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408118.17455196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78190107
PAW double counting = 51707.97876072 -49997.06515737
entropy T*S EENTRO = 0.00630287
eigenvalues EBANDS = -2722.18393440
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.09607256 eV
energy without entropy = -376.10237544 energy(sigma->0) = -376.09817352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9797
total energy-change (2. order) :-0.1177497E+03 (-0.1492556E+02)
number of electron 666.0000009 magnetization 60.8888309
augmentation part 194.0433195 magnetization 50.4690984
Broyden mixing:
rms(total) = 0.89778E+01 rms(broyden)= 0.89777E+01
rms(prec ) = 0.10226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
1.4300 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408943.60813827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.20510502
PAW double counting = 56811.71794319 -55147.35147973
entropy T*S EENTRO = 0.00056477
eigenvalues EBANDS = -1958.37032638
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.84572489 eV
energy without entropy = -493.84628966 energy(sigma->0) = -493.84591315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.1023149E+03 (-0.6055498E+01)
number of electron 666.0000009 magnetization 59.3399483
augmentation part 200.3971206 magnetization 46.0953605
Broyden mixing:
rms(total) = 0.49320E+01 rms(broyden)= 0.49318E+01
rms(prec ) = 0.58518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8790
1.8109 0.5277 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408385.63227658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.25247789
PAW double counting = 59890.99940231 -58260.37908208
entropy T*S EENTRO = -0.01373056
eigenvalues EBANDS = -2384.31817826
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.53078077 eV
energy without entropy = -391.51705021 energy(sigma->0) = -391.52620391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9968
total energy-change (2. order) :-0.2907716E+02 (-0.4053284E+01)
number of electron 666.0000009 magnetization 57.2753766
augmentation part 200.0667647 magnetization 46.9184769
Broyden mixing:
rms(total) = 0.63861E+01 rms(broyden)= 0.63859E+01
rms(prec ) = 0.85998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8346
2.1598 0.7121 0.3155 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408272.53359457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54569141
PAW double counting = 60820.57580629 -59196.43845094
entropy T*S EENTRO = -0.00440075
eigenvalues EBANDS = -2522.31359643
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.60793849 eV
energy without entropy = -420.60353775 energy(sigma->0) = -420.60647158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) : 0.3534723E+02 (-0.3009172E+01)
number of electron 666.0000009 magnetization 55.5531109
augmentation part 200.6871588 magnetization 38.9935614
Broyden mixing:
rms(total) = 0.47050E+01 rms(broyden)= 0.47048E+01
rms(prec ) = 0.55412E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
2.3345 0.7497 0.2834 0.2834 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408354.58154893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.90721660
PAW double counting = 61682.02248151 -60063.42628238
entropy T*S EENTRO = -0.00760802
eigenvalues EBANDS = -2400.73557505
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26070976 eV
energy without entropy = -385.25310174 energy(sigma->0) = -385.25817375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9369
total energy-change (2. order) : 0.2402991E+02 (-0.6631890E+00)
number of electron 666.0000009 magnetization 54.9044880
augmentation part 200.7263559 magnetization 40.2971679
Broyden mixing:
rms(total) = 0.23034E+01 rms(broyden)= 0.23033E+01
rms(prec ) = 0.25279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6945
2.0950 0.6694 0.6694 0.3063 0.3063 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408417.46935799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46699726
PAW double counting = 62278.28447955 -60663.68746456
entropy T*S EENTRO = -0.00715654
eigenvalues EBANDS = -2312.37889928
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.23079506 eV
energy without entropy = -361.22363852 energy(sigma->0) = -361.22840955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10019
total energy-change (2. order) :-0.3704251E+01 (-0.6846503E+00)
number of electron 666.0000009 magnetization 53.9196334
augmentation part 200.6070227 magnetization 39.2586336
Broyden mixing:
rms(total) = 0.19064E+01 rms(broyden)= 0.19063E+01
rms(prec ) = 0.20693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
2.0258 0.7522 0.7522 0.4565 0.2749 0.2749 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408385.75539497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.84949951
PAW double counting = 61564.67223898 -59942.13124257
entropy T*S EENTRO = -0.00974652
eigenvalues EBANDS = -2353.12100713
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.93504619 eV
energy without entropy = -364.92529967 energy(sigma->0) = -364.93179735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9875
total energy-change (2. order) :-0.1381222E+01 (-0.2481343E+00)
number of electron 666.0000009 magnetization 52.0606622
augmentation part 200.2787556 magnetization 36.8746540
Broyden mixing:
rms(total) = 0.14045E+01 rms(broyden)= 0.14045E+01
rms(prec ) = 0.15041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6693
2.0717 0.8347 0.8347 0.6792 0.2993 0.2993 0.1212 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408420.87087744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.01818489
PAW double counting = 61443.83838910 -59819.70432806
entropy T*S EENTRO = -0.00628641
eigenvalues EBANDS = -2319.15195714
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.31626855 eV
energy without entropy = -366.30998214 energy(sigma->0) = -366.31417308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9972
total energy-change (2. order) :-0.2126408E+01 (-0.1479044E+00)
number of electron 666.0000009 magnetization 50.0612210
augmentation part 199.9586706 magnetization 34.4834328
Broyden mixing:
rms(total) = 0.11238E+01 rms(broyden)= 0.11238E+01
rms(prec ) = 0.12006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
2.0600 0.9559 0.9559 0.5693 0.5693 0.2874 0.2874 0.1213 0.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408504.89208036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.12429043
PAW double counting = 61585.82784636 -59963.02960716
entropy T*S EENTRO = -0.00482428
eigenvalues EBANDS = -2234.02890831
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.44267681 eV
energy without entropy = -368.43785253 energy(sigma->0) = -368.44106872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.4047811E+01 (-0.1265583E+00)
number of electron 666.0000009 magnetization 47.9388182
augmentation part 199.6447838 magnetization 32.8296394
Broyden mixing:
rms(total) = 0.11716E+01 rms(broyden)= 0.11716E+01
rms(prec ) = 0.12947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6633
1.9488 1.0967 1.0967 0.6157 0.6157 0.3465 0.2917 0.2917 0.1213 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408557.30225759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.94753846
PAW double counting = 61520.11729733 -59896.74724880
entropy T*S EENTRO = 0.00244333
eigenvalues EBANDS = -2184.06886682
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.49048758 eV
energy without entropy = -372.49293091 energy(sigma->0) = -372.49130202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.2917711E+01 (-0.1171515E+00)
number of electron 666.0000009 magnetization 45.2609573
augmentation part 199.4819051 magnetization 30.6991792
Broyden mixing:
rms(total) = 0.88355E+00 rms(broyden)= 0.88352E+00
rms(prec ) = 0.95171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
1.8036 1.8036 0.9937 0.6624 0.5861 0.5861 0.2940 0.2940 0.1213 0.2493
0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408578.96438610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.28387727
PAW double counting = 61361.75062085 -59737.06319090
entropy T*S EENTRO = -0.00116339
eigenvalues EBANDS = -2164.97456329
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.40819904 eV
energy without entropy = -375.40703566 energy(sigma->0) = -375.40781125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10509
total energy-change (2. order) :-0.3907627E+01 (-0.1042423E+00)
number of electron 666.0000009 magnetization 42.6656516
augmentation part 199.5106162 magnetization 28.6349285
Broyden mixing:
rms(total) = 0.77095E+00 rms(broyden)= 0.77092E+00
rms(prec ) = 0.81793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
2.0365 2.0365 0.9277 0.7652 0.6054 0.6054 0.4226 0.2927 0.2927 0.1213
0.2277 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408583.93407667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.66841590
PAW double counting = 61224.92681558 -59599.41303086
entropy T*S EENTRO = -0.00390918
eigenvalues EBANDS = -2162.12064689
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.31582560 eV
energy without entropy = -379.31191642 energy(sigma->0) = -379.31452254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.2563054E+01 (-0.7775591E-01)
number of electron 666.0000009 magnetization 40.1952705
augmentation part 199.5369258 magnetization 26.9379343
Broyden mixing:
rms(total) = 0.67637E+00 rms(broyden)= 0.67635E+00
rms(prec ) = 0.71882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
2.1384 2.1384 0.9546 0.9546 0.6596 0.6596 0.5456 0.2933 0.2933 0.1213
0.2722 0.2172 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408591.01882763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.08059885
PAW double counting = 61193.17888166 -59567.73241544
entropy T*S EENTRO = -0.00779605
eigenvalues EBANDS = -2155.93992798
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.87888007 eV
energy without entropy = -381.87108403 energy(sigma->0) = -381.87628139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.2473814E+01 (-0.6097105E-01)
number of electron 666.0000009 magnetization 37.3644576
augmentation part 199.5312540 magnetization 25.0363222
Broyden mixing:
rms(total) = 0.58184E+00 rms(broyden)= 0.58183E+00
rms(prec ) = 0.59548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
2.2201 2.2201 1.0340 1.0340 0.6863 0.6863 0.5522 0.2930 0.2930 0.1213
0.3401 0.2837 0.2142 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408598.47225713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.28065990
PAW double counting = 61240.09699296 -59615.29871994
entropy T*S EENTRO = -0.01426216
eigenvalues EBANDS = -2148.50571471
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.35269456 eV
energy without entropy = -384.33843240 energy(sigma->0) = -384.34794051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) :-0.3066581E+01 (-0.7358530E-01)
number of electron 666.0000009 magnetization 31.9381595
augmentation part 199.5028084 magnetization 20.7556867
Broyden mixing:
rms(total) = 0.51875E+00 rms(broyden)= 0.51874E+00
rms(prec ) = 0.53193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
2.8952 2.1192 1.2771 1.2771 0.6876 0.6876 0.5722 0.5722 0.3552 0.2932
0.2932 0.1213 0.2530 0.2126 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408605.88476404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.99572930
PAW double counting = 61283.23064691 -59659.00182059
entropy T*S EENTRO = -0.01773269
eigenvalues EBANDS = -2141.30194101
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41927561 eV
energy without entropy = -387.40154292 energy(sigma->0) = -387.41336472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12504
total energy-change (2. order) :-0.4403111E+01 (-0.1975016E+00)
number of electron 666.0000009 magnetization 25.6291970
augmentation part 199.4898247 magnetization 16.4927427
Broyden mixing:
rms(total) = 0.51559E+00 rms(broyden)= 0.51558E+00
rms(prec ) = 0.54546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
4.6365 2.0775 1.5114 1.5114 0.6775 0.6775 0.6493 0.5391 0.4772 0.2932
0.2932 0.1213 0.2890 0.2390 0.2105 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408605.90774179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.79676242
PAW double counting = 61282.73034115 -59658.87865132
entropy T*S EENTRO = -0.01141181
eigenvalues EBANDS = -2142.11229149
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.82238632 eV
energy without entropy = -391.81097451 energy(sigma->0) = -391.81858239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12753
total energy-change (2. order) :-0.3834865E+01 (-0.1839158E+00)
number of electron 666.0000009 magnetization 22.2376726
augmentation part 199.4630086 magnetization 15.9255221
Broyden mixing:
rms(total) = 0.51947E+00 rms(broyden)= 0.51945E+00
rms(prec ) = 0.53931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
5.4284 2.1236 1.5863 1.5863 0.6819 0.6819 0.6586 0.5307 0.5307 0.2932
0.2932 0.3022 0.1213 0.2466 0.2110 0.2008 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408599.74264417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.76669195
PAW double counting = 61232.80009944 -59608.99718891
entropy T*S EENTRO = -0.02083951
eigenvalues EBANDS = -2149.02397694
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.65725163 eV
energy without entropy = -395.63641212 energy(sigma->0) = -395.65030513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11204
total energy-change (2. order) :-0.1864387E+01 (-0.4668865E-01)
number of electron 666.0000009 magnetization 21.0347113
augmentation part 199.4349697 magnetization 16.3498033
Broyden mixing:
rms(total) = 0.48583E+00 rms(broyden)= 0.48582E+00
rms(prec ) = 0.49249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
5.3533 2.1079 1.5699 1.5699 0.6814 0.6814 0.6642 0.5341 0.5341 0.2932
0.2932 0.3074 0.1213 0.2483 0.2113 0.2008 0.1799 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408591.58204673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.15239600
PAW double counting = 61186.47165998 -59562.51447266
entropy T*S EENTRO = -0.02047562
eigenvalues EBANDS = -2157.58930596
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.52163847 eV
energy without entropy = -397.50116286 energy(sigma->0) = -397.51481327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.6123370E+00 (-0.7345098E-02)
number of electron 666.0000009 magnetization 22.2589921
augmentation part 199.4321669 magnetization 18.1740991
Broyden mixing:
rms(total) = 0.47941E+00 rms(broyden)= 0.47941E+00
rms(prec ) = 0.48492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
5.2603 2.0658 1.5505 1.5505 0.6845 0.6835 0.6835 0.6655 0.5547 0.5547
0.2932 0.2932 0.3139 0.1213 0.2469 0.2280 0.2130 0.1996 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408587.79657643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.59500104
PAW double counting = 61170.37019709 -59546.36737216
entropy T*S EENTRO = -0.01661128
eigenvalues EBANDS = -2161.47922030
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.13397552 eV
energy without entropy = -398.11736425 energy(sigma->0) = -398.12843843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10005
total energy-change (2. order) : 0.2547169E+00 (-0.2935164E-02)
number of electron 666.0000009 magnetization 23.2780634
augmentation part 199.4487644 magnetization 18.5368100
Broyden mixing:
rms(total) = 0.47590E+00 rms(broyden)= 0.47590E+00
rms(prec ) = 0.48256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8681
5.1548 2.0494 1.4314 1.5502 1.5502 0.6871 0.6871 0.6657 0.5322 0.5322
0.3448 0.3448 0.2932 0.2932 0.1213 0.2908 0.2461 0.2116 0.2004 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408591.36449343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.82713717
PAW double counting = 61190.06203309 -59566.11526658
entropy T*S EENTRO = -0.02135021
eigenvalues EBANDS = -2157.82792521
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.87925866 eV
energy without entropy = -397.85790845 energy(sigma->0) = -397.87214192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10064
total energy-change (2. order) : 0.2335352E+00 (-0.1568175E-02)
number of electron 666.0000009 magnetization 25.6076031
augmentation part 199.4518105 magnetization 20.3250071
Broyden mixing:
rms(total) = 0.46668E+00 rms(broyden)= 0.46668E+00
rms(prec ) = 0.47317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9490
5.1124 3.3296 2.0430 1.5678 1.5678 0.7131 0.7131 0.6756 0.6037 0.6037
0.4843 0.4343 0.2932 0.2932 0.1213 0.2990 0.2479 0.2387 0.2117 0.2003
0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408594.18476130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.05988188
PAW double counting = 61203.62558132 -59579.69172170
entropy T*S EENTRO = -0.02292882
eigenvalues EBANDS = -2154.99238136
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.64572347 eV
energy without entropy = -397.62279465 energy(sigma->0) = -397.63808053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11163
total energy-change (2. order) : 0.1656641E+00 (-0.4136515E-02)
number of electron 666.0000009 magnetization 31.2430117
augmentation part 199.4552401 magnetization 24.7217837
Broyden mixing:
rms(total) = 0.47067E+00 rms(broyden)= 0.47066E+00
rms(prec ) = 0.48071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
6.0447 5.2412 2.0603 1.5868 1.5868 0.7711 0.7711 0.6528 0.6528 0.6993
0.4839 0.4839 0.2932 0.2932 0.3309 0.1213 0.2707 0.2469 0.2120 0.2003
0.1830 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408599.69672250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.30550526
PAW double counting = 61226.55525202 -59602.60235176
entropy T*S EENTRO = -0.02146187
eigenvalues EBANDS = -2149.58088706
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.48005939 eV
energy without entropy = -397.45859752 energy(sigma->0) = -397.47290543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13641
total energy-change (2. order) : 0.2943289E+00 (-0.1670390E-01)
number of electron 666.0000009 magnetization 32.3139899
augmentation part 199.4503468 magnetization 23.2479090
Broyden mixing:
rms(total) = 0.51050E+00 rms(broyden)= 0.51049E+00
rms(prec ) = 0.51812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0274
6.2907 5.2152 2.0579 1.5888 1.5888 0.7724 0.7724 0.6505 0.6505 0.6984
0.4875 0.4875 0.2932 0.2932 0.3311 0.1213 0.2710 0.2469 0.2121 0.2003
0.1834 0.1739 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408609.67993101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.00054784
PAW double counting = 61266.39741969 -59642.32523783
entropy T*S EENTRO = -0.01144126
eigenvalues EBANDS = -2140.12769442
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.18573047 eV
energy without entropy = -397.17428921 energy(sigma->0) = -397.18191672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10051
total energy-change (2. order) :-0.9072690E-01 (-0.7799152E-03)
number of electron 666.0000009 magnetization 20.1296757
augmentation part 199.4536757 magnetization 10.7037597
Broyden mixing:
rms(total) = 0.53277E+00 rms(broyden)= 0.53277E+00
rms(prec ) = 0.53959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
7.1485 2.1794 2.1794 2.0849 1.5243 1.5243 0.8247 0.8247 0.6721 0.6721
0.7503 0.5367 0.5367 0.2932 0.2932 0.3516 0.1213 0.3021 0.2587 0.2464
0.2115 0.2003 0.1789 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408611.35008454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.98204447
PAW double counting = 61277.58608114 -59653.51644664
entropy T*S EENTRO = -0.00966839
eigenvalues EBANDS = -2138.52898992
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.27645737 eV
energy without entropy = -397.26678898 energy(sigma->0) = -397.27323458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16292
total energy-change (2. order) :-0.1036208E+01 (-0.6994120E-01)
number of electron 666.0000009 magnetization 8.3429604
augmentation part 199.4227241 magnetization 4.2384895
Broyden mixing:
rms(total) = 0.56374E+00 rms(broyden)= 0.56370E+00
rms(prec ) = 0.57710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
9.6230 2.8408 2.8408 2.1086 1.4942 1.4942 0.9125 0.9125 0.6758 0.6758
0.6653 0.5920 0.5920 0.2932 0.2932 0.1213 0.3457 0.3457 0.2815 0.2595
0.2467 0.2117 0.2003 0.1789 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408585.64858504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.64725871
PAW double counting = 61127.47862441 -59503.20888092
entropy T*S EENTRO = -0.01578145
eigenvalues EBANDS = -2164.12590797
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.31266576 eV
energy without entropy = -398.29688430 energy(sigma->0) = -398.30740527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16446
total energy-change (2. order) :-0.1109108E+01 (-0.5618021E-01)
number of electron 666.0000009 magnetization -1.3141568
augmentation part 199.4338371 magnetization -2.5383992
Broyden mixing:
rms(total) = 0.43101E+00 rms(broyden)= 0.43098E+00
rms(prec ) = 0.45814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
15.2863 2.6551 2.6551 2.0798 1.3948 1.3948 0.9477 0.9477 0.6755 0.6755
0.6558 0.6127 0.6127 0.4619 0.3591 0.2932 0.2932 0.1213 0.2987 0.2712
0.2449 0.2291 0.2115 0.2003 0.1787 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408548.59910259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44082575
PAW double counting = 61015.68146158 -59391.49963506
entropy T*S EENTRO = 0.01199096
eigenvalues EBANDS = -2201.01792042
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.42177327 eV
energy without entropy = -399.43376423 energy(sigma->0) = -399.42577026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15601
total energy-change (2. order) :-0.2069205E+00 (-0.3202585E-01)
number of electron 666.0000009 magnetization -1.5490667
augmentation part 199.5156071 magnetization -0.8643116
Broyden mixing:
rms(total) = 0.54012E+00 rms(broyden)= 0.54012E+00
rms(prec ) = 0.56881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
15.7889 2.5476 2.5476 2.0654 1.3807 1.3807 0.9249 0.9249 0.6764 0.6764
0.7279 0.5974 0.5974 0.4637 0.2932 0.2932 0.3538 0.1213 0.2942 0.2781
0.2448 0.2123 0.2006 0.1963 0.1963 0.1742 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408512.98293519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.13869339
PAW double counting = 60945.79301931 -59321.83270389
entropy T*S EENTRO = 0.00614999
eigenvalues EBANDS = -2236.31152384
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.62869373 eV
energy without entropy = -399.63484372 energy(sigma->0) = -399.63074373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10890
total energy-change (2. order) : 0.4470825E+00 (-0.1499939E-02)
number of electron 666.0000009 magnetization 0.3183823
augmentation part 199.5166054 magnetization 1.1598739
Broyden mixing:
rms(total) = 0.49694E+00 rms(broyden)= 0.49694E+00
rms(prec ) = 0.52869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
15.2094 2.3919 2.3919 2.0484 1.4438 1.4438 0.8070 0.8070 0.7077 0.7077
0.7379 0.5978 0.5978 0.5559 0.5559 0.4018 0.2932 0.2932 0.3422 0.1213
0.2905 0.2604 0.2461 0.2117 0.2003 0.1791 0.1750 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408508.69415995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58284299
PAW double counting = 60954.97097254 -59331.06076943
entropy T*S EENTRO = 0.00472663
eigenvalues EBANDS = -2240.54583056
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.18161127 eV
energy without entropy = -399.18633790 energy(sigma->0) = -399.18318682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) :-0.2360246E+00 (-0.1435429E-02)
number of electron 666.0000009 magnetization 3.9885832
augmentation part 199.4998390 magnetization 4.4957981
Broyden mixing:
rms(total) = 0.39981E+00 rms(broyden)= 0.39981E+00
rms(prec ) = 0.43131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
16.2301 2.3957 2.3957 1.9997 1.6232 1.6232 0.9882 0.9882 0.8870 0.8870
0.6730 0.6730 0.6114 0.6114 0.5891 0.4651 0.2932 0.2932 0.3579 0.1213
0.3046 0.2690 0.2457 0.2457 0.2116 0.2003 0.1786 0.1726 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408508.48668018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.32514560
PAW double counting = 60986.56630200 -59362.72984036
entropy T*S EENTRO = 0.00679621
eigenvalues EBANDS = -2240.65996565
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.41763588 eV
energy without entropy = -399.42443209 energy(sigma->0) = -399.41990128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14184
total energy-change (2. order) :-0.1315081E+01 (-0.1104028E-01)
number of electron 666.0000009 magnetization 1.9160809
augmentation part 199.5047200 magnetization 1.6900283
Broyden mixing:
rms(total) = 0.19707E+00 rms(broyden)= 0.19706E+00
rms(prec ) = 0.21544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
18.3580 2.3445 2.3445 1.9822 1.6953 1.6953 1.0997 1.0997 0.9047 0.9047
0.6780 0.6780 0.6396 0.6396 0.5467 0.5467 0.2932 0.2932 0.3669 0.1213
0.3395 0.2952 0.2648 0.2446 0.2446 0.2116 0.2003 0.1786 0.1727 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408481.46813088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.77849648
PAW double counting = 61079.66602586 -59456.26527945
entropy T*S EENTRO = 0.00813960
eigenvalues EBANDS = -2267.01257550
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.73271738 eV
energy without entropy = -400.74085698 energy(sigma->0) = -400.73543058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12555
total energy-change (2. order) :-0.6154751E+00 (-0.4144889E-02)
number of electron 666.0000009 magnetization 0.8678890
augmentation part 199.5477113 magnetization 0.9814463
Broyden mixing:
rms(total) = 0.17783E+00 rms(broyden)= 0.17782E+00
rms(prec ) = 0.19404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
19.6568 2.2954 2.2954 1.9077 1.7408 1.7408 1.2367 1.2367 0.9458 0.9458
0.6832 0.6832 0.6394 0.6394 0.5181 0.5002 0.5002 0.3798 0.2932 0.2932
0.1213 0.3293 0.2894 0.2605 0.2452 0.2328 0.2116 0.2003 0.1786 0.1727
0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408450.46524860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.96694567
PAW double counting = 61073.98425302 -59450.74069192
entropy T*S EENTRO = 0.00980763
eigenvalues EBANDS = -2297.66386481
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.34819251 eV
energy without entropy = -401.35800014 energy(sigma->0) = -401.35146172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) :-0.2928875E+00 (-0.2416811E-02)
number of electron 666.0000009 magnetization 1.2114847
augmentation part 199.5687974 magnetization 1.4823888
Broyden mixing:
rms(total) = 0.18022E+00 rms(broyden)= 0.18022E+00
rms(prec ) = 0.19205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
20.2655 2.3150 2.3150 2.0566 2.0566 1.4388 1.3378 1.3378 0.9649 0.9649
0.6872 0.6872 0.6240 0.6240 0.5929 0.5929 0.5889 0.3850 0.2932 0.2932
0.3420 0.1213 0.2939 0.2642 0.2418 0.2418 0.2116 0.2003 0.1930 0.1787
0.1727 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408430.77575328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.55356562
PAW double counting = 61073.84631707 -59450.70066128
entropy T*S EENTRO = 0.00843565
eigenvalues EBANDS = -2317.13359034
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.64108005 eV
energy without entropy = -401.64951569 energy(sigma->0) = -401.64389193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.4428255E+00 (-0.2561828E-02)
number of electron 666.0000009 magnetization 1.9157086
augmentation part 199.5748940 magnetization 2.0770206
Broyden mixing:
rms(total) = 0.12030E+00 rms(broyden)= 0.12030E+00
rms(prec ) = 0.12624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
20.5453 2.3245 2.3245 2.2482 2.2482 1.3830 1.3830 1.3400 0.9544 0.9544
0.6867 0.6867 0.7029 0.7029 0.6273 0.6273 0.5927 0.4340 0.2932 0.2932
0.3562 0.1213 0.3129 0.2902 0.2584 0.2461 0.2388 0.2116 0.2003 0.1787
0.1628 0.1726 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408412.22419055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.00673177
PAW double counting = 61089.63225380 -59466.57661423
entropy T*S EENTRO = 0.00873136
eigenvalues EBANDS = -2335.49142417
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.08390550 eV
energy without entropy = -402.09263686 energy(sigma->0) = -402.08681596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) :-0.3467059E+00 (-0.2216252E-02)
number of electron 666.0000009 magnetization 1.2906750
augmentation part 199.5707973 magnetization 1.2858547
Broyden mixing:
rms(total) = 0.75119E-01 rms(broyden)= 0.75116E-01
rms(prec ) = 0.78749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
21.2901 3.0078 2.3052 2.3052 1.8137 1.4953 1.4025 1.4025 0.9344 0.9344
0.9206 0.9206 0.6805 0.6805 0.6394 0.6394 0.5513 0.5513 0.2932 0.2932
0.3715 0.3440 0.1213 0.3008 0.2773 0.2577 0.2450 0.2392 0.2116 0.2003
0.1787 0.1727 0.1628 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408394.93091769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.58714980
PAW double counting = 61104.55216685 -59481.52655689
entropy T*S EENTRO = 0.00866848
eigenvalues EBANDS = -2352.68172847
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.43061142 eV
energy without entropy = -402.43927989 energy(sigma->0) = -402.43350091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.1936279E+00 (-0.2089468E-02)
number of electron 666.0000009 magnetization 0.5184415
augmentation part 199.5718758 magnetization 0.5806866
Broyden mixing:
rms(total) = 0.69286E-01 rms(broyden)= 0.69285E-01
rms(prec ) = 0.73857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
21.8680 3.3180 2.3055 2.3055 1.7755 1.7755 1.3248 1.3248 0.9367 0.9367
1.0806 1.0041 0.6824 0.6824 0.6410 0.6410 0.5565 0.5565 0.4670 0.2932
0.2932 0.3708 0.3400 0.1213 0.2981 0.2710 0.2562 0.2453 0.2376 0.2116
0.2003 0.1787 0.1727 0.1628 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408372.26467235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.31617734
PAW double counting = 61101.97644837 -59478.92564137
entropy T*S EENTRO = 0.00866340
eigenvalues EBANDS = -2375.29582119
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.62423930 eV
energy without entropy = -402.63290269 energy(sigma->0) = -402.62712710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.1061993E+00 (-0.1596639E-02)
number of electron 666.0000009 magnetization 0.2695660
augmentation part 199.5810587 magnetization 0.4335509
Broyden mixing:
rms(total) = 0.66310E-01 rms(broyden)= 0.66309E-01
rms(prec ) = 0.69429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
22.3021 3.7188 2.3173 2.3173 1.9683 1.9683 1.4537 1.2873 1.2873 0.9452
0.9452 0.6842 0.6842 0.6667 0.6667 0.7018 0.7018 0.5674 0.5674 0.2932
0.2932 0.3767 0.3514 0.1213 0.3109 0.2959 0.2666 0.2557 0.2450 0.2377
0.2116 0.2003 0.1787 0.1727 0.1628 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408353.40339054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.15988079
PAW double counting = 61096.71352457 -59473.61861218
entropy T*S EENTRO = 0.00868432
eigenvalues EBANDS = -2394.15113206
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.73043860 eV
energy without entropy = -402.73912293 energy(sigma->0) = -402.73333338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11638
total energy-change (2. order) :-0.2523818E-01 (-0.1651691E-02)
number of electron 666.0000009 magnetization 0.1221965
augmentation part 199.5873701 magnetization 0.2851765
Broyden mixing:
rms(total) = 0.54684E-01 rms(broyden)= 0.54684E-01
rms(prec ) = 0.58340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
22.5475 4.1895 2.3256 2.3256 2.0761 2.0761 1.5632 1.3406 1.3406 0.9409
0.9409 0.6830 0.6830 0.7618 0.7618 0.6430 0.6430 0.5579 0.5579 0.5352
0.3716 0.2932 0.2932 0.1213 0.3429 0.3050 0.2878 0.2627 0.2514 0.2454
0.2381 0.2116 0.2003 0.1787 0.1727 0.1628 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408333.53350859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.09448604
PAW double counting = 61099.74672574 -59476.60322241
entropy T*S EENTRO = 0.00889020
eigenvalues EBANDS = -2414.02965427
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75567678 eV
energy without entropy = -402.76456698 energy(sigma->0) = -402.75864018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11082
total energy-change (2. order) :-0.3814798E-01 (-0.7918719E-03)
number of electron 666.0000009 magnetization 0.2350287
augmentation part 199.5862932 magnetization 0.3757498
Broyden mixing:
rms(total) = 0.47406E-01 rms(broyden)= 0.47405E-01
rms(prec ) = 0.53561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
22.5529 4.9876 2.3195 2.3195 2.3119 2.0366 1.6272 1.4443 1.4443 0.9390
0.9390 0.8885 0.8885 0.6822 0.6822 0.6348 0.6348 0.6357 0.5640 0.5640
0.3909 0.2932 0.2932 0.3570 0.1213 0.3316 0.3022 0.2802 0.2616 0.2470
0.2470 0.2382 0.2116 0.2003 0.1787 0.1727 0.1628 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408320.89231847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.03886247
PAW double counting = 61100.62953322 -59477.42339409
entropy T*S EENTRO = 0.00911332
eigenvalues EBANDS = -2426.71622772
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.79382476 eV
energy without entropy = -402.80293808 energy(sigma->0) = -402.79686253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.9809448E-01 (-0.4955045E-03)
number of electron 666.0000009 magnetization 0.3460809
augmentation part 199.5812470 magnetization 0.4080248
Broyden mixing:
rms(total) = 0.35155E-01 rms(broyden)= 0.35154E-01
rms(prec ) = 0.39800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
22.5239 5.6122 2.3095 2.3095 2.3089 2.1441 1.8716 1.4257 1.4257 0.9428
0.9428 0.9890 0.9890 0.6828 0.6828 0.6456 0.6456 0.6496 0.5832 0.5832
0.5158 0.2932 0.2932 0.3709 0.1213 0.3516 0.3275 0.2988 0.2735 0.2584
0.2497 0.2449 0.2380 0.2116 0.2003 0.1787 0.1727 0.1628 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408311.83279443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.94623798
PAW double counting = 61100.16797892 -59476.85736755
entropy T*S EENTRO = 0.00931846
eigenvalues EBANDS = -2435.88589913
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.89191924 eV
energy without entropy = -402.90123770 energy(sigma->0) = -402.89502539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.1080280E+00 (-0.1815653E-03)
number of electron 666.0000009 magnetization 0.4233505
augmentation part 199.5805963 magnetization 0.4221144
Broyden mixing:
rms(total) = 0.26767E-01 rms(broyden)= 0.26767E-01
rms(prec ) = 0.29541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
22.5169 6.0805 2.3072 2.3072 2.4857 2.2275 2.0131 1.3225 1.3225 0.9443
0.9443 1.0764 1.0764 0.6831 0.6831 0.6622 0.6622 0.6437 0.6437 0.5905
0.5905 0.3974 0.2932 0.2932 0.1213 0.3682 0.3477 0.3096 0.3021 0.2747
0.2595 0.2463 0.2463 0.2381 0.2116 0.2003 0.1787 0.1727 0.1628 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408308.14429547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.84594383
PAW double counting = 61101.43395331 -59478.07885538
entropy T*S EENTRO = 0.00927033
eigenvalues EBANDS = -2439.62657035
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.99994723 eV
energy without entropy = -403.00921756 energy(sigma->0) = -403.00303734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.6500259E-01 (-0.8205036E-04)
number of electron 666.0000009 magnetization 0.3784102
augmentation part 199.5797393 magnetization 0.3334968
Broyden mixing:
rms(total) = 0.23359E-01 rms(broyden)= 0.23358E-01
rms(prec ) = 0.24670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
22.6044 6.7140 2.3101 2.3101 2.6356 2.2651 2.0429 1.3260 1.3260 1.2148
0.9448 0.9448 1.0375 0.8343 0.8343 0.6825 0.6825 0.6468 0.6468 0.5800
0.5523 0.5523 0.2932 0.2932 0.3800 0.3638 0.1213 0.3323 0.3052 0.2922
0.2696 0.2585 0.2464 0.2464 0.2380 0.2116 0.2003 0.1787 0.1727 0.1628
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408306.98530147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.79094975
PAW double counting = 61104.06603935 -59480.70318353
entropy T*S EENTRO = 0.00925095
eigenvalues EBANDS = -2440.80331137
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.06494981 eV
energy without entropy = -403.07420077 energy(sigma->0) = -403.06803347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) :-0.4450093E-01 (-0.3939438E-04)
number of electron 666.0000009 magnetization 0.0989999
augmentation part 199.5773040 magnetization 0.0458709
Broyden mixing:
rms(total) = 0.19926E-01 rms(broyden)= 0.19926E-01
rms(prec ) = 0.20628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
22.9305 7.5745 2.8690 2.3131 2.3131 2.1996 2.1996 1.4163 1.4163 1.3306
0.9451 0.9451 0.9880 0.9880 0.9213 0.6826 0.6826 0.6499 0.6499 0.6076
0.5684 0.5684 0.4213 0.2932 0.2932 0.1213 0.3679 0.3479 0.3290 0.3000
0.2790 0.2003 0.2116 0.2646 0.2584 0.2381 0.2458 0.2458 0.1787 0.1727
0.1628 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408306.65180876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.75325883
PAW double counting = 61105.76037016 -59482.40627647
entropy T*S EENTRO = 0.00905902
eigenvalues EBANDS = -2441.13466003
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.10945075 eV
energy without entropy = -403.11850977 energy(sigma->0) = -403.11247042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10588
total energy-change (2. order) :-0.6327772E-01 (-0.4390554E-04)
number of electron 666.0000009 magnetization -0.0922431
augmentation part 199.5764290 magnetization -0.1052505
Broyden mixing:
rms(total) = 0.13358E-01 rms(broyden)= 0.13358E-01
rms(prec ) = 0.13999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
23.2885 8.6828 2.3130 2.3130 2.6598 2.6598 2.3194 1.5054 1.5054 0.9459
0.9459 1.1134 1.1134 1.1636 0.6828 0.6828 0.8455 0.6596 0.6596 0.6089
0.6089 0.6183 0.5621 0.2932 0.2932 0.3812 0.3695 0.1213 0.3438 0.3118
0.2997 0.2741 0.2003 0.2116 0.2610 0.2533 0.2381 0.2455 0.2455 0.1787
0.1727 0.1628 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408306.34626804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.69409923
PAW double counting = 61105.80828803 -59482.47937427
entropy T*S EENTRO = 0.00921937
eigenvalues EBANDS = -2441.41929930
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.17272846 eV
energy without entropy = -403.18194784 energy(sigma->0) = -403.17580159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.5226434E-01 (-0.3281819E-04)
number of electron 666.0000009 magnetization -0.1098750
augmentation part 199.5789277 magnetization -0.0891872
Broyden mixing:
rms(total) = 0.13125E-01 rms(broyden)= 0.13125E-01
rms(prec ) = 0.13883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
23.3449 9.3855 2.8435 2.8435 2.3126 2.3126 2.1090 1.5218 1.5218 1.1861
1.1861 0.9463 0.9463 1.1120 0.8798 0.6828 0.6828 0.7008 0.7008 0.6584
0.6584 0.5496 0.5496 0.5098 0.2932 0.2932 0.1213 0.3758 0.3681 0.3380
0.3098 0.2989 0.2746 0.2003 0.2116 0.2604 0.2380 0.2518 0.2454 0.2454
0.1787 0.1727 0.1628 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408305.80385937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.64099356
PAW double counting = 61106.13887804 -59482.84122499
entropy T*S EENTRO = 0.00909069
eigenvalues EBANDS = -2441.92947725
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.22499281 eV
energy without entropy = -403.23408350 energy(sigma->0) = -403.22802304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.2019652E-01 (-0.1280157E-04)
number of electron 666.0000009 magnetization -0.0096520
augmentation part 199.5792417 magnetization 0.0162139
Broyden mixing:
rms(total) = 0.10047E-01 rms(broyden)= 0.10047E-01
rms(prec ) = 0.10773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
23.7458 10.2478 2.2998 2.2998 2.6871 2.3438 1.6018 1.6018 1.4908 0.9777
0.9777 0.9497 0.9497 0.6696 0.6696 0.6254 0.6254 0.6099 0.5640 0.3469
0.3469 0.3841 0.3645 0.3545 0.1628 0.1679 0.1723 0.1783 0.1831 0.2017
0.3207 0.3081 0.2963 0.2213 0.2730 0.2372 0.2459 0.2459 0.2508 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408305.73464344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62115624
PAW double counting = 61106.15900041 -59482.87433793
entropy T*S EENTRO = 0.00902867
eigenvalues EBANDS = -2441.98599978
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.24518933 eV
energy without entropy = -403.25421800 energy(sigma->0) = -403.24819888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) :-0.8342023E-02 (-0.8510411E-05)
number of electron 666.0000009 magnetization 0.0153413
augmentation part 199.5774944 magnetization 0.0222166
Broyden mixing:
rms(total) = 0.46492E-02 rms(broyden)= 0.46490E-02
rms(prec ) = 0.50584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5314
23.7915 10.6459 2.3018 2.3018 2.7889 2.4185 1.6352 1.6352 1.6076 0.9778
0.9778 0.9995 0.9995 0.6784 0.6784 0.6162 0.6162 0.6404 0.5533 0.4284
0.3568 0.3568 0.3768 0.3688 0.3342 0.1628 0.1679 0.1723 0.1782 0.1832
0.2013 0.3130 0.3033 0.2227 0.2849 0.2729 0.2372 0.2591 0.2496 0.2459
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408306.12685556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61589829
PAW double counting = 61106.75913096 -59483.48042093
entropy T*S EENTRO = 0.00903242
eigenvalues EBANDS = -2441.59092304
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25353135 eV
energy without entropy = -403.26256377 energy(sigma->0) = -403.25654216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7688
total energy-change (2. order) :-0.2745045E-02 (-0.3437912E-05)
number of electron 666.0000009 magnetization 0.0078090
augmentation part 199.5775323 magnetization 0.0079664
Broyden mixing:
rms(total) = 0.28836E-02 rms(broyden)= 0.28834E-02
rms(prec ) = 0.31727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
23.8790 10.8521 2.3066 2.3066 2.7991 2.5759 1.8476 1.6115 1.6115 0.9744
0.9744 1.0773 1.0773 0.6893 0.6893 0.6829 0.6154 0.6154 0.5734 0.5734
0.3602 0.3602 0.4015 0.3620 0.3620 0.3366 0.1628 0.1679 0.1723 0.1783
0.1834 0.2014 0.3108 0.3008 0.2227 0.2749 0.2677 0.2373 0.2585 0.2492
0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408306.66115906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61552101
PAW double counting = 61106.81550621 -59483.54177855
entropy T*S EENTRO = 0.00903138
eigenvalues EBANDS = -2441.05400390
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25627639 eV
energy without entropy = -403.26530778 energy(sigma->0) = -403.25928685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7401
total energy-change (2. order) :-0.1594203E-02 (-0.2341499E-05)
number of electron 666.0000009 magnetization 0.0029483
augmentation part 199.5776569 magnetization 0.0027134
Broyden mixing:
rms(total) = 0.18441E-02 rms(broyden)= 0.18439E-02
rms(prec ) = 0.20554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
23.8820 11.0187 2.3102 2.3102 2.8227 2.8227 2.0793 1.6416 1.6416 0.9789
0.9789 1.1258 1.1258 0.7933 0.6721 0.6721 0.6381 0.6381 0.6475 0.5695
0.5080 0.3372 0.3372 0.3866 0.3663 0.3565 0.1628 0.1679 0.1724 0.1784
0.1853 0.3301 0.2016 0.3074 0.3035 0.2233 0.2739 0.2648 0.2374 0.2572
0.2491 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408307.38417430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61576750
PAW double counting = 61106.48942086 -59483.22112854
entropy T*S EENTRO = 0.00901389
eigenvalues EBANDS = -2440.32737651
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25787060 eV
energy without entropy = -403.26688448 energy(sigma->0) = -403.26087523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7104
total energy-change (2. order) :-0.9708519E-03 (-0.1706418E-05)
number of electron 666.0000009 magnetization 0.0146383
augmentation part 199.5775023 magnetization 0.0142090
Broyden mixing:
rms(total) = 0.13227E-02 rms(broyden)= 0.13225E-02
rms(prec ) = 0.15418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
23.8603 11.1304 2.3088 2.3088 2.9942 2.9942 2.1319 1.6763 1.6763 0.9789
0.9789 1.1300 1.1300 0.8496 0.7436 0.6765 0.6765 0.6264 0.6264 0.5627
0.5627 0.4264 0.3511 0.3511 0.3735 0.3735 0.3499 0.1628 0.1679 0.1723
0.1783 0.1834 0.3259 0.2010 0.3088 0.3011 0.2229 0.2738 0.2643 0.2373
0.2573 0.2491 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408308.18047970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61742632
PAW double counting = 61106.19170213 -59482.92738038
entropy T*S EENTRO = 0.00900817
eigenvalues EBANDS = -2439.52972450
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25884145 eV
energy without entropy = -403.26784962 energy(sigma->0) = -403.26184417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6520
total energy-change (2. order) :-0.2766419E-04 (-0.7344863E-06)
number of electron 666.0000009 magnetization 0.0094482
augmentation part 199.5771873 magnetization 0.0064940
Broyden mixing:
rms(total) = 0.11647E-02 rms(broyden)= 0.11645E-02
rms(prec ) = 0.13557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
17.9561 10.8828 3.1228 2.0390 2.0390 2.2507 1.9682 1.4860 1.0948 1.0948
0.9087 0.9087 0.8106 0.8106 0.5523 0.5523 0.5073 0.5073 0.5890 0.5459
0.3798 0.3650 0.3650 0.3456 0.1627 0.1679 0.1726 0.1787 0.2067 0.3204
0.3090 0.2983 0.2841 0.2692 0.2692 0.2377 0.2422 0.2422 0.2507 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408308.72920320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61977853
PAW double counting = 61106.19516837 -59482.93223189
entropy T*S EENTRO = 0.00902087
eigenvalues EBANDS = -2438.98200830
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25886911 eV
energy without entropy = -403.26788998 energy(sigma->0) = -403.26187607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6245
total energy-change (2. order) :-0.5712926E-04 (-0.3856388E-06)
number of electron 666.0000009 magnetization 0.0025046
augmentation part 199.5770011 magnetization 0.0000259
Broyden mixing:
rms(total) = 0.95687E-03 rms(broyden)= 0.95660E-03
rms(prec ) = 0.10594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
17.8688 10.8791 3.4431 2.0565 2.0565 2.2765 2.1200 1.5871 1.0725 1.0725
0.9101 0.9101 0.8479 0.8479 0.6246 0.5851 0.5851 0.5493 0.4960 0.4960
0.4011 0.4011 0.3738 0.3738 0.3301 0.1627 0.1678 0.1726 0.1787 0.2064
0.3180 0.2996 0.2848 0.2748 0.2613 0.2613 0.2522 0.2422 0.2422 0.2442
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408309.08294302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62147740
PAW double counting = 61105.89852964 -59482.63365617
entropy T*S EENTRO = 0.00902598
eigenvalues EBANDS = -2438.63196658
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25892624 eV
energy without entropy = -403.26795222 energy(sigma->0) = -403.26193490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5920
total energy-change (2. order) : 0.1476909E-03 (-0.3474706E-06)
number of electron 666.0000009 magnetization -0.0065187
augmentation part 199.5769721 magnetization -0.0076556
Broyden mixing:
rms(total) = 0.63083E-03 rms(broyden)= 0.63046E-03
rms(prec ) = 0.69572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
18.6250 10.9110 3.4779 2.0235 2.0235 2.3386 2.1578 1.6612 0.9265 0.9265
1.0459 1.0459 1.0086 1.0086 0.7548 0.5716 0.5716 0.6104 0.5028 0.5028
0.5089 0.3789 0.3789 0.3818 0.3614 0.1627 0.1678 0.1727 0.1787 0.3271
0.3164 0.2064 0.2977 0.2823 0.2675 0.2675 0.2610 0.2303 0.2509 0.2409
0.2409 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408309.52770180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62302406
PAW double counting = 61105.83303755 -59482.56966853
entropy T*S EENTRO = 0.00901855
eigenvalues EBANDS = -2438.18709489
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25877855 eV
energy without entropy = -403.26779710 energy(sigma->0) = -403.26178474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5474
total energy-change (2. order) :-0.7388260E-04 (-0.3123328E-06)
number of electron 666.0000009 magnetization 0.0013960
augmentation part 199.5770149 magnetization 0.0021504
Broyden mixing:
rms(total) = 0.67192E-03 rms(broyden)= 0.67158E-03
rms(prec ) = 0.70671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
18.5458 10.8955 3.6804 2.0744 2.0744 2.4294 2.1476 1.9210 1.2393 1.0049
1.0049 1.0023 1.0023 0.8603 0.8603 0.5871 0.5871 0.5760 0.5760 0.5053
0.5053 0.4951 0.3841 0.3741 0.3741 0.1627 0.1678 0.1727 0.1787 0.2057
0.3368 0.3133 0.3133 0.2779 0.2779 0.2875 0.2697 0.2306 0.2585 0.2509
0.2398 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408309.85198614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62359322
PAW double counting = 61105.74210412 -59482.47927114
entropy T*S EENTRO = 0.00902038
eigenvalues EBANDS = -2437.86291939
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25885243 eV
energy without entropy = -403.26787281 energy(sigma->0) = -403.26185923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4981
total energy-change (2. order) :-0.1246242E-03 (-0.1969595E-06)
number of electron 666.0000009 magnetization 0.0072240
augmentation part 199.5768690 magnetization 0.0064300
Broyden mixing:
rms(total) = 0.36595E-03 rms(broyden)= 0.36533E-03
rms(prec ) = 0.40923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
18.4358 10.8896 4.0691 2.0871 2.0871 2.4746 2.1388 2.0116 1.1079 1.1079
1.2485 0.9537 0.9537 0.8898 0.8898 0.5862 0.5862 0.6025 0.6025 0.5444
0.5444 0.4841 0.3931 0.3931 0.3849 0.3629 0.1627 0.1727 0.1678 0.1787
0.3347 0.2056 0.3107 0.3107 0.2873 0.2290 0.2730 0.2656 0.2656 0.2398
0.2398 0.2430 0.2509 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408310.14849914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62437248
PAW double counting = 61105.83165832 -59482.56899292
entropy T*S EENTRO = 0.00901705
eigenvalues EBANDS = -2437.56713937
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25897706 eV
energy without entropy = -403.26799411 energy(sigma->0) = -403.26198274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4670
total energy-change (2. order) :-0.8194104E-04 (-0.1274896E-06)
number of electron 666.0000009 magnetization 0.0032935
augmentation part 199.5767380 magnetization 0.0014482
Broyden mixing:
rms(total) = 0.50990E-03 rms(broyden)= 0.50946E-03
rms(prec ) = 0.52846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
14.0084 8.0951 3.3245 2.3754 1.7729 1.7729 1.9431 1.4719 1.0393 1.0393
1.1020 1.1020 1.0616 0.7488 0.6187 0.6187 0.5243 0.5243 0.5569 0.5569
0.4935 0.4317 0.3791 0.1627 0.1679 0.1726 0.1786 0.3343 0.3343 0.3186
0.3055 0.2897 0.2351 0.2351 0.2760 0.2713 0.2454 0.2521 0.2512 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408310.36428963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62499526
PAW double counting = 61105.90036629 -59482.63785443
entropy T*S EENTRO = 0.00901103
eigenvalues EBANDS = -2437.35189402
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25905900 eV
energy without entropy = -403.26807003 energy(sigma->0) = -403.26206268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3699
total energy-change (2. order) :-0.9528140E-04 (-0.7647542E-07)
number of electron 666.0000009 magnetization 0.0023149
augmentation part 199.5767300 magnetization 0.0014690
Broyden mixing:
rms(total) = 0.35467E-03 rms(broyden)= 0.35404E-03
rms(prec ) = 0.38247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
14.0075 8.1113 3.8547 2.3736 1.7850 1.7850 1.9736 1.5815 1.0338 1.0338
1.1267 1.1267 1.1946 0.6950 0.6950 0.6655 0.5087 0.5087 0.5498 0.5498
0.5021 0.4700 0.1627 0.1679 0.1728 0.1787 0.3736 0.3736 0.3407 0.3181
0.3084 0.3084 0.2897 0.2318 0.2350 0.2452 0.2512 0.2526 0.2719 0.2679
0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408310.47418178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62499897
PAW double counting = 61105.85704868 -59482.59444371
entropy T*S EENTRO = 0.00901291
eigenvalues EBANDS = -2437.24219585
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25915428 eV
energy without entropy = -403.26816719 energy(sigma->0) = -403.26215858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3766
total energy-change (2. order) :-0.6069001E-04 (-0.8154032E-07)
number of electron 666.0000009 magnetization 0.0025450
augmentation part 199.5766948 magnetization 0.0018964
Broyden mixing:
rms(total) = 0.25925E-03 rms(broyden)= 0.25839E-03
rms(prec ) = 0.27457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
14.0992 8.3586 4.5031 2.4161 1.7976 1.7976 2.0791 1.8769 1.0430 1.0430
1.1950 1.1262 1.1262 0.7657 0.7657 0.5488 0.5488 0.5642 0.5642 0.5711
0.5711 0.4724 0.4307 0.3783 0.1627 0.1678 0.1729 0.1787 0.3424 0.3424
0.3227 0.3087 0.2303 0.2900 0.2827 0.2355 0.2738 0.2640 0.2640 0.2451
0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408310.61924833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62527037
PAW double counting = 61105.82020874 -59482.55755612
entropy T*S EENTRO = 0.00901589
eigenvalues EBANDS = -2437.09751203
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25921497 eV
energy without entropy = -403.26823086 energy(sigma->0) = -403.26222027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4193
total energy-change (2. order) :-0.8728029E-04 (-0.1012391E-06)
number of electron 666.0000009 magnetization 0.0009061
augmentation part 199.5766637 magnetization 0.0002878
Broyden mixing:
rms(total) = 0.24133E-03 rms(broyden)= 0.24041E-03
rms(prec ) = 0.25299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
14.1062 8.4186 5.0768 2.3851 1.8183 1.8183 2.1590 1.8978 1.0434 1.0434
1.3201 1.1172 1.1172 0.8796 0.7362 0.6559 0.6559 0.6243 0.5961 0.5150
0.5150 0.5248 0.4586 0.3874 0.3874 0.1627 0.1678 0.1730 0.1786 0.3397
0.2063 0.3221 0.3093 0.2969 0.2312 0.2869 0.2719 0.2719 0.2653 0.2553
0.2504 0.2448 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408310.75141301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62543069
PAW double counting = 61105.81935718 -59482.55675983
entropy T*S EENTRO = 0.00901039
eigenvalues EBANDS = -2436.96553418
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25930225 eV
energy without entropy = -403.26831264 energy(sigma->0) = -403.26230572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3097
total energy-change (2. order) :-0.2124023E-04 (-0.3436014E-07)
number of electron 666.0000009 magnetization -0.0006367
augmentation part 199.5766835 magnetization -0.0009475
Broyden mixing:
rms(total) = 0.11943E-03 rms(broyden)= 0.11757E-03
rms(prec ) = 0.12850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
14.1091 8.4115 5.2253 2.7572 1.8053 1.8053 2.2295 1.9115 1.4208 1.0441
1.0441 1.0875 1.0875 1.1049 0.7407 0.7407 0.6328 0.6328 0.5892 0.5892
0.5282 0.5282 0.4640 0.3990 0.3850 0.3850 0.1627 0.1678 0.1729 0.1782
0.1865 0.3430 0.3231 0.3089 0.2304 0.2961 0.2879 0.2733 0.2420 0.2450
0.2506 0.2551 0.2649 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408310.80133583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62547005
PAW double counting = 61105.76233081 -59482.49970383
entropy T*S EENTRO = 0.00901529
eigenvalues EBANDS = -2436.91570649
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25932349 eV
energy without entropy = -403.26833878 energy(sigma->0) = -403.26232859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.4076622E-04 (-0.3876073E-07)
number of electron 666.0000009 magnetization 0.0001340
augmentation part 199.5767241 magnetization 0.0001893
Broyden mixing:
rms(total) = 0.98099E-04 rms(broyden)= 0.95823E-04
rms(prec ) = 0.10279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
12.9169 6.6350 3.9791 1.4881 1.4881 2.3787 1.8416 1.8193 1.8193 1.2293
1.0074 1.0074 0.7845 0.7193 0.7193 0.6861 0.5669 0.5669 0.5693 0.5389
0.4417 0.4417 0.3861 0.1626 0.1678 0.1756 0.1777 0.3405 0.3405 0.3132
0.2996 0.2996 0.2764 0.2764 0.2289 0.2663 0.2570 0.2514 0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408310.81619491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62532368
PAW double counting = 61105.73690239 -59482.47426142
entropy T*S EENTRO = 0.00901442
eigenvalues EBANDS = -2436.90075493
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25936426 eV
energy without entropy = -403.26837868 energy(sigma->0) = -403.26236907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3421
total energy-change (2. order) :-0.2904441E-04 (-0.5062340E-07)
number of electron 666.0000009 magnetization 0.0006094
augmentation part 199.5767511 magnetization 0.0005170
Broyden mixing:
rms(total) = 0.68248E-04 rms(broyden)= 0.64935E-04
rms(prec ) = 0.71079E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
12.9018 7.2697 4.0475 2.7545 1.5396 1.5396 2.0532 1.7010 1.7010 1.3132
0.9675 0.9675 0.9392 0.7861 0.7409 0.6947 0.6086 0.6086 0.5478 0.5478
0.4863 0.4314 0.4314 0.3890 0.1626 0.1678 0.1752 0.1752 0.3524 0.3201
0.3118 0.2987 0.2933 0.2271 0.2344 0.2699 0.2423 0.2586 0.2493 0.2513
0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408310.84146358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62526278
PAW double counting = 61105.72831475 -59482.46562864
entropy T*S EENTRO = 0.00901453
eigenvalues EBANDS = -2436.87549964
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25939330 eV
energy without entropy = -403.26840783 energy(sigma->0) = -403.26239814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3365
total energy-change (2. order) :-0.1479939E-04 (-0.4764340E-07)
number of electron 666.0000009 magnetization 0.0006615
augmentation part 199.5767627 magnetization 0.0004782
Broyden mixing:
rms(total) = 0.55458E-04 rms(broyden)= 0.51330E-04
rms(prec ) = 0.56348E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
12.9073 7.8429 4.0769 2.8210 2.1254 1.4937 1.4937 1.6804 1.6804 1.4143
1.1503 0.9802 0.9802 0.8017 0.7344 0.6946 0.5998 0.5998 0.5766 0.5766
0.5108 0.5108 0.4456 0.3925 0.3925 0.1626 0.1678 0.1756 0.1756 0.3478
0.3180 0.3121 0.2963 0.2930 0.2340 0.2340 0.2747 0.2700 0.2618 0.2407
0.2484 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408310.85529207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62523615
PAW double counting = 61105.73785416 -59482.47511314
entropy T*S EENTRO = 0.00901495
eigenvalues EBANDS = -2436.86171466
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25940810 eV
energy without entropy = -403.26842305 energy(sigma->0) = -403.26241309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.6823779E-05 (-0.1075856E-07)
number of electron 666.0000009 magnetization 0.0006615
augmentation part 199.5767627 magnetization 0.0004782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54883157
Ewald energy TEWEN = 358823.28160299
-Hartree energ DENC = -408310.85968796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62523525
PAW double counting = 61105.74496661 -59482.48217672
entropy T*S EENTRO = 0.00901480
eigenvalues EBANDS = -2436.85737341
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25941493 eV
energy without entropy = -403.26842973 energy(sigma->0) = -403.26241986
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.9698 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -73.7730 2 -73.7553 3 -73.7460 4 -73.7338 5 -73.7479
6 -73.7249 7 -73.7612 8 -73.7112 9 -73.7523 10 -73.7679
11 -73.7739 12 -73.7372 13 -73.7672 14 -73.7597 15 -73.7727
16 -73.7620 17 -74.3014 18 -74.2934 19 -74.2790 20 -74.2973
21 -74.2709 22 -74.2180 23 -74.2947 24 -74.3030 25 -74.2769
26 -74.2152 27 -74.2695 28 -74.2794 29 -74.2266 30 -74.2799
31 -74.2820 32 -74.2777 33 -74.2928 34 -74.2700 35 -74.2850
36 -74.2883 37 -74.2463 38 -74.2736 39 -74.2763 40 -74.2689
41 -74.2850 42 -74.2287 43 -74.2267 44 -74.2886 45 -74.3141
46 -74.2620 47 -74.2798 48 -74.2571 49 -74.6216 50 -73.7537
51 -73.7718 52 -73.7296 53 -73.7736 54 -73.8107 55 -73.8138
56 -73.8077 57 -73.7852 58 -73.8263 59 -73.8009 60 -73.7713
61 -73.7942 62 -73.9066 63 -73.7538 64 -73.7838 65 -96.6674
66 -41.2886 67 -41.1637 68 -77.4330 69 -76.6503 70 -78.3314
E-fermi : -0.1147 XC(G=0): -5.0317 alpha+bet : -5.3417
Fermi energy: -0.1147108879
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8171 1.00000
2 -22.3282 1.00000
3 -21.4204 1.00000
4 -13.6019 1.00000
5 -10.9841 1.00000
6 -10.0638 1.00000
7 -9.6693 1.00000
8 -8.3329 1.00000
9 -7.8755 1.00000
10 -7.8704 1.00000
11 -7.8642 1.00000
12 -7.8580 1.00000
13 -7.8498 1.00000
14 -7.8412 1.00000
15 -7.6578 1.00000
16 -7.2572 1.00000
17 -7.1830 1.00000
18 -6.9636 1.00000
19 -6.9326 1.00000
20 -6.9305 1.00000
21 -6.8913 1.00000
22 -6.8045 1.00000
23 -6.7971 1.00000
24 -6.7904 1.00000
25 -6.7848 1.00000
26 -6.7818 1.00000
27 -6.7782 1.00000
28 -6.7742 1.00000
29 -6.7597 1.00000
30 -6.6110 1.00000
31 -6.4880 1.00000
32 -6.3309 1.00000
33 -6.3210 1.00000
34 -6.3102 1.00000
35 -6.0712 1.00000
36 -6.0584 1.00000
37 -6.0532 1.00000
38 -6.0376 1.00000
39 -6.0303 1.00000
40 -6.0295 1.00000
41 -6.0289 1.00000
42 -6.0241 1.00000
43 -6.0228 1.00000
44 -6.0189 1.00000
45 -6.0129 1.00000
46 -6.0093 1.00000
47 -6.0014 1.00000
48 -5.9984 1.00000
49 -5.9919 1.00000
50 -5.9463 1.00000
51 -5.9386 1.00000
52 -5.9315 1.00000
53 -5.8802 1.00000
54 -5.8657 1.00000
55 -5.8537 1.00000
56 -5.8513 1.00000
57 -5.8456 1.00000
58 -5.8414 1.00000
59 -5.6938 1.00000
60 -5.6852 1.00000
61 -5.6799 1.00000
62 -5.6744 1.00000
63 -5.6644 1.00000
64 -5.6448 1.00000
65 -5.5567 1.00000
66 -5.5442 1.00000
67 -5.5411 1.00000
68 -5.5354 1.00000
69 -5.5296 1.00000
70 -5.5257 1.00000
71 -5.2781 1.00000
72 -5.2059 1.00000
73 -5.1981 1.00000
74 -5.1936 1.00000
75 -5.1891 1.00000
76 -5.1804 1.00000
77 -5.1612 1.00000
78 -5.1359 1.00000
79 -5.1205 1.00000
80 -5.0794 1.00000
81 -5.0533 1.00000
82 -5.0356 1.00000
83 -5.0347 1.00000
84 -5.0241 1.00000
85 -5.0186 1.00000
86 -5.0162 1.00000
87 -5.0018 1.00000
88 -4.9981 1.00000
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90 -4.9919 1.00000
91 -4.9770 1.00000
92 -4.9629 1.00000
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95 -4.6180 1.00000
96 -4.5937 1.00000
97 -4.5836 1.00000
98 -4.5699 1.00000
99 -4.5614 1.00000
100 -4.5519 1.00000
101 -4.5487 1.00000
102 -4.5343 1.00000
103 -4.5312 1.00000
104 -4.5302 1.00000
105 -4.5220 1.00000
106 -4.5155 1.00000
107 -4.5142 1.00000
108 -4.5101 1.00000
109 -4.5070 1.00000
110 -4.5014 1.00000
111 -4.4346 1.00000
112 -4.3992 1.00000
113 -4.3918 1.00000
114 -4.3836 1.00000
115 -4.3781 1.00000
116 -4.3751 1.00000
117 -4.3305 1.00000
118 -4.2404 1.00000
119 -4.1892 1.00000
120 -4.1324 1.00000
121 -4.1251 1.00000
122 -4.1093 1.00000
123 -4.1041 1.00000
124 -4.0959 1.00000
125 -4.0939 1.00000
126 -4.0895 1.00000
127 -4.0327 1.00000
128 -4.0304 1.00000
129 -4.0127 1.00000
130 -3.9961 1.00000
131 -3.9726 1.00000
132 -3.9595 1.00000
133 -3.9509 1.00000
134 -3.9408 1.00000
135 -3.9352 1.00000
136 -3.9259 1.00000
137 -3.9058 1.00000
138 -3.8749 1.00000
139 -3.8231 1.00000
140 -3.8151 1.00000
141 -3.8062 1.00000
142 -3.8042 1.00000
143 -3.7994 1.00000
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145 -3.7652 1.00000
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208 -2.8167 1.00000
209 -2.7995 1.00000
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211 -2.7806 1.00000
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213 -2.7620 1.00000
214 -2.6781 1.00000
215 -2.4283 1.00000
216 -2.4142 1.00000
217 -2.4004 1.00000
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219 -2.3897 1.00000
220 -2.3800 1.00000
221 -2.3628 1.00000
222 -2.3560 1.00000
223 -2.3465 1.00000
224 -2.3441 1.00000
225 -2.3303 1.00000
226 -2.3247 1.00000
227 -2.2937 1.00000
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229 -2.2755 1.00000
230 -2.2409 1.00000
231 -2.2104 1.00000
232 -2.1787 1.00000
233 -2.1651 1.00000
234 -2.1527 1.00000
235 -2.1303 1.00000
236 -2.1237 1.00000
237 -2.1186 1.00000
238 -2.1033 1.00000
239 -2.0706 1.00000
240 -2.0604 1.00000
241 -2.0541 1.00000
242 -2.0500 1.00000
243 -2.0339 1.00000
244 -1.9289 1.00000
245 -1.8280 1.00000
246 -1.8171 1.00000
247 -1.7951 1.00000
248 -1.7873 1.00000
249 -1.7405 1.00000
250 -1.7290 1.00000
251 -1.7289 1.00000
252 -1.7245 1.00000
253 -1.7027 1.00000
254 -1.6788 1.00000
255 -1.6694 1.00000
256 -1.6630 1.00000
257 -1.6611 1.00000
258 -1.6521 1.00000
259 -1.6440 1.00000
260 -1.6342 1.00000
261 -1.6254 1.00000
262 -1.6205 1.00000
263 -1.6171 1.00000
264 -1.6121 1.00000
265 -1.5104 1.00000
266 -1.4994 1.00000
267 -1.4887 1.00000
268 -1.4395 1.00000
269 -1.4305 1.00000
270 -1.4270 1.00000
271 -1.4116 1.00000
272 -1.4094 1.00000
273 -1.4016 1.00000
274 -1.3949 1.00000
275 -1.3750 1.00000
276 -1.3721 1.00000
277 -1.3559 1.00000
278 -1.3478 1.00000
279 -1.3361 1.00000
280 -1.3267 1.00000
281 -1.3055 1.00000
282 -1.3035 1.00000
283 -1.2735 1.00000
284 -1.2128 1.00000
285 -1.2057 1.00000
286 -1.1769 1.00000
287 -1.1724 1.00000
288 -1.1562 1.00000
289 -1.1478 1.00000
290 -1.1052 1.00000
291 -1.0915 1.00000
292 -1.0638 1.00000
293 -1.0575 1.00000
294 -0.9158 1.00000
295 -0.8816 1.00000
296 -0.8362 1.00000
297 -0.7334 1.00000
298 -0.7151 1.00000
299 -0.6586 1.00000
300 -0.6480 1.00000
301 -0.6462 1.00000
302 -0.6438 1.00000
303 -0.6000 1.00000
304 -0.5980 1.00000
305 -0.5734 1.00000
306 -0.4808 1.00000
307 -0.4623 1.00000
308 -0.4556 1.00000
309 -0.4402 1.00000
310 -0.4162 1.00000
311 -0.3842 1.00000
312 -0.3494 1.00000
313 -0.3374 1.00000
314 -0.2716 1.00004
315 -0.2660 1.00008
316 -0.2486 1.00051
317 -0.2218 1.00494
318 -0.1737 1.03514
319 -0.1548 0.99075
320 -0.1183 0.56024
321 -0.1003 0.26679
322 -0.0938 0.17745
323 -0.0879 0.11115
324 -0.0835 0.06981
325 -0.0803 0.04406
326 -0.0770 0.02285
327 -0.0691 -0.01351
328 -0.0649 -0.02468
329 -0.0569 -0.03464
330 -0.0507 -0.03501
331 -0.0268 -0.01607
332 -0.0107 -0.00613
333 -0.0049 -0.00403
334 -0.0007 -0.00292
335 0.1153 -0.00000
336 0.1313 -0.00000
337 0.1439 -0.00000
338 0.1519 -0.00000
339 0.1620 -0.00000
340 0.1635 -0.00000
341 0.1657 -0.00000
342 0.1712 -0.00000
343 0.1788 -0.00000
344 0.1839 -0.00000
345 0.1867 -0.00000
346 0.1917 -0.00000
347 0.1953 -0.00000
348 0.2574 -0.00000
349 0.3285 -0.00000
350 0.4162 -0.00000
351 0.4207 -0.00000
352 0.4584 -0.00000
353 0.5017 -0.00000
354 0.5037 -0.00000
355 0.5039 -0.00000
356 0.7266 -0.00000
357 0.7915 -0.00000
358 0.8218 -0.00000
359 1.0354 -0.00000
360 1.9261 0.00000
361 1.9350 0.00000
362 1.9436 0.00000
363 1.9501 0.00000
364 1.9537 0.00000
365 1.9578 0.00000
366 2.0968 0.00000
367 2.1407 0.00000
368 2.1931 0.00000
369 2.2170 0.00000
370 2.2595 0.00000
371 2.2649 0.00000
372 2.2917 0.00000
373 2.3094 0.00000
374 2.4327 0.00000
375 2.4406 0.00000
376 2.4519 0.00000
377 2.4622 0.00000
378 2.4728 0.00000
379 2.4960 0.00000
380 2.5842 0.00000
381 2.6123 0.00000
382 2.6266 0.00000
383 2.7400 0.00000
384 2.9054 0.00000
385 2.9320 0.00000
386 2.9719 0.00000
387 3.3713 0.00000
388 3.4619 0.00000
389 3.5287 0.00000
390 3.5872 0.00000
391 3.6194 0.00000
392 3.6223 0.00000
393 3.8993 0.00000
394 4.2185 0.00000
395 4.3126 0.00000
396 4.5136 0.00000
397 4.5210 0.00000
398 4.5767 0.00000
399 4.6411 0.00000
400 4.6993 0.00000
401 4.8928 0.00000
402 5.1686 0.00000
403 5.2423 0.00000
404 5.3761 0.00000
405 5.4436 0.00000
406 5.4623 0.00000
407 5.4883 0.00000
408 5.5453 0.00000
409 5.5810 0.00000
410 5.6503 0.00000
411 5.8081 0.00000
412 5.8735 0.00000
413 5.9035 0.00000
414 5.9689 0.00000
415 5.9865 0.00000
416 6.0346 0.00000
417 6.0728 0.00000
418 6.1778 0.00000
419 6.2765 0.00000
420 6.3743 0.00000
421 6.4154 0.00000
422 6.4426 0.00000
423 6.4525 0.00000
424 6.4850 0.00000
425 6.5430 0.00000
426 6.6692 0.00000
427 6.7351 0.00000
428 6.7959 0.00000
429 6.8454 0.00000
430 6.8535 0.00000
431 6.8791 0.00000
432 6.8846 0.00000
433 7.0442 0.00000
434 7.1931 0.00000
435 7.2859 0.00000
436 7.3176 0.00000
437 7.3223 0.00000
438 7.3874 0.00000
439 7.4128 0.00000
440 8.7329 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -24.8170 1.00000
2 -22.3281 1.00000
3 -21.4202 1.00000
4 -13.6018 1.00000
5 -10.9835 1.00000
6 -10.0536 1.00000
7 -9.4387 1.00000
8 -8.7709 1.00000
9 -8.1683 1.00000
10 -8.1593 1.00000
11 -8.0960 1.00000
12 -7.6624 1.00000
13 -7.4707 1.00000
14 -7.2779 1.00000
15 -7.2736 1.00000
16 -7.1542 1.00000
17 -7.0304 1.00000
18 -6.9686 1.00000
19 -6.9536 1.00000
20 -6.9453 1.00000
21 -6.9338 1.00000
22 -6.7911 1.00000
23 -6.7623 1.00000
24 -6.7379 1.00000
25 -6.6887 1.00000
26 -6.6036 1.00000
27 -6.5928 1.00000
28 -6.5575 1.00000
29 -6.5382 1.00000
30 -6.5246 1.00000
31 -6.5206 1.00000
32 -6.4496 1.00000
33 -6.4377 1.00000
34 -6.3825 1.00000
35 -6.3229 1.00000
36 -6.3204 1.00000
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128 -3.9982 1.00000
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130 -3.9486 1.00000
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150 -3.5967 1.00000
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155 -3.5151 1.00000
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162 -3.4146 1.00000
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168 -3.3508 1.00000
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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) -37.74201
E6 (eV) : -19.9244
E8 (eV) : -17.8176
% E8 : 47.21
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1331.54883 1331.54883 1331.54883
Ewald 394170.26577394388.76999************ -7.73198 -63.45055 -76.08915
Hartree404385.80861404443.66999************ -32.84094 -41.19597 -58.33524
E(xc) -2956.14839 -2955.39661 -2974.61294 0.12850 -0.05197 -0.07608
Local ************************818191.11839 47.09021 99.29166 130.81687
n-local 330.73995 337.47817 270.33927 2.80464 1.24434 1.51119
augment 3333.63621 3329.07749 3444.08643 -1.32574 0.08509 -1.01475
Kinetic 9732.09290 9692.35360 10017.13364 -8.19073 1.26838 2.83876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69419 -39.70414 -26.53244 -0.00610 -0.01049 0.00032
-------------------------------------------------------------------------------------
Total -66.94953 -64.70426 -1.58849 -0.07214 -2.81951 -0.34808
in kB -34.68368 -33.52050 -0.82293 -0.03737 -1.46067 -0.18032
external pressure = -23.01 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448440 9.601535640 0.000000000 0.000000000 0.104150007 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086898000 29.052414000 0.104150007 0.104150007 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.888E+01 -.143E+02 -.776E+03 -.884E+01 0.143E+02 0.776E+03 -.412E-01 -.202E-01 0.487E+00 -.773E-04 -.208E-03 -.517E-03
-.418E+01 0.995E+01 -.796E+03 0.413E+01 -.984E+01 0.796E+03 0.556E-01 -.121E+00 0.491E+00 -.359E-03 0.158E-03 -.529E-03
0.659E+02 0.724E+02 -.240E+04 -.662E+02 -.726E+02 0.240E+04 0.371E+00 0.214E+00 -.148E+01 -.114E-03 -.141E-03 -.395E-03
0.425E+02 0.570E+02 -.264E+04 -.428E+02 -.576E+02 0.264E+04 0.320E+00 0.612E+00 0.895E+00 -.395E-04 0.343E-04 -.550E-03
0.813E+02 0.167E+02 -.260E+04 -.819E+02 -.168E+02 0.260E+04 0.633E+00 0.147E+00 0.110E+01 0.146E-04 -.125E-03 -.439E-03
-.228E+02 0.896E+02 -.260E+04 0.230E+02 -.900E+02 0.260E+04 -.217E+00 0.452E+00 -.914E-01 -.350E-03 0.101E-03 -.334E-03
0.732E+02 -.676E+02 -.253E+04 -.739E+02 0.683E+02 0.253E+04 0.614E+00 -.765E+00 0.141E+01 -.120E-03 -.390E-03 -.228E-03
0.925E+01 -.761E+00 -.266E+04 -.931E+01 0.839E+00 0.266E+04 0.422E-01 -.571E-01 0.862E+00 -.373E-03 -.116E-03 -.162E-03
0.291E+02 -.133E+02 -.266E+04 -.292E+02 0.134E+02 0.266E+04 0.833E-01 -.639E-01 0.938E+00 -.226E-03 -.142E-03 -.220E-03
-.167E+01 0.274E+02 -.268E+04 0.170E+01 -.273E+02 0.268E+04 -.167E-01 -.102E+00 0.899E+00 -.234E-03 -.500E-04 -.339E-03
0.172E+02 0.496E+01 -.267E+04 -.172E+02 -.498E+01 0.267E+04 -.589E-02 0.197E-01 0.838E+00 0.400E-03 0.246E-03 -.372E-03
-.196E+02 0.557E+01 -.266E+04 0.196E+02 -.554E+01 0.265E+04 -.873E-02 -.423E-01 0.835E+00 0.141E-03 0.222E-03 -.232E-03
-.384E+02 0.201E+02 -.266E+04 0.384E+02 -.202E+02 0.266E+04 0.309E-02 0.104E+00 0.814E+00 -.351E-05 0.303E-03 -.166E-03
-.106E+03 0.209E+02 -.252E+04 0.108E+03 -.214E+02 0.252E+04 -.107E+01 0.459E+00 0.124E+01 -.267E-04 0.203E-03 -.263E-03
-.145E+02 -.304E+02 -.266E+04 0.146E+02 0.306E+02 0.266E+04 -.920E-01 -.150E+00 0.897E+00 0.365E-03 0.582E-04 -.301E-03
-.454E+02 -.920E+02 -.245E+04 0.461E+02 0.938E+02 0.245E+04 -.694E+00 -.183E+01 0.299E+01 0.258E-03 -.200E-03 -.225E-03
0.655E+01 -.577E+02 -.265E+04 -.669E+01 0.580E+02 0.265E+04 0.143E+00 -.236E+00 0.951E+00 0.238E-03 -.334E-04 -.136E-03
-.597E+02 -.236E+02 -.264E+04 0.599E+02 0.237E+02 0.264E+04 -.234E+00 -.866E-01 0.106E+01 0.920E-04 0.515E-04 -.237E-03
0.429E+02 0.536E+02 -.176E+04 -.406E+02 -.492E+02 0.175E+04 -.396E+01 -.312E+01 0.108E+02 0.147E-04 -.265E-04 -.255E-04
0.635E+02 0.639E+02 -.344E+03 -.672E+02 -.705E+02 0.349E+03 0.365E+01 0.603E+01 -.446E+01 0.232E-04 0.100E-04 -.127E-04
-.112E+02 0.927E+02 -.281E+03 0.113E+02 -.986E+02 0.277E+03 -.999E-01 0.604E+01 0.385E+01 -.965E-05 0.216E-04 -.153E-04
0.245E+03 -.862E+02 -.189E+04 -.257E+03 0.126E+03 0.189E+04 0.130E+02 -.401E+02 0.490E+01 0.105E-03 -.233E-04 -.407E-04
-.180E+03 -.282E+03 -.192E+04 0.206E+03 0.326E+03 0.193E+04 -.256E+02 -.444E+02 -.120E+02 0.137E-04 -.883E-04 0.115E-04
-.145E+03 0.205E+03 -.196E+04 0.166E+03 -.207E+03 0.200E+04 -.212E+02 0.910E+00 -.392E+02 -.334E-04 0.105E-03 -.678E-04
-----------------------------------------------------------------------------------------------
0.347E+02 0.757E+02 0.392E+02 0.142E-12 0.369E-12 0.139E-10 -.347E+02 -.757E+02 -.392E+02 0.117E-03 0.252E-04 -.176E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.16134 6.42636 0.28638 0.009250 -0.005915 -0.002579
9.77305 8.82652 0.28437 -0.000394 0.001175 -0.009203
8.38774 6.42266 0.28985 0.003551 -0.004027 -0.027210
7.00509 8.82833 0.27454 0.002078 0.001419 -0.024905
12.54786 4.01975 0.27317 0.005910 0.001766 -0.003460
11.16567 1.61917 0.26558 -0.003875 0.002825 0.006028
9.77309 4.02196 0.28855 0.000076 -0.000883 0.005594
2.84354 1.61639 0.26886 0.004999 0.005812 -0.000128
15.31929 8.82740 0.27845 0.000529 -0.004634 -0.003684
13.93150 6.42592 0.27843 0.002347 -0.000975 -0.000097
12.54881 8.82553 0.28719 0.000616 -0.000007 0.001333
5.61607 6.42425 0.28227 -0.006550 -0.007767 0.002803
8.38809 1.62313 0.29972 -0.004907 -0.001930 0.001757
7.00258 4.02218 0.30825 -0.002457 -0.003821 0.046405
5.61867 1.62427 0.30052 0.000691 0.001454 0.032189
4.23356 4.02139 0.29213 0.002558 -0.007349 0.025867
12.54501 7.23052 2.58260 0.001612 0.004842 -0.005339
11.15703 4.82773 2.57047 0.003671 0.007277 -0.009768
9.77193 7.22606 2.57924 0.002094 0.006289 -0.037216
2.84493 4.82930 2.56874 0.001021 0.009380 0.000217
5.62154 0.02733 2.58530 -0.006990 -0.005255 -0.004889
4.24290 2.42999 2.59446 -0.001596 0.002153 0.009338
2.84839 0.02619 2.58553 -0.003113 0.016412 -0.023550
1.46613 2.42240 2.56569 0.011271 0.004698 -0.019190
8.38606 4.82135 2.60342 0.010288 0.020014 -0.021986
7.00022 7.22500 2.57035 0.002991 0.011349 -0.044451
5.62217 4.82226 2.60637 -0.009507 0.004631 0.016739
4.23012 7.22864 2.57012 0.002549 0.001405 -0.005507
9.77112 2.42600 2.57892 0.006734 -0.012524 -0.027313
8.38590 0.03052 2.58879 0.002757 -0.001469 -0.009821
7.00181 2.43399 2.62920 -0.005924 -0.015946 0.015862
0.07540 0.02963 2.57373 0.016755 -0.000415 -0.028607
5.64449 3.24664 4.93335 0.038148 0.043904 0.065602
4.22066 5.63215 4.82606 0.005716 0.005507 0.018412
2.84922 3.22722 4.82412 0.008274 0.007808 0.019895
12.54377 5.62803 4.82393 0.002668 -0.000810 0.001682
7.00033 0.83024 4.86675 -0.003362 0.005766 0.010762
11.15446 8.04170 4.84060 0.001919 -0.001697 -0.007455
4.23325 0.84431 4.84270 0.009185 0.017810 0.010834
13.93018 8.03848 4.83567 0.002871 -0.005864 0.006202
9.77700 5.63248 4.83163 0.020625 0.014307 -0.027936
8.38235 3.23013 4.89447 -0.000894 0.020680 -0.022144
7.00142 5.63200 4.85594 -0.001306 -0.012359 0.013270
11.16215 3.22461 4.81236 0.011040 -0.000407 -0.000241
8.38044 8.03990 4.82834 0.013715 0.039125 -0.049635
1.45889 0.83820 4.84015 0.009972 0.010118 -0.015831
5.61450 8.04486 4.82307 -0.000726 0.011193 -0.017510
9.77272 0.84060 4.84121 0.002571 -0.004718 -0.005468
6.98196 4.05408 7.26596 0.067468 -0.041178 -0.018138
5.59262 1.61040 7.17812 0.029560 0.063762 0.008691
4.18176 4.04398 7.13712 0.052369 0.004232 0.021257
8.39264 1.61065 7.18716 -0.030344 0.068001 0.042959
5.57458 6.48538 7.09824 0.017344 -0.013997 -0.017639
15.30595 8.85050 7.14517 -0.013742 0.020424 -0.017351
13.91627 6.44901 7.13065 0.007659 0.003542 0.005427
12.54045 8.84316 7.15642 0.009486 0.011467 -0.008348
2.83257 1.64507 7.14881 0.007963 0.006673 0.002490
12.53855 4.04405 7.12657 -0.005318 -0.014389 -0.007214
11.15704 1.64115 7.14650 -0.015327 -0.003480 -0.022841
9.81556 4.03087 7.10749 0.004957 0.009257 -0.031887
9.77294 8.85987 7.14855 0.021276 0.033297 -0.023561
8.41437 6.51900 7.08330 -0.010660 0.013659 -0.044231
6.98518 8.86659 7.14775 -0.000264 0.000621 -0.036298
11.17053 6.45152 7.12751 0.017622 0.001214 -0.013407
7.49177 4.62891 9.32924 -1.730024 1.292840 -0.243441
5.67221 4.25415 10.64675 -0.013026 -0.557876 -0.032762
8.17547 2.64908 9.54296 0.078248 0.207627 -0.040533
6.06961 4.98418 10.14254 0.956602 -0.054779 -0.144926
8.21655 5.85858 9.59147 0.255692 -0.174088 -0.012603
8.18695 3.48136 10.11718 0.123009 -1.057177 0.778686
-----------------------------------------------------------------------------------
total drift: -0.000203 -0.000037 -0.000369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -441.0014259749 eV
energy without entropy= -441.0104407756 energy(sigma->0) = -441.00443091
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.0 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.374 0.213 7.203 7.791
3 0.375 0.213 7.204 7.792
4 0.373 0.213 7.206 7.792
5 0.374 0.212 7.205 7.792
6 0.373 0.212 7.207 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.211 7.207 7.793
9 0.374 0.213 7.204 7.791
10 0.375 0.213 7.202 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.212 7.205 7.791
13 0.375 0.214 7.202 7.791
14 0.377 0.214 7.201 7.792
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.366 0.273 7.196 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.195 7.835
21 0.365 0.272 7.198 7.835
22 0.363 0.269 7.205 7.837
23 0.366 0.272 7.195 7.833
24 0.365 0.273 7.193 7.831
25 0.365 0.273 7.197 7.835
26 0.363 0.271 7.205 7.839
27 0.365 0.272 7.197 7.833
28 0.365 0.272 7.197 7.834
29 0.363 0.271 7.204 7.838
30 0.365 0.272 7.197 7.835
31 0.365 0.271 7.196 7.832
32 0.365 0.272 7.197 7.833
33 0.367 0.272 7.195 7.834
34 0.366 0.273 7.200 7.838
35 0.366 0.273 7.198 7.836
36 0.365 0.273 7.198 7.836
37 0.365 0.271 7.201 7.837
38 0.364 0.271 7.199 7.834
39 0.365 0.272 7.198 7.835
40 0.364 0.271 7.199 7.835
41 0.366 0.275 7.198 7.840
42 0.365 0.270 7.204 7.839
43 0.365 0.271 7.206 7.842
44 0.366 0.274 7.199 7.839
45 0.367 0.276 7.194 7.837
46 0.365 0.272 7.200 7.837
47 0.365 0.273 7.198 7.836
48 0.365 0.271 7.201 7.837
49 0.389 0.294 7.180 7.862
50 0.373 0.214 7.211 7.798
51 0.374 0.214 7.212 7.801
52 0.377 0.216 7.216 7.808
53 0.373 0.213 7.220 7.806
54 0.378 0.219 7.199 7.796
55 0.378 0.218 7.200 7.796
56 0.378 0.218 7.199 7.794
57 0.377 0.216 7.201 7.794
58 0.378 0.220 7.199 7.797
59 0.377 0.217 7.200 7.795
60 0.373 0.214 7.227 7.813
61 0.377 0.218 7.203 7.798
62 0.363 0.219 7.218 7.800
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.206 7.798
65 1.113 1.845 0.526 3.484
66 0.152 0.006 0.000 0.158
67 0.136 0.005 0.000 0.142
68 1.271 2.876 0.014 4.161
69 1.295 2.845 0.021 4.161
70 1.271 2.908 0.018 4.196
--------------------------------------------------
tot 28.93 26.14 461.49 516.57
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
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 105933. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14080. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 31680. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5564.024
User time (sec): 4622.960
System time (sec): 941.064
Elapsed time (sec): 5577.987
Maximum memory used (kb): 214400.
Average memory used (kb): N/A
Minor page faults: 160255
Major page faults: 0
Voluntary context switches: 3198