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 2023.07.27 13:00:06
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.668 0.668 0.008- 3 2.77 2 2.77 11 2.77 10 2.77 5 2.77 7 2.78 19 2.79 18 2.79
17 2.80
2 0.418 0.918 0.007- 4 2.76 3 2.77 8 2.77 1 2.77 15 2.78 11 2.78 19 2.80 23 2.80
21 2.81
3 0.418 0.669 0.008- 4 2.77 2 2.77 12 2.77 1 2.77 7 2.78 14 2.78 19 2.80 26 2.80
25 2.80
4 0.169 0.918 0.007- 2 2.76 3 2.77 8 2.77 12 2.77 6 2.78 9 2.78 26 2.80 23 2.80
32 2.81
5 0.918 0.418 0.008- 16 2.77 10 2.77 7 2.77 6 2.77 1 2.77 8 2.77 24 2.79 18 2.80
20 2.80
6 0.918 0.168 0.008- 9 2.77 7 2.77 13 2.77 5 2.77 8 2.77 4 2.78 32 2.78 24 2.79
29 2.82
7 0.668 0.418 0.008- 6 2.77 13 2.77 14 2.77 5 2.77 1 2.78 3 2.78 18 2.79 25 2.79
29 2.81
8 0.168 0.168 0.008- 4 2.77 2 2.77 6 2.77 15 2.77 5 2.77 16 2.78 23 2.79 24 2.80
22 2.80
9 0.918 0.919 0.008- 6 2.77 11 2.77 13 2.77 10 2.77 12 2.77 4 2.78 32 2.79 28 2.79
30 2.82
10 0.918 0.668 0.008- 16 2.77 5 2.77 11 2.77 9 2.77 12 2.77 1 2.77 20 2.79 28 2.79
17 2.79
11 0.668 0.918 0.008- 13 2.77 9 2.77 15 2.77 10 2.77 1 2.77 2 2.78 17 2.78 21 2.79
30 2.81
12 0.168 0.668 0.008- 3 2.77 4 2.77 10 2.77 16 2.77 9 2.77 14 2.77 26 2.79 28 2.80
27 2.80
13 0.668 0.168 0.009- 7 2.77 11 2.77 14 2.77 15 2.77 9 2.77 6 2.77 30 2.79 29 2.79
31 2.80
14 0.418 0.418 0.008- 15 2.77 13 2.77 16 2.77 7 2.77 12 2.77 3 2.78 25 2.78 27 2.79
31 2.81
15 0.418 0.168 0.008- 14 2.77 13 2.77 11 2.77 16 2.77 8 2.77 2 2.78 21 2.78 22 2.79
31 2.82
16 0.168 0.418 0.008- 14 2.77 15 2.77 5 2.77 10 2.77 12 2.77 8 2.78 22 2.79 20 2.79
27 2.80
17 0.751 0.752 0.087- 36 2.76 38 2.77 21 2.77 28 2.77 20 2.77 19 2.77 30 2.77 40 2.77
18 2.77 11 2.78 10 2.79 1 2.80
18 0.751 0.502 0.087- 36 2.76 44 2.77 25 2.77 24 2.77 41 2.77 29 2.77 20 2.77 19 2.77
17 2.77 7 2.79 1 2.79 5 2.80
19 0.501 0.752 0.087- 21 2.77 26 2.77 23 2.77 41 2.77 25 2.77 38 2.77 17 2.77 18 2.77
45 2.77 1 2.79 3 2.80 2 2.80
20 0.001 0.502 0.087- 35 2.76 36 2.76 34 2.76 28 2.77 17 2.77 22 2.77 27 2.77 24 2.77
18 2.77 16 2.79 10 2.79 5 2.80
21 0.501 0.002 0.087- 38 2.76 39 2.76 19 2.77 17 2.77 23 2.77 22 2.77 30 2.77 31 2.77
15 2.78 11 2.79 2 2.81 37 2.82
22 0.251 0.252 0.087- 39 2.75 35 2.76 31 2.77 21 2.77 27 2.77 23 2.77 20 2.77 24 2.78
15 2.79 16 2.79 33 2.80 8 2.80
23 0.251 0.002 0.087- 26 2.77 19 2.77 32 2.77 21 2.77 45 2.77 24 2.77 46 2.77 22 2.77
39 2.78 8 2.79 2 2.80 4 2.80
24 0.001 0.252 0.087- 46 2.76 35 2.77 18 2.77 32 2.77 29 2.77 23 2.77 20 2.77 22 2.78
44 2.78 6 2.79 5 2.79 8 2.80
25 0.501 0.502 0.087- 41 2.77 27 2.77 18 2.77 19 2.77 26 2.77 43 2.77 31 2.77 29 2.78
14 2.78 7 2.79 3 2.80 42 2.80
26 0.251 0.752 0.087- 32 2.77 23 2.77 19 2.77 25 2.77 45 2.77 28 2.77 47 2.77 27 2.77
43 2.78 12 2.79 3 2.80 4 2.80
27 0.251 0.502 0.087- 34 2.76 43 2.77 25 2.77 31 2.77 22 2.77 20 2.77 26 2.77 28 2.77
33 2.78 14 2.79 16 2.80 12 2.80
28 0.001 0.752 0.087- 34 2.76 47 2.76 32 2.77 20 2.77 17 2.77 26 2.77 30 2.77 27 2.77
40 2.78 9 2.79 10 2.79 12 2.80
29 0.751 0.252 0.088- 44 2.75 30 2.77 48 2.77 31 2.77 24 2.77 18 2.77 32 2.77 25 2.78
42 2.79 13 2.79 7 2.81 6 2.82
30 0.751 0.002 0.088- 40 2.75 29 2.77 31 2.77 28 2.77 17 2.77 32 2.77 21 2.77 48 2.77
37 2.78 13 2.79 11 2.81 9 2.82
31 0.501 0.252 0.088- 37 2.77 33 2.77 30 2.77 29 2.77 22 2.77 27 2.77 21 2.77 25 2.77
42 2.78 13 2.80 14 2.81 15 2.82
32 0.001 0.002 0.087- 47 2.76 46 2.76 26 2.77 23 2.77 28 2.77 24 2.77 30 2.77 29 2.77
6 2.78 9 2.79 4 2.81 48 2.82
33 0.335 0.337 0.166- 42 2.76 43 2.76 31 2.77 34 2.77 37 2.77 39 2.78 35 2.78 27 2.78
51 2.78 50 2.79 22 2.80 49 2.83
34 0.084 0.586 0.164- 27 2.76 28 2.76 20 2.76 33 2.77 40 2.77 36 2.77 35 2.77 43 2.78
47 2.78 53 2.79 51 2.80 55 2.81
35 0.084 0.336 0.164- 20 2.76 22 2.76 24 2.77 39 2.77 46 2.77 34 2.77 44 2.78 36 2.78
33 2.78 57 2.79 51 2.81 58 2.81
36 0.834 0.586 0.164- 17 2.76 20 2.76 18 2.76 44 2.77 40 2.77 41 2.77 34 2.77 38 2.78
35 2.78 58 2.80 64 2.80 55 2.81
37 0.584 0.087 0.166- 48 2.74 42 2.76 31 2.77 56 2.77 33 2.77 39 2.77 40 2.78 38 2.78
30 2.78 50 2.79 21 2.82 52 2.88
38 0.584 0.837 0.164- 21 2.76 39 2.76 17 2.77 40 2.77 19 2.77 45 2.77 36 2.78 41 2.78
37 2.78 64 2.80 61 2.81 56 2.81
39 0.335 0.086 0.164- 22 2.75 21 2.76 38 2.76 35 2.77 37 2.77 23 2.78 33 2.78 45 2.78
46 2.79 61 2.80 57 2.81 50 2.81
40 0.834 0.836 0.165- 30 2.75 38 2.77 47 2.77 36 2.77 34 2.77 17 2.77 48 2.78 37 2.78
28 2.78 55 2.79 54 2.80 56 2.81
41 0.584 0.586 0.164- 43 2.76 25 2.77 45 2.77 42 2.77 19 2.77 44 2.77 18 2.77 36 2.77
38 2.78 60 2.80 64 2.80 62 2.81
42 0.584 0.336 0.166- 48 2.76 33 2.76 37 2.76 43 2.76 41 2.77 44 2.77 31 2.78 60 2.78
29 2.79 25 2.80 49 2.82 52 2.87
43 0.335 0.586 0.165- 33 2.76 42 2.76 41 2.76 27 2.77 45 2.77 25 2.77 34 2.78 26 2.78
47 2.78 53 2.80 62 2.81 49 2.84
44 0.834 0.336 0.165- 29 2.75 18 2.77 36 2.77 41 2.77 48 2.77 46 2.77 42 2.77 35 2.78
24 2.78 58 2.79 59 2.80 60 2.80
45 0.334 0.836 0.164- 41 2.77 43 2.77 23 2.77 26 2.77 38 2.77 47 2.77 19 2.77 46 2.78
39 2.78 62 2.79 61 2.80 63 2.81
46 0.084 0.086 0.164- 24 2.76 32 2.76 47 2.76 44 2.77 35 2.77 23 2.77 45 2.78 48 2.78
39 2.79 63 2.80 57 2.81 59 2.81
47 0.083 0.837 0.164- 32 2.76 28 2.76 46 2.76 40 2.77 26 2.77 45 2.77 34 2.78 48 2.78
43 2.78 53 2.79 63 2.81 54 2.81
48 0.832 0.087 0.166- 37 2.74 42 2.76 29 2.77 54 2.77 44 2.77 30 2.77 59 2.78 40 2.78
46 2.78 47 2.78 32 2.82 52 2.88
49 0.416 0.422 0.246- 53 2.77 52 2.77 62 2.78 51 2.78 60 2.79 50 2.80 42 2.82 33 2.83
43 2.84
50 0.416 0.170 0.244- 61 2.76 57 2.76 51 2.77 56 2.77 52 2.79 37 2.79 33 2.79 49 2.80
39 2.81
51 0.166 0.420 0.244- 58 2.76 57 2.77 50 2.77 55 2.77 53 2.78 33 2.78 49 2.78 34 2.80
35 2.81
52 0.666 0.172 0.249- 66 1.55 49 2.77 60 2.78 59 2.78 50 2.79 54 2.79 56 2.79 42 2.87
37 2.88 48 2.88
53 0.165 0.671 0.243- 54 2.76 55 2.76 49 2.77 63 2.77 51 2.78 62 2.79 47 2.79 34 2.79
43 2.80
54 0.916 0.920 0.244- 53 2.76 63 2.77 48 2.77 59 2.77 55 2.77 56 2.77 52 2.79 40 2.80
47 2.81
55 0.916 0.670 0.244- 64 2.76 53 2.76 58 2.77 51 2.77 54 2.77 56 2.77 40 2.79 36 2.81
34 2.81
56 0.666 0.920 0.244- 64 2.76 61 2.77 37 2.77 50 2.77 55 2.77 54 2.77 52 2.79 40 2.81
38 2.81
57 0.167 0.170 0.243- 50 2.76 59 2.76 51 2.77 61 2.77 63 2.77 58 2.77 35 2.79 46 2.81
39 2.81
58 0.917 0.420 0.243- 60 2.76 51 2.76 57 2.77 55 2.77 59 2.77 64 2.77 44 2.79 36 2.80
35 2.81
59 0.917 0.170 0.244- 63 2.76 57 2.76 54 2.77 58 2.77 48 2.78 60 2.78 52 2.78 44 2.80
46 2.81
60 0.668 0.422 0.244- 58 2.76 64 2.76 59 2.78 52 2.78 42 2.78 62 2.78 49 2.79 41 2.80
44 2.80
61 0.417 0.921 0.244- 62 2.76 50 2.76 56 2.77 57 2.77 64 2.78 63 2.78 39 2.80 45 2.80
38 2.81
62 0.416 0.672 0.244- 61 2.76 63 2.76 64 2.77 49 2.78 60 2.78 53 2.79 45 2.79 43 2.81
41 2.81
63 0.166 0.921 0.244- 59 2.76 62 2.76 57 2.77 54 2.77 53 2.77 61 2.78 46 2.80 47 2.81
45 2.81
64 0.667 0.671 0.243- 60 2.76 55 2.76 56 2.76 58 2.77 62 2.77 61 2.78 38 2.80 36 2.80
41 2.80
65 0.296 0.427 0.340- 67 0.96 70 2.05
66 0.645 0.204 0.301- 52 1.55
67 0.281 0.519 0.347- 65 0.96
68 0.510 0.380 0.385-
69 0.404 0.636 0.365-
70 0.433 0.497 0.354- 65 2.05
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 : 3092.6652
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052400000 0.000000000 0.000000000 0.034420564
length of vectors
11.086900000 11.086900001 29.052400000 0.104149991 0.104149991 0.034420564
position of ions in fractional coordinates (direct lattice)
0.667956370 0.668427670 0.007820910
0.417879130 0.918138900 0.007329310
0.418008680 0.668568700 0.007550600
0.168600060 0.918166800 0.007211500
0.918229300 0.418261180 0.007973100
0.918069910 0.168248920 0.008140230
0.668287130 0.417964080 0.008194020
0.168370410 0.167867960 0.007727200
0.918040430 0.918516830 0.008169400
0.918218600 0.668334080 0.008004810
0.668228240 0.918495660 0.008216820
0.168322970 0.668421230 0.007937040
0.668140610 0.168292250 0.009027170
0.418306450 0.417979980 0.008437920
0.418304100 0.168366470 0.008383570
0.168257930 0.418268110 0.008209000
0.751118330 0.752145440 0.086731720
0.751045180 0.501921210 0.086731640
0.500896030 0.752286250 0.086514190
0.001172650 0.502124390 0.086866210
0.501127300 0.001808850 0.086678380
0.251375060 0.252011030 0.086892830
0.251134220 0.002000690 0.086505080
0.001043580 0.251968190 0.086673060
0.501018150 0.502322180 0.086784110
0.251141750 0.752354470 0.086546670
0.251464480 0.501959770 0.087093880
0.001138720 0.752140680 0.086770700
0.751115740 0.251825550 0.087841050
0.751042680 0.002324910 0.087877230
0.501293910 0.251945150 0.088127690
0.001486980 0.001764830 0.086627510
0.334535910 0.336900660 0.165759780
0.084113040 0.585977980 0.164422890
0.084452040 0.335551500 0.164236880
0.833877040 0.585992030 0.164282320
0.584463630 0.087063410 0.166191540
0.583788290 0.836713460 0.164322130
0.334665420 0.086278030 0.164289880
0.833945680 0.835922840 0.164722380
0.583682050 0.586090620 0.164459420
0.583611250 0.336322430 0.166231790
0.334563760 0.585768720 0.164762150
0.833765920 0.336261910 0.164661200
0.334056030 0.835855390 0.164492910
0.083515770 0.085969970 0.164223570
0.083403160 0.836735680 0.164269040
0.831967330 0.087199680 0.166076490
0.415922640 0.422165420 0.246034840
0.415854730 0.169922530 0.244272840
0.166108300 0.420076300 0.243660160
0.665876950 0.171833960 0.248705840
0.165404370 0.671077620 0.243173850
0.916478330 0.920430730 0.243888710
0.916470030 0.670426370 0.243509030
0.666310530 0.920400400 0.243913750
0.166617290 0.170189300 0.243386710
0.917077320 0.420141940 0.243388250
0.917436890 0.169911300 0.243760210
0.667535090 0.421527480 0.243985680
0.416555450 0.920788210 0.243575000
0.416021690 0.672355700 0.243918770
0.166111700 0.920750670 0.243602040
0.667172380 0.670591080 0.243357430
0.296218970 0.427463400 0.340179390
0.645075180 0.204408030 0.300802850
0.281334120 0.518848840 0.346966300
0.510025180 0.380367170 0.385413410
0.403702920 0.636442590 0.364634720
0.432792840 0.496953490 0.354148480
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)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420564 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420564
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 2 3 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 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 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 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 13.100930 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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052400000 0.000000000 0.000000000 0.034420564
length of vectors
11.086900000 11.086900001 29.052400000 0.104149991 0.104149991 0.034420564
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66795637 0.66842767 0.00782091
0.41787913 0.91813890 0.00732931
0.41800868 0.66856870 0.00755060
0.16860006 0.91816680 0.00721150
0.91822930 0.41826118 0.00797310
0.91806991 0.16824892 0.00814023
0.66828713 0.41796408 0.00819402
0.16837041 0.16786796 0.00772720
0.91804043 0.91851683 0.00816940
0.91821860 0.66833408 0.00800481
0.66822824 0.91849566 0.00821682
0.16832297 0.66842123 0.00793704
0.66814061 0.16829225 0.00902717
0.41830645 0.41797998 0.00843792
0.41830410 0.16836647 0.00838357
0.16825793 0.41826811 0.00820900
0.75111833 0.75214544 0.08673172
0.75104518 0.50192121 0.08673164
0.50089603 0.75228625 0.08651419
0.00117265 0.50212439 0.08686621
0.50112730 0.00180885 0.08667838
0.25137506 0.25201103 0.08689283
0.25113422 0.00200069 0.08650508
0.00104358 0.25196819 0.08667306
0.50101815 0.50232218 0.08678411
0.25114175 0.75235447 0.08654667
0.25146448 0.50195977 0.08709388
0.00113872 0.75214068 0.08677070
0.75111574 0.25182555 0.08784105
0.75104268 0.00232491 0.08787723
0.50129391 0.25194515 0.08812769
0.00148698 0.00176483 0.08662751
0.33453591 0.33690066 0.16575978
0.08411304 0.58597798 0.16442289
0.08445204 0.33555150 0.16423688
0.83387704 0.58599203 0.16428232
0.58446363 0.08706341 0.16619154
0.58378829 0.83671346 0.16432213
0.33466542 0.08627803 0.16428988
0.83394568 0.83592284 0.16472238
0.58368205 0.58609062 0.16445942
0.58361125 0.33632243 0.16623179
0.33456376 0.58576872 0.16476215
0.83376592 0.33626191 0.16466120
0.33405603 0.83585539 0.16449291
0.08351577 0.08596997 0.16422357
0.08340316 0.83673568 0.16426904
0.83196733 0.08719968 0.16607649
0.41592264 0.42216542 0.24603484
0.41585473 0.16992253 0.24427284
0.16610830 0.42007630 0.24366016
0.66587695 0.17183396 0.24870584
0.16540437 0.67107762 0.24317385
0.91647833 0.92043073 0.24388871
0.91647003 0.67042637 0.24350903
0.66631053 0.92040040 0.24391375
0.16661729 0.17018930 0.24338671
0.91707732 0.42014194 0.24338825
0.91743689 0.16991130 0.24376021
0.66753509 0.42152748 0.24398568
0.41655545 0.92078821 0.24357500
0.41602169 0.67235570 0.24391877
0.16611170 0.92075067 0.24360204
0.66717238 0.67059108 0.24335743
0.29621897 0.42746340 0.34017939
0.64507518 0.20440803 0.30080285
0.28133412 0.51884884 0.34696630
0.51002518 0.38036717 0.38541341
0.40370292 0.63644259 0.36463472
0.43279284 0.49695349 0.35414848
position of ions in cartesian coordinates (Angst):
11.11096085 6.41793304 0.22721621
9.72264121 8.81554467 0.21293405
8.34059759 6.41928714 0.21936305
6.95906375 8.81581255 0.20951138
12.49892636 4.01595022 0.23163769
11.11122876 1.61544824 0.23649322
9.72619556 4.01309760 0.23805595
2.79727354 1.61179044 0.22449371
15.26997456 8.81917337 0.23734068
13.88507435 6.41703443 0.23255894
12.50021444 8.81897011 0.23871834
5.57153960 6.41787120 0.23059006
8.34052780 1.61586427 0.26226095
6.95477290 4.01325026 0.24514183
5.57102683 1.61657690 0.24356283
4.18410720 4.01601675 0.23849115
12.49705445 7.22175231 2.51976462
11.10913794 4.81921509 2.51976230
9.72364541 7.22310430 2.51344485
2.79650250 4.82116593 2.52367188
5.56597553 0.01736774 2.51821497
4.18398070 2.41969324 2.52444525
2.79539071 0.01920970 2.51318019
1.40834313 2.41928191 2.51806041
8.33933602 4.82306502 2.52128668
6.95502285 7.22375932 2.51438848
5.57055043 4.81958533 2.53028624
4.18207913 7.22170661 2.52089708
9.72352744 2.41791235 2.55199332
8.33962311 0.02232271 2.55304444
6.95444079 2.41906069 2.56032090
0.02626925 0.01694508 2.51673707
5.57655814 3.23476417 4.81571943
4.18089250 5.62628929 4.77687957
2.79642428 3.22181016 4.77147553
12.49352887 5.62642419 4.77279567
6.96252148 0.83594256 4.82826310
11.11068162 8.03373529 4.77395225
4.18867999 0.82840170 4.77301531
13.87976883 8.02614412 4.78558047
9.72018857 5.62737080 4.77794085
8.33482614 3.22921227 4.82943246
6.95645456 5.62428007 4.78673589
11.10793046 3.22863119 4.78380305
8.33716836 8.02549650 4.77891382
1.40250122 0.82544385 4.77108885
5.56308490 8.03394863 4.77240986
9.70732566 0.83725096 4.82492062
6.95154561 4.05343692 7.14790259
5.55249685 1.63151747 7.09671226
4.17029808 4.03337816 7.07891243
8.33506412 1.64987013 7.22550155
5.55390694 6.44337663 7.06478396
15.26326533 8.83754976 7.08555236
13.87728664 6.43712363 7.07452174
12.48951181 8.83725854 7.08627983
2.79070511 1.63407887 7.07096805
12.49658038 4.03400840 7.07101279
11.11342585 1.63140964 7.08181913
9.73761130 4.04731172 7.08836957
9.72265202 8.84098211 7.07643833
8.33956108 6.45564816 7.08642567
6.94579911 8.84062167 7.07722391
11.11426158 6.43870510 7.07011740
5.65377208 4.10430567 9.88302771
8.28500971 1.96263127 8.73904472
5.99533586 4.98174636 10.08020373
7.76314456 3.65210948 11.19718455
8.00390158 6.11082711 10.59351374
7.55316776 4.77151735 10.28886330
--------------------------------------------------------------------------------------------------------
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 4775 (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) : 0.4179959E+04 (-0.2504292E+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 = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403587.69348084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.27372624
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00144795
eigenvalues EBANDS = 2480.78574688
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4179.95899209 eV
energy without entropy = 4179.95754414 energy(sigma->0) = 4179.95850944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.4278481E+04 (-0.3874238E+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 = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403587.69348084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.27372624
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00130668
eigenvalues EBANDS = -1797.69219795
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.52170738 eV
energy without entropy = -98.52040070 energy(sigma->0) = -98.52127182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10104
total energy-change (2. order) :-0.3164881E+03 (-0.2945415E+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 = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403587.69348084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.27372624
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00305931
eigenvalues EBANDS = -2114.18462106
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00976449 eV
energy without entropy = -415.01282380 energy(sigma->0) = -415.01078426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8334953E+01 (-0.8227820E+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 = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403587.69348084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.27372624
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00381178
eigenvalues EBANDS = -2122.52032672
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.34471768 eV
energy without entropy = -423.34852946 energy(sigma->0) = -423.34598828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11600
total energy-change (2. order) :-0.2979406E+00 (-0.2964948E+00)
number of electron 666.0000011 magnetization 66.9757878
augmentation part 187.5707630 magnetization 52.0158864
Broyden mixing:
rms(total) = 0.10176E+02 rms(broyden)= 0.10176E+02
rms(prec ) = 0.10246E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403587.69348084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.27372624
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00384953
eigenvalues EBANDS = -2122.81830510
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.64265831 eV
energy without entropy = -423.64650784 energy(sigma->0) = -423.64394149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9431
total energy-change (2. order) : 0.4546626E+02 (-0.9604265E+01)
number of electron 666.0000012 magnetization 64.0391224
augmentation part 198.1948567 magnetization 46.6750844
Broyden mixing:
rms(total) = 0.68515E+01 rms(broyden)= 0.68512E+01
rms(prec ) = 0.71616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402740.60485069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.84247432
PAW double counting = 51879.98518449 -50169.60333626
entropy T*S EENTRO = -0.00316869
eigenvalues EBANDS = -2833.72169388
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.17639837 eV
energy without entropy = -378.17322968 energy(sigma->0) = -378.17534214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10035
total energy-change (2. order) :-0.1568967E+03 (-0.1835487E+02)
number of electron 666.0000012 magnetization 61.5001320
augmentation part 191.9998466 magnetization 48.4909373
Broyden mixing:
rms(total) = 0.10003E+02 rms(broyden)= 0.10003E+02
rms(prec ) = 0.11882E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
1.3779 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403540.85210433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.24607586
PAW double counting = 56573.95924542 -54904.16989238
entropy T*S EENTRO = -0.00129403
eigenvalues EBANDS = -2141.18414951
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -535.07312664 eV
energy without entropy = -535.07183261 energy(sigma->0) = -535.07269530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9811
total energy-change (2. order) : 0.9483067E+02 (-0.6878360E+01)
number of electron 666.0000012 magnetization 59.7366065
augmentation part 198.4212323 magnetization 47.5109259
Broyden mixing:
rms(total) = 0.72132E+01 rms(broyden)= 0.72131E+01
rms(prec ) = 0.85053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7773
1.6708 0.3904 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403245.66503157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.39669594
PAW double counting = 59695.52686352 -58059.38640887
entropy T*S EENTRO = -0.00970206
eigenvalues EBANDS = -2310.03386995
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.24246067 eV
energy without entropy = -440.23275861 energy(sigma->0) = -440.23922665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10018
total energy-change (2. order) : 0.4567629E+02 (-0.5608988E+01)
number of electron 666.0000013 magnetization 57.2709949
augmentation part 200.2387745 magnetization 48.1168185
Broyden mixing:
rms(total) = 0.52586E+01 rms(broyden)= 0.52584E+01
rms(prec ) = 0.71297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
2.0573 0.7032 0.3396 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402861.87864329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.14899984
PAW double counting = 61206.76176405 -59583.81341822
entropy T*S EENTRO = -0.00938828
eigenvalues EBANDS = -2638.70447372
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.56616728 eV
energy without entropy = -394.55677900 energy(sigma->0) = -394.56303786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.1138204E+02 (-0.4557336E+01)
number of electron 666.0000012 magnetization 55.5649222
augmentation part 199.9416280 magnetization 41.4300916
Broyden mixing:
rms(total) = 0.59882E+01 rms(broyden)= 0.59878E+01
rms(prec ) = 0.74821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7423
2.2522 0.7591 0.2809 0.2809 0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403015.46053529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.26822727
PAW double counting = 62233.74536558 -60615.01626717
entropy T*S EENTRO = -0.00722070
eigenvalues EBANDS = -2495.40676583
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.94820381 eV
energy without entropy = -405.94098312 energy(sigma->0) = -405.94579691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9395
total energy-change (2. order) : 0.4836186E+02 (-0.1031222E+01)
number of electron 666.0000012 magnetization 55.1646201
augmentation part 200.8808816 magnetization 39.3710409
Broyden mixing:
rms(total) = 0.25391E+01 rms(broyden)= 0.25390E+01
rms(prec ) = 0.27686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
1.9938 0.6794 0.6794 0.2899 0.2899 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403013.22867954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93247115
PAW double counting = 62860.76294748 -61247.59211085
entropy T*S EENTRO = -0.01971501
eigenvalues EBANDS = -2446.37024731
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.58634174 eV
energy without entropy = -357.56662673 energy(sigma->0) = -357.57977007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) :-0.8072412E+01 (-0.1077674E+01)
number of electron 666.0000012 magnetization 53.8741278
augmentation part 200.3612226 magnetization 38.5388340
Broyden mixing:
rms(total) = 0.26667E+01 rms(broyden)= 0.26665E+01
rms(prec ) = 0.32594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
2.0945 0.6726 0.6232 0.6232 0.2736 0.2736 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402992.70089272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.09900119
PAW double counting = 61811.68240290 -60186.73147397
entropy T*S EENTRO = -0.00259159
eigenvalues EBANDS = -2482.93419210
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.65875395 eV
energy without entropy = -365.65616236 energy(sigma->0) = -365.65789009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9824
total energy-change (2. order) :-0.2959392E+00 (-0.3776411E+00)
number of electron 666.0000012 magnetization 52.7372786
augmentation part 200.1862155 magnetization 37.5505949
Broyden mixing:
rms(total) = 0.14854E+01 rms(broyden)= 0.14853E+01
rms(prec ) = 0.15776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
2.1132 0.6987 0.6987 0.7322 0.2867 0.2867 0.1410 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403019.19113564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.60076718
PAW double counting = 62099.24942179 -60476.43254430
entropy T*S EENTRO = -0.01002040
eigenvalues EBANDS = -2451.10017413
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.95469317 eV
energy without entropy = -365.94467277 energy(sigma->0) = -365.95135304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9949
total energy-change (2. order) :-0.1176039E+01 (-0.1437431E+00)
number of electron 666.0000012 magnetization 51.0891429
augmentation part 200.0000156 magnetization 34.7906262
Broyden mixing:
rms(total) = 0.12655E+01 rms(broyden)= 0.12654E+01
rms(prec ) = 0.14136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6165
2.0823 0.7706 0.7706 0.6664 0.3093 0.3093 0.1412 0.2495 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403056.31063698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.38683438
PAW double counting = 62236.54517501 -60615.17054047
entropy T*S EENTRO = -0.00512188
eigenvalues EBANDS = -2412.50543458
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.13073219 eV
energy without entropy = -367.12561031 energy(sigma->0) = -367.12902490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) :-0.4130169E+01 (-0.1354209E+00)
number of electron 666.0000012 magnetization 48.8878518
augmentation part 199.6883528 magnetization 33.2488457
Broyden mixing:
rms(total) = 0.12670E+01 rms(broyden)= 0.12670E+01
rms(prec ) = 0.14796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6503
1.8285 1.0587 1.0587 0.5735 0.5735 0.5010 0.2775 0.2775 0.1411 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403097.02525756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.33365730
PAW double counting = 62080.48069779 -60457.66604743
entropy T*S EENTRO = -0.00312252
eigenvalues EBANDS = -2375.30982106
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.26090116 eV
energy without entropy = -371.25777863 energy(sigma->0) = -371.25986031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.3929184E+01 (-0.1653387E+00)
number of electron 666.0000012 magnetization 46.4262822
augmentation part 199.4898829 magnetization 31.0678237
Broyden mixing:
rms(total) = 0.91558E+00 rms(broyden)= 0.91554E+00
rms(prec ) = 0.10063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
1.8600 1.8600 0.9018 0.5796 0.5796 0.5851 0.2791 0.2791 0.1411 0.2566
0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403113.87196282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.70157790
PAW double counting = 61833.56757312 -60208.32353610
entropy T*S EENTRO = 0.00268791
eigenvalues EBANDS = -2362.19541719
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.19008483 eV
energy without entropy = -375.19277274 energy(sigma->0) = -375.19098080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.4151958E+01 (-0.1010319E+00)
number of electron 666.0000012 magnetization 44.4811779
augmentation part 199.4977157 magnetization 29.4956783
Broyden mixing:
rms(total) = 0.66127E+00 rms(broyden)= 0.66123E+00
rms(prec ) = 0.67446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
2.0212 2.0212 0.9381 0.5734 0.5734 0.5533 0.5533 0.2786 0.2786 0.1411
0.2608 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403111.29977625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.61287422
PAW double counting = 61715.29018694 -60089.08041239
entropy T*S EENTRO = -0.00535452
eigenvalues EBANDS = -2366.78855291
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.34204258 eV
energy without entropy = -379.33668806 energy(sigma->0) = -379.34025774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) :-0.2297975E+01 (-0.5347757E-01)
number of electron 666.0000012 magnetization 41.5371766
augmentation part 199.5049389 magnetization 27.1247073
Broyden mixing:
rms(total) = 0.62499E+00 rms(broyden)= 0.62498E+00
rms(prec ) = 0.63531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
2.2102 2.2102 0.8874 0.7699 0.7699 0.6130 0.6130 0.2779 0.2779 0.1411
0.3191 0.2511 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403110.58978256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.07206086
PAW double counting = 61764.79824674 -60139.20872486
entropy T*S EENTRO = -0.01062763
eigenvalues EBANDS = -2367.63018240
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64001751 eV
energy without entropy = -381.62938988 energy(sigma->0) = -381.63647497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11170
total energy-change (2. order) :-0.3224579E+01 (-0.9764741E-01)
number of electron 666.0000012 magnetization 39.3861923
augmentation part 199.4692222 magnetization 26.1133171
Broyden mixing:
rms(total) = 0.61336E+00 rms(broyden)= 0.61335E+00
rms(prec ) = 0.62918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
2.2697 2.2697 0.9716 0.9716 0.7624 0.6037 0.6037 0.2778 0.2778 0.1411
0.3434 0.3229 0.2408 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403112.53593685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.94150467
PAW double counting = 61828.78311138 -60203.94609434
entropy T*S EENTRO = -0.01935084
eigenvalues EBANDS = -2366.01682298
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86459664 eV
energy without entropy = -384.84524580 energy(sigma->0) = -384.85814636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.1959997E+01 (-0.5271055E-01)
number of electron 666.0000012 magnetization 36.4829398
augmentation part 199.4412020 magnetization 24.2913470
Broyden mixing:
rms(total) = 0.61810E+00 rms(broyden)= 0.61809E+00
rms(prec ) = 0.63650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
2.3450 2.3450 1.1209 1.1209 0.7549 0.5949 0.5949 0.3783 0.3783 0.2786
0.2786 0.1411 0.2445 0.1979 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403108.18774842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.63755793
PAW double counting = 61833.36239592 -60208.68591833
entropy T*S EENTRO = -0.02093758
eigenvalues EBANDS = -2370.85893502
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.82459318 eV
energy without entropy = -386.80365560 energy(sigma->0) = -386.81761399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11525
total energy-change (2. order) :-0.2169131E+01 (-0.6945206E-01)
number of electron 666.0000012 magnetization 30.6974291
augmentation part 199.4525220 magnetization 19.7569841
Broyden mixing:
rms(total) = 0.57863E+00 rms(broyden)= 0.57863E+00
rms(prec ) = 0.59884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8249
3.3784 2.3754 1.3325 1.3325 0.8144 0.6165 0.6165 0.5418 0.5418 0.2783
0.2783 0.1411 0.3022 0.2515 0.1967 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403097.56630711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.15617218
PAW double counting = 61806.83490993 -60182.10881221
entropy T*S EENTRO = -0.01184868
eigenvalues EBANDS = -2382.22683020
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.99372377 eV
energy without entropy = -388.98187508 energy(sigma->0) = -388.98977421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12974
total energy-change (2. order) :-0.3215966E+01 (-0.1791037E+00)
number of electron 666.0000012 magnetization 23.7771769
augmentation part 199.4568041 magnetization 14.6411082
Broyden mixing:
rms(total) = 0.55949E+00 rms(broyden)= 0.55948E+00
rms(prec ) = 0.59202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
6.4373 2.2625 1.4663 1.4663 0.8540 0.6199 0.6199 0.6173 0.6173 0.2782
0.2782 0.1411 0.3367 0.3110 0.2453 0.1983 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403078.96028403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.95166171
PAW double counting = 61713.99360794 -60088.76627245
entropy T*S EENTRO = -0.00235953
eigenvalues EBANDS = -2402.35503619
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.20969022 eV
energy without entropy = -392.20733069 energy(sigma->0) = -392.20890371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13069
total energy-change (2. order) :-0.2318786E+01 (-0.1769079E+00)
number of electron 666.0000012 magnetization 21.9101492
augmentation part 199.3797692 magnetization 15.4610788
Broyden mixing:
rms(total) = 0.56555E+00 rms(broyden)= 0.56553E+00
rms(prec ) = 0.59359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
6.7476 2.3112 1.5052 1.5052 0.8070 0.6211 0.6211 0.6524 0.6524 0.2782
0.2782 0.3273 0.3273 0.1411 0.2417 0.2010 0.1944 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403061.01492405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.30387887
PAW double counting = 61608.92914683 -59983.01278368
entropy T*S EENTRO = -0.02456732
eigenvalues EBANDS = -2421.63821946
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.52847649 eV
energy without entropy = -394.50390917 energy(sigma->0) = -394.52028738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.1402029E+01 (-0.1568834E-01)
number of electron 666.0000012 magnetization 20.6973694
augmentation part 199.3326792 magnetization 15.1299667
Broyden mixing:
rms(total) = 0.56866E+00 rms(broyden)= 0.56865E+00
rms(prec ) = 0.60562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
6.8505 2.3272 1.5170 1.5170 0.7967 0.6221 0.6221 0.6571 0.6571 0.2782
0.2782 0.3225 0.3225 0.1411 0.2431 0.1983 0.1938 0.1834 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403051.52951991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.02633613
PAW double counting = 61572.99243129 -59946.74097352
entropy T*S EENTRO = -0.02617503
eigenvalues EBANDS = -2431.58159663
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.93050535 eV
energy without entropy = -395.90433031 energy(sigma->0) = -395.92178034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) :-0.5090677E+00 (-0.5777576E-02)
number of electron 666.0000012 magnetization 18.6661062
augmentation part 199.3251741 magnetization 13.6690102
Broyden mixing:
rms(total) = 0.58179E+00 rms(broyden)= 0.58179E+00
rms(prec ) = 0.62872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9846
7.6162 2.3646 1.5553 1.5553 0.8011 0.6468 0.6468 0.6125 0.6125 0.5501
0.5501 0.2782 0.2782 0.3302 0.3144 0.1411 0.2449 0.2046 0.1970 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403043.75059652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.55955219
PAW double counting = 61553.27680512 -59926.87887407
entropy T*S EENTRO = -0.02637689
eigenvalues EBANDS = -2439.54907524
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.43957306 eV
energy without entropy = -396.41319618 energy(sigma->0) = -396.43078077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10958
total energy-change (2. order) :-0.3736700E+00 (-0.7527509E-02)
number of electron 666.0000012 magnetization 14.3680495
augmentation part 199.3241105 magnetization 10.2689237
Broyden mixing:
rms(total) = 0.60780E+00 rms(broyden)= 0.60780E+00
rms(prec ) = 0.66543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0386
8.8164 2.3769 1.5941 1.5941 0.8808 0.8808 0.8255 0.6225 0.6225 0.5969
0.5969 0.2782 0.2782 0.3459 0.3163 0.1411 0.2417 0.2417 0.1977 0.1937
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403032.02660473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.20059294
PAW double counting = 61530.99589476 -59904.52218482
entropy T*S EENTRO = -0.02191785
eigenvalues EBANDS = -2451.36801573
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.81324310 eV
energy without entropy = -396.79132525 energy(sigma->0) = -396.80593715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12277
total energy-change (2. order) :-0.7846369E+00 (-0.1972573E-01)
number of electron 666.0000012 magnetization 10.5041085
augmentation part 199.3481824 magnetization 7.8742186
Broyden mixing:
rms(total) = 0.57481E+00 rms(broyden)= 0.57480E+00
rms(prec ) = 0.64338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
10.5806 2.2368 1.6918 1.6918 1.2956 1.2956 0.8608 0.6150 0.6150 0.6382
0.6382 0.2782 0.2782 0.4102 0.3767 0.1411 0.2906 0.2528 0.2389 0.1977
0.1930 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -403009.41038620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.37065742
PAW double counting = 61497.74330925 -59871.28980911
entropy T*S EENTRO = -0.00148919
eigenvalues EBANDS = -2473.93915446
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.59787996 eV
energy without entropy = -397.59639077 energy(sigma->0) = -397.59738357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11419
total energy-change (2. order) :-0.6674995E+00 (-0.1111102E-01)
number of electron 666.0000012 magnetization 7.6456169
augmentation part 199.3391153 magnetization 5.6405912
Broyden mixing:
rms(total) = 0.46529E+00 rms(broyden)= 0.46529E+00
rms(prec ) = 0.52794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
13.1155 2.0609 2.0609 2.0926 1.2161 1.2161 0.8001 0.6112 0.6112 0.6907
0.6907 0.4759 0.4759 0.2782 0.2782 0.3442 0.1411 0.2988 0.2466 0.2358
0.1978 0.1929 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402994.28900722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.59507218
PAW double counting = 61529.63698202 -59903.74881730
entropy T*S EENTRO = 0.00899876
eigenvalues EBANDS = -2488.39760027
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.26537951 eV
energy without entropy = -398.27437826 energy(sigma->0) = -398.26837909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11047
total energy-change (2. order) :-0.6272362E+00 (-0.7276348E-02)
number of electron 666.0000012 magnetization 5.9270010
augmentation part 199.3619170 magnetization 4.3546983
Broyden mixing:
rms(total) = 0.39254E+00 rms(broyden)= 0.39254E+00
rms(prec ) = 0.44742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
14.7018 2.1076 2.1076 2.0335 1.1756 1.1756 0.7760 0.7760 0.6094 0.6094
0.6815 0.5294 0.5294 0.2782 0.2782 0.3474 0.3022 0.1411 0.2456 0.2456
0.2241 0.1978 0.1929 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402975.35870365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.76168325
PAW double counting = 61585.70646289 -59960.60026065
entropy T*S EENTRO = 0.00366381
eigenvalues EBANDS = -2506.33445370
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.89261571 eV
energy without entropy = -398.89627953 energy(sigma->0) = -398.89383699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10472
total energy-change (2. order) :-0.6907491E+00 (-0.3625505E-02)
number of electron 666.0000012 magnetization 4.7128096
augmentation part 199.3998847 magnetization 3.4754411
Broyden mixing:
rms(total) = 0.32558E+00 rms(broyden)= 0.32558E+00
rms(prec ) = 0.37566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
15.9869 2.0876 2.0876 2.0057 1.1704 1.1704 0.9304 0.9304 0.6130 0.6130
0.6133 0.6133 0.6123 0.4569 0.2782 0.2782 0.3567 0.2951 0.1411 0.2489
0.2362 0.1978 0.1929 0.1648 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402957.88880056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.88990565
PAW double counting = 61615.56630897 -59990.93640889
entropy T*S EENTRO = 0.00686698
eigenvalues EBANDS = -2523.15022930
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.58336481 eV
energy without entropy = -399.59023179 energy(sigma->0) = -399.58565381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.6053885E+00 (-0.3632843E-02)
number of electron 666.0000012 magnetization 5.0530778
augmentation part 199.4587295 magnetization 4.0031004
Broyden mixing:
rms(total) = 0.26830E+00 rms(broyden)= 0.26830E+00
rms(prec ) = 0.31507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
17.3665 2.2397 2.2397 1.9484 1.5068 1.5068 1.0836 1.0836 0.6120 0.6120
0.6933 0.6933 0.5609 0.5609 0.2782 0.2782 0.3647 0.3166 0.2969 0.1411
0.2476 0.2355 0.1978 0.1929 0.1651 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402938.06814360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.08067725
PAW double counting = 61644.51919036 -60020.34964927
entropy T*S EENTRO = 0.00436852
eigenvalues EBANDS = -2542.30418888
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.18875329 eV
energy without entropy = -400.19312181 energy(sigma->0) = -400.19020946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11478
total energy-change (2. order) :-0.5080429E+00 (-0.6828364E-02)
number of electron 666.0000012 magnetization 4.3630374
augmentation part 199.4827491 magnetization 3.0963319
Broyden mixing:
rms(total) = 0.17670E+00 rms(broyden)= 0.17669E+00
rms(prec ) = 0.19968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
19.6696 2.5050 2.5050 1.7344 1.4374 1.4374 1.2115 1.2115 0.6113 0.6113
0.7309 0.7309 0.5167 0.5167 0.5178 0.2782 0.2782 0.3523 0.1411 0.3046
0.2901 0.2483 0.2351 0.1978 0.1929 0.1652 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402920.29045531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.35038093
PAW double counting = 61702.62664044 -60079.04255838
entropy T*S EENTRO = 0.00293027
eigenvalues EBANDS = -2559.27272642
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.69679615 eV
energy without entropy = -400.69972641 energy(sigma->0) = -400.69777290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) :-0.2753673E+00 (-0.2653073E-02)
number of electron 666.0000012 magnetization 2.9962472
augmentation part 199.4966058 magnetization 1.8174845
Broyden mixing:
rms(total) = 0.14219E+00 rms(broyden)= 0.14219E+00
rms(prec ) = 0.16291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
21.9858 2.6401 2.6401 1.5134 1.4602 1.4602 1.2521 1.2521 0.7982 0.7982
0.6104 0.6104 0.5619 0.5619 0.5639 0.2782 0.2782 0.3672 0.3501 0.1411
0.2951 0.2730 0.2476 0.2350 0.1978 0.1929 0.1652 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402907.18551098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.93387817
PAW double counting = 61725.50634806 -60102.26007418
entropy T*S EENTRO = 0.00070118
eigenvalues EBANDS = -2571.89649800
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.97216341 eV
energy without entropy = -400.97286460 energy(sigma->0) = -400.97239714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) :-0.1099389E+00 (-0.1363508E-02)
number of electron 666.0000012 magnetization 2.4339373
augmentation part 199.5175510 magnetization 1.5139276
Broyden mixing:
rms(total) = 0.14548E+00 rms(broyden)= 0.14547E+00
rms(prec ) = 0.17250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
22.9213 2.7445 2.7445 1.5891 1.3871 1.3871 1.2739 1.2739 0.9266 0.9266
0.6110 0.6110 0.5755 0.5755 0.5631 0.4867 0.2782 0.2782 0.3591 0.1411
0.3065 0.2958 0.2473 0.2395 0.2340 0.1978 0.1929 0.1653 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402894.44066800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.71485179
PAW double counting = 61718.87174426 -60095.73485599
entropy T*S EENTRO = 0.00004019
eigenvalues EBANDS = -2584.42220686
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.08210228 eV
energy without entropy = -401.08214247 energy(sigma->0) = -401.08211568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10119
total energy-change (2. order) :-0.5152135E-01 (-0.7329536E-03)
number of electron 666.0000012 magnetization 2.2208425
augmentation part 199.5227488 magnetization 1.3922834
Broyden mixing:
rms(total) = 0.14379E+00 rms(broyden)= 0.14379E+00
rms(prec ) = 0.16931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
23.2614 2.7982 2.7982 1.8661 1.3317 1.3317 1.2899 1.2899 0.9929 0.9929
0.6116 0.6116 0.5979 0.5979 0.5624 0.5624 0.2782 0.2782 0.3643 0.3304
0.1411 0.2966 0.2677 0.2482 0.2350 0.1978 0.1929 0.1653 0.1686 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402888.08445247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62242470
PAW double counting = 61707.57822962 -60084.40213560
entropy T*S EENTRO = -0.00100576
eigenvalues EBANDS = -2590.77567647
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.13362363 eV
energy without entropy = -401.13261788 energy(sigma->0) = -401.13328838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.8844356E-01 (-0.4918652E-03)
number of electron 666.0000012 magnetization 2.1014071
augmentation part 199.5180660 magnetization 1.2893296
Broyden mixing:
rms(total) = 0.11236E+00 rms(broyden)= 0.11236E+00
rms(prec ) = 0.12994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
23.6188 2.7933 2.7933 2.4058 1.4387 1.4387 1.2787 1.2787 1.0464 0.8249
0.6116 0.6116 0.7006 0.7006 0.5838 0.5838 0.4621 0.2782 0.2782 0.3544
0.1411 0.3151 0.2936 0.2574 0.2476 0.2349 0.1978 0.1929 0.1653 0.1686
0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402883.68682561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.51936109
PAW double counting = 61696.17914955 -60072.89834287
entropy T*S EENTRO = -0.00087098
eigenvalues EBANDS = -2595.26353070
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.22206719 eV
energy without entropy = -401.22119621 energy(sigma->0) = -401.22177686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.1595508E+00 (-0.6055230E-03)
number of electron 666.0000012 magnetization 1.3993868
augmentation part 199.5100159 magnetization 0.5723688
Broyden mixing:
rms(total) = 0.74638E-01 rms(broyden)= 0.74636E-01
rms(prec ) = 0.79321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
24.3226 3.4522 2.5127 2.5127 1.5584 1.5584 1.2484 1.2484 1.1934 0.8532
0.8532 0.6112 0.6112 0.5927 0.5927 0.5779 0.5779 0.2782 0.2782 0.3631
0.3631 0.1411 0.3043 0.2962 0.2477 0.2513 0.2348 0.1978 0.1929 0.1653
0.1684 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402877.52494362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.36160694
PAW double counting = 61683.12932715 -60059.67735067
entropy T*S EENTRO = -0.00121641
eigenvalues EBANDS = -2601.59803372
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.38161800 eV
energy without entropy = -401.38040159 energy(sigma->0) = -401.38121253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.1636806E+00 (-0.7868637E-03)
number of electron 666.0000012 magnetization 1.1854657
augmentation part 199.5212989 magnetization 0.4728091
Broyden mixing:
rms(total) = 0.69235E-01 rms(broyden)= 0.69233E-01
rms(prec ) = 0.76095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
24.3596 3.8201 2.5090 2.5090 1.6041 1.6041 1.2234 1.2234 1.2963 0.9102
0.9102 0.6111 0.6111 0.6194 0.6194 0.5671 0.5671 0.4542 0.2782 0.2782
0.3683 0.3381 0.1411 0.2970 0.2920 0.2477 0.2509 0.2349 0.1978 0.1929
0.1653 0.1684 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402866.60615720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.16987893
PAW double counting = 61672.59055445 -60049.03758952
entropy T*S EENTRO = -0.00079703
eigenvalues EBANDS = -2612.59018058
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.54529862 eV
energy without entropy = -401.54450159 energy(sigma->0) = -401.54503294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.4588441E-01 (-0.3424985E-03)
number of electron 666.0000012 magnetization 1.4986285
augmentation part 199.5250373 magnetization 0.8077612
Broyden mixing:
rms(total) = 0.68477E-01 rms(broyden)= 0.68476E-01
rms(prec ) = 0.80094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
24.0463 4.5438 2.4525 2.4525 1.5740 1.5740 1.4927 1.2302 1.2302 1.0501
1.0501 0.6114 0.6114 0.6949 0.6949 0.5612 0.5612 0.5424 0.2782 0.2782
0.3895 0.3543 0.1411 0.3211 0.2958 0.2781 0.2476 0.2500 0.2348 0.1978
0.1929 0.1653 0.1684 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402860.86695432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.11134516
PAW double counting = 61674.95759402 -60051.39478404
entropy T*S EENTRO = -0.00078239
eigenvalues EBANDS = -2618.32659378
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.59118303 eV
energy without entropy = -401.59040064 energy(sigma->0) = -401.59092223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11146
total energy-change (2. order) :-0.8034959E-01 (-0.4862034E-03)
number of electron 666.0000012 magnetization 1.7416121
augmentation part 199.5196331 magnetization 0.9408040
Broyden mixing:
rms(total) = 0.67149E-01 rms(broyden)= 0.67147E-01
rms(prec ) = 0.82163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
23.9068 4.9762 2.3048 2.3048 2.0840 1.4162 1.4162 1.2564 1.2564 1.1953
1.1953 0.6113 0.6113 0.7346 0.7346 0.5633 0.5633 0.5493 0.4461 0.2782
0.2782 0.3660 0.3461 0.1411 0.3047 0.2934 0.2536 0.2474 0.2352 0.2431
0.1978 0.1929 0.1653 0.1684 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402856.66403201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.04537280
PAW double counting = 61685.91865494 -60062.36175467
entropy T*S EENTRO = -0.00063813
eigenvalues EBANDS = -2622.53812788
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.67153262 eV
energy without entropy = -401.67089449 energy(sigma->0) = -401.67131991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.8725454E-01 (-0.3603264E-03)
number of electron 666.0000012 magnetization 1.7286996
augmentation part 199.5169627 magnetization 0.8476655
Broyden mixing:
rms(total) = 0.65836E-01 rms(broyden)= 0.65835E-01
rms(prec ) = 0.78410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
23.9890 5.1582 2.3934 2.3315 2.3315 1.2661 1.2661 1.3067 1.3067 1.3787
1.3787 0.7746 0.7746 0.6112 0.6112 0.5696 0.5696 0.5435 0.5435 0.2782
0.2782 0.3853 0.3492 0.1411 0.3172 0.2928 0.2801 0.2483 0.2483 0.2349
0.1978 0.1929 0.1653 0.1684 0.1702 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402854.65037882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.97170855
PAW double counting = 61692.29163487 -60068.74636201
entropy T*S EENTRO = -0.00096717
eigenvalues EBANDS = -2624.55341492
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.75878717 eV
energy without entropy = -401.75781999 energy(sigma->0) = -401.75846478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11173
total energy-change (2. order) :-0.7102147E-01 (-0.4265998E-03)
number of electron 666.0000012 magnetization 1.5445992
augmentation part 199.5205220 magnetization 0.6443170
Broyden mixing:
rms(total) = 0.49556E-01 rms(broyden)= 0.49555E-01
rms(prec ) = 0.56628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
24.1439 4.9056 3.1548 2.2323 2.0952 2.0952 1.2623 1.2623 1.2836 1.2836
1.1043 0.8158 0.8158 0.6112 0.6112 0.6039 0.6039 0.5812 0.5298 0.5298
0.2782 0.2782 0.3686 0.3629 0.3093 0.2959 0.1411 0.2690 0.2494 0.2474
0.2348 0.1978 0.1929 0.1653 0.1684 0.1705 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402852.46101680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.90593985
PAW double counting = 61692.70393046 -60069.16534117
entropy T*S EENTRO = -0.00055162
eigenvalues EBANDS = -2626.74176168
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.82980864 eV
energy without entropy = -401.82925702 energy(sigma->0) = -401.82962477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11190
total energy-change (2. order) :-0.5489044E-01 (-0.3837703E-03)
number of electron 666.0000012 magnetization 1.4043169
augmentation part 199.5238917 magnetization 0.5353886
Broyden mixing:
rms(total) = 0.35072E-01 rms(broyden)= 0.35072E-01
rms(prec ) = 0.39018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
24.1794 5.3808 3.9266 2.3180 2.3180 2.1445 1.2688 1.2688 1.2781 1.2781
0.9887 0.9887 0.9066 0.6113 0.6113 0.6899 0.6335 0.6335 0.5607 0.5607
0.2782 0.2782 0.3810 0.3611 0.1411 0.3224 0.2992 0.2932 0.2622 0.2476
0.2486 0.2349 0.1978 0.1929 0.1653 0.1703 0.1684 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402851.44068520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.85260697
PAW double counting = 61688.65818093 -60065.11289655
entropy T*S EENTRO = -0.00016535
eigenvalues EBANDS = -2627.77073222
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.88469908 eV
energy without entropy = -401.88453373 energy(sigma->0) = -401.88464396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) :-0.6795469E-01 (-0.6780102E-03)
number of electron 666.0000012 magnetization 1.4068896
augmentation part 199.5217131 magnetization 0.5525544
Broyden mixing:
rms(total) = 0.25030E-01 rms(broyden)= 0.25029E-01
rms(prec ) = 0.27562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
24.0787 7.1571 3.4672 2.4026 2.4026 1.2610 1.2610 1.5693 1.3983 1.3983
1.2348 1.2348 0.7915 0.7915 0.6113 0.6113 0.6631 0.5609 0.5609 0.5681
0.5090 0.2782 0.2782 0.3815 0.3559 0.1411 0.3142 0.2941 0.2854 0.2349
0.2549 0.2473 0.2486 0.1978 0.1929 0.1653 0.1703 0.1684 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402850.26473710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.78957475
PAW double counting = 61686.84406114 -60063.29722921
entropy T*S EENTRO = -0.00004485
eigenvalues EBANDS = -2628.95327084
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.95265377 eV
energy without entropy = -401.95260892 energy(sigma->0) = -401.95263882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11354
total energy-change (2. order) :-0.5070676E-01 (-0.3156394E-03)
number of electron 666.0000012 magnetization 1.3926564
augmentation part 199.5197618 magnetization 0.5217659
Broyden mixing:
rms(total) = 0.18291E-01 rms(broyden)= 0.18291E-01
rms(prec ) = 0.19723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
23.9607 9.0590 2.8941 2.8941 2.5287 1.9316 1.9316 1.2589 1.2589 1.2187
1.2187 1.0769 0.8516 0.8516 0.6113 0.6113 0.7165 0.5848 0.5848 0.5567
0.5567 0.2782 0.2782 0.3919 0.3588 0.3426 0.1411 0.3121 0.2948 0.2751
0.2349 0.2515 0.2470 0.2465 0.1978 0.1929 0.1653 0.1703 0.1684 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402848.59163321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.73602100
PAW double counting = 61689.99138159 -60066.46738729
entropy T*S EENTRO = -0.00019233
eigenvalues EBANDS = -2630.60054262
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.00336053 eV
energy without entropy = -402.00316820 energy(sigma->0) = -402.00329642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11902
total energy-change (2. order) :-0.6210862E-01 (-0.4069388E-03)
number of electron 666.0000012 magnetization 1.3673318
augmentation part 199.5214989 magnetization 0.4824579
Broyden mixing:
rms(total) = 0.17540E-01 rms(broyden)= 0.17539E-01
rms(prec ) = 0.17925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
23.9701 9.5838 3.0287 3.0287 2.3462 2.1210 2.1210 1.2649 1.2649 1.2601
1.2601 1.0282 0.8887 0.8887 0.6113 0.6113 0.7344 0.5953 0.5953 0.5624
0.5624 0.5657 0.2782 0.2782 0.3843 0.3586 0.1411 0.3326 0.3089 0.2953
0.2728 0.2349 0.2505 0.2475 0.2453 0.1978 0.1929 0.1653 0.1703 0.1684
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402846.09921003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.66586215
PAW double counting = 61691.91347531 -60068.41318208
entropy T*S EENTRO = -0.00029202
eigenvalues EBANDS = -2633.06111482
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.06546915 eV
energy without entropy = -402.06517713 energy(sigma->0) = -402.06537181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.4234581E-01 (-0.1148600E-03)
number of electron 666.0000012 magnetization 1.3208999
augmentation part 199.5217536 magnetization 0.4392056
Broyden mixing:
rms(total) = 0.13849E-01 rms(broyden)= 0.13849E-01
rms(prec ) = 0.14787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
24.0600 9.8589 3.1712 3.1712 2.3063 2.3063 2.1208 1.2645 1.2645 1.2948
1.2948 0.9408 0.9408 0.9479 0.7853 0.7853 0.6113 0.6113 0.5870 0.5870
0.5613 0.5613 0.2782 0.2782 0.3964 0.3624 0.3624 0.1411 0.3138 0.3116
0.2938 0.2721 0.2349 0.2503 0.2478 0.2448 0.1978 0.1929 0.1653 0.1703
0.1684 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402845.75060903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.62504160
PAW double counting = 61689.79184215 -60066.28261269
entropy T*S EENTRO = -0.00026560
eigenvalues EBANDS = -2633.42020373
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.10781496 eV
energy without entropy = -402.10754936 energy(sigma->0) = -402.10772642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11035
total energy-change (2. order) :-0.3709932E-01 (-0.7439282E-04)
number of electron 666.0000012 magnetization 1.2538534
augmentation part 199.5221803 magnetization 0.3801878
Broyden mixing:
rms(total) = 0.91944E-02 rms(broyden)= 0.91939E-02
rms(prec ) = 0.10860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
24.2181 10.1396 3.4399 3.4399 2.3694 2.3694 1.9317 1.2610 1.2610 1.3096
1.3096 1.0454 1.0454 0.9372 0.8363 0.8363 0.6113 0.6113 0.6047 0.6047
0.5543 0.5543 0.5379 0.2782 0.2782 0.3845 0.3627 0.3378 0.1411 0.3123
0.2936 0.2815 0.2656 0.2349 0.2505 0.2473 0.2446 0.1978 0.1929 0.1653
0.1703 0.1684 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402845.50688682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.58906081
PAW double counting = 61687.79786722 -60064.28054834
entropy T*S EENTRO = -0.00026768
eigenvalues EBANDS = -2633.67313180
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14491427 eV
energy without entropy = -402.14464659 energy(sigma->0) = -402.14482505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.2414369E-01 (-0.2385180E-04)
number of electron 666.0000012 magnetization 1.1906676
augmentation part 199.5226350 magnetization 0.3300965
Broyden mixing:
rms(total) = 0.53926E-02 rms(broyden)= 0.53923E-02
rms(prec ) = 0.64015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
24.3107 10.6250 3.6465 3.6465 2.3626 2.3626 2.0198 1.2601 1.2601 1.3209
1.3209 1.1199 1.1199 1.0064 0.8210 0.8210 0.6113 0.6113 0.6179 0.6179
0.6101 0.5598 0.5598 0.4275 0.2782 0.2782 0.3849 0.3563 0.1411 0.3352
0.3102 0.2948 0.2762 0.1978 0.1929 0.2349 0.2579 0.2497 0.2476 0.2437
0.1653 0.1703 0.1684 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402844.91578010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.56247936
PAW double counting = 61687.02268105 -60063.50363811
entropy T*S EENTRO = -0.00033400
eigenvalues EBANDS = -2634.26345850
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.16905796 eV
energy without entropy = -402.16872396 energy(sigma->0) = -402.16894663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9383
total energy-change (2. order) :-0.2415443E-01 (-0.1455897E-04)
number of electron 666.0000012 magnetization 1.1650546
augmentation part 199.5232510 magnetization 0.3152980
Broyden mixing:
rms(total) = 0.34467E-02 rms(broyden)= 0.34465E-02
rms(prec ) = 0.37088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
24.3326 11.2679 3.1838 3.1838 2.0245 2.0245 1.9176 1.5673 1.2160 1.2160
1.3088 0.5077 0.5077 0.7433 0.7130 0.6554 0.6554 0.5914 0.5914 0.5301
0.3832 0.3832 0.3638 0.3521 0.1851 0.1653 0.1703 0.1679 0.1684 0.1931
0.2042 0.3229 0.3079 0.2993 0.2742 0.2347 0.2533 0.2513 0.2497 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402844.00065812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.53398818
PAW double counting = 61687.35403881 -60063.83899305
entropy T*S EENTRO = -0.00035614
eigenvalues EBANDS = -2635.17022440
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.19321240 eV
energy without entropy = -402.19285625 energy(sigma->0) = -402.19309368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8323
total energy-change (2. order) :-0.1023685E-01 (-0.6218374E-05)
number of electron 666.0000012 magnetization 1.1781545
augmentation part 199.5232880 magnetization 0.3324293
Broyden mixing:
rms(total) = 0.30584E-02 rms(broyden)= 0.30582E-02
rms(prec ) = 0.32179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
24.3232 11.5607 3.3506 3.3506 2.0399 2.0399 1.9546 1.7245 1.2158 1.2158
1.2516 0.9762 0.5062 0.5062 0.6628 0.6628 0.6013 0.6013 0.5898 0.5898
0.4389 0.3873 0.3741 0.3593 0.3379 0.2029 0.1856 0.1930 0.1653 0.1703
0.1679 0.1684 0.3111 0.2935 0.3000 0.2737 0.2347 0.2427 0.2528 0.2503
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402843.53055617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.52185102
PAW double counting = 61687.70860569 -60064.19434322
entropy T*S EENTRO = -0.00036714
eigenvalues EBANDS = -2635.63763176
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20344924 eV
energy without entropy = -402.20308211 energy(sigma->0) = -402.20332687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8058
total energy-change (2. order) :-0.3244355E-02 (-0.5225006E-05)
number of electron 666.0000012 magnetization 1.1847530
augmentation part 199.5228068 magnetization 0.3351033
Broyden mixing:
rms(total) = 0.18777E-02 rms(broyden)= 0.18775E-02
rms(prec ) = 0.20012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
24.3535 11.6638 3.8725 3.0824 2.0379 2.0379 1.9845 1.7483 1.2156 1.2156
1.3285 1.0176 0.7644 0.5128 0.5128 0.6575 0.6575 0.6507 0.5832 0.5832
0.5507 0.3968 0.3713 0.3713 0.3567 0.3309 0.1653 0.1703 0.1679 0.1684
0.1862 0.2023 0.1929 0.3120 0.2987 0.2815 0.2709 0.2347 0.2421 0.2531
0.2493 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402843.46494231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51880713
PAW double counting = 61688.05961676 -60064.54615348
entropy T*S EENTRO = -0.00038809
eigenvalues EBANDS = -2635.70262595
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20669360 eV
energy without entropy = -402.20630551 energy(sigma->0) = -402.20656424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7187
total energy-change (2. order) :-0.5490667E-03 (-0.1853686E-05)
number of electron 666.0000012 magnetization 1.1869995
augmentation part 199.5225544 magnetization 0.3353027
Broyden mixing:
rms(total) = 0.12022E-02 rms(broyden)= 0.12018E-02
rms(prec ) = 0.12868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
24.3584 11.7499 4.2174 2.8469 2.0208 2.0208 2.0599 1.8544 1.4104 1.2131
1.2131 1.0771 0.9998 0.5102 0.5102 0.6568 0.6568 0.6384 0.5966 0.5966
0.5431 0.4721 0.3823 0.3721 0.3721 0.3473 0.3282 0.2025 0.1863 0.1929
0.1653 0.1679 0.1703 0.1684 0.3093 0.2996 0.2768 0.2675 0.2347 0.2416
0.2527 0.2495 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402843.46160149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51877273
PAW double counting = 61688.00690458 -60064.49187943
entropy T*S EENTRO = -0.00038214
eigenvalues EBANDS = -2635.70804925
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20724267 eV
energy without entropy = -402.20686052 energy(sigma->0) = -402.20711529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6063
total energy-change (2. order) :-0.3694472E-03 (-0.5987931E-06)
number of electron 666.0000012 magnetization 1.1861780
augmentation part 199.5223556 magnetization 0.3334965
Broyden mixing:
rms(total) = 0.81030E-03 rms(broyden)= 0.80983E-03
rms(prec ) = 0.86296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
24.3497 11.8191 4.3445 2.6329 2.3916 2.0344 2.0344 1.9150 1.2144 1.2144
1.3528 1.3528 0.9128 0.6929 0.6929 0.7098 0.5016 0.5016 0.6046 0.6046
0.5505 0.5505 0.4072 0.3754 0.3754 0.1653 0.1703 0.1679 0.1684 0.1867
0.1930 0.2025 0.3522 0.3435 0.3131 0.3131 0.2982 0.2762 0.2653 0.2346
0.2415 0.2527 0.2493 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402843.44347825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51892156
PAW double counting = 61687.84540008 -60064.32823184
entropy T*S EENTRO = -0.00038047
eigenvalues EBANDS = -2635.72883552
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20761211 eV
energy without entropy = -402.20723165 energy(sigma->0) = -402.20748529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4805
total energy-change (2. order) :-0.3971170E-03 (-0.2514130E-06)
number of electron 666.0000012 magnetization 1.1850053
augmentation part 199.5222838 magnetization 0.3320615
Broyden mixing:
rms(total) = 0.58816E-03 rms(broyden)= 0.58753E-03
rms(prec ) = 0.62694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
17.2689 11.8355 4.6735 2.3702 2.1876 1.6839 1.6839 1.7675 1.1674 0.9912
0.9413 0.9413 0.6807 0.6807 0.5557 0.5557 0.5750 0.5021 0.4264 0.4264
0.3943 0.3715 0.3715 0.1652 0.1702 0.1685 0.1678 0.1927 0.3408 0.3313
0.2186 0.3092 0.2939 0.2939 0.2737 0.2639 0.2362 0.2410 0.2502 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402843.39006092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51874067
PAW double counting = 61687.74920546 -60064.23095351
entropy T*S EENTRO = -0.00038151
eigenvalues EBANDS = -2635.78355175
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20800923 eV
energy without entropy = -402.20762772 energy(sigma->0) = -402.20788206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4929
total energy-change (2. order) :-0.3799504E-03 (-0.2422142E-06)
number of electron 666.0000012 magnetization 1.1817113
augmentation part 199.5222503 magnetization 0.3286666
Broyden mixing:
rms(total) = 0.50449E-03 rms(broyden)= 0.50377E-03
rms(prec ) = 0.53391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
17.3287 11.8140 4.7486 2.5377 2.1448 1.6729 1.6729 1.7247 1.3569 1.0587
0.9612 0.9612 0.6962 0.6962 0.5816 0.5816 0.5788 0.5112 0.4267 0.4267
0.4005 0.3797 0.3797 0.1653 0.1702 0.1678 0.1685 0.1928 0.3526 0.3391
0.2190 0.3223 0.3091 0.2904 0.2846 0.2713 0.2628 0.2362 0.2410 0.2502
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402843.32471313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51854279
PAW double counting = 61687.65683871 -60064.13803164
entropy T*S EENTRO = -0.00037638
eigenvalues EBANDS = -2635.84964186
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20838918 eV
energy without entropy = -402.20801280 energy(sigma->0) = -402.20826372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.3342182E-03 (-0.1636073E-06)
number of electron 666.0000012 magnetization 1.1778286
augmentation part 199.5223011 magnetization 0.3252035
Broyden mixing:
rms(total) = 0.40216E-03 rms(broyden)= 0.40126E-03
rms(prec ) = 0.42624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
17.7628 11.7876 4.8435 2.8722 2.0535 1.8287 1.8287 1.6172 1.6172 1.0848
0.9459 0.9459 0.7446 0.7446 0.6249 0.5759 0.5759 0.5737 0.4294 0.4294
0.4905 0.4001 0.3751 0.3751 0.1652 0.1702 0.1678 0.1685 0.1928 0.3380
0.3380 0.3183 0.3078 0.2195 0.2828 0.2785 0.2685 0.2358 0.2572 0.2409
0.2502 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402843.23868583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51802503
PAW double counting = 61687.62603707 -60064.10750084
entropy T*S EENTRO = -0.00037559
eigenvalues EBANDS = -2635.93521556
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20872340 eV
energy without entropy = -402.20834781 energy(sigma->0) = -402.20859820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4872
total energy-change (2. order) :-0.4494994E-03 (-0.2843212E-06)
number of electron 666.0000012 magnetization 1.1777847
augmentation part 199.5224025 magnetization 0.3255743
Broyden mixing:
rms(total) = 0.44456E-03 rms(broyden)= 0.44374E-03
rms(prec ) = 0.46392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
17.8029 11.7943 4.9623 3.3164 2.0425 2.0425 1.8983 1.6481 1.6481 1.1383
0.9541 0.9201 0.9201 0.6971 0.6971 0.5917 0.5917 0.5823 0.5311 0.4243
0.4243 0.4105 0.3923 0.3923 0.3675 0.1652 0.1702 0.1678 0.1685 0.1927
0.3384 0.3242 0.2190 0.3075 0.3030 0.2832 0.2733 0.2671 0.2360 0.2547
0.2502 0.2462 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402843.11789416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51729759
PAW double counting = 61687.59773800 -60064.07965687
entropy T*S EENTRO = -0.00037327
eigenvalues EBANDS = -2636.05527652
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20917290 eV
energy without entropy = -402.20879963 energy(sigma->0) = -402.20904848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4498
total energy-change (2. order) :-0.4261269E-03 (-0.2953355E-06)
number of electron 666.0000012 magnetization 1.1782632
augmentation part 199.5224432 magnetization 0.3255734
Broyden mixing:
rms(total) = 0.35578E-03 rms(broyden)= 0.35477E-03
rms(prec ) = 0.37671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
17.8005 11.8091 5.1890 3.7944 2.1596 2.1596 1.6585 1.6585 1.8219 1.3714
1.0065 0.9409 0.9409 0.7334 0.7334 0.6070 0.6070 0.5767 0.5767 0.4462
0.4462 0.4487 0.4070 0.3890 0.3732 0.1651 0.1702 0.1685 0.1678 0.1927
0.3515 0.2170 0.3283 0.3189 0.3079 0.2948 0.2753 0.2705 0.2650 0.2360
0.2404 0.2525 0.2502 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402843.01629976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51682318
PAW double counting = 61687.61016487 -60064.09240282
entropy T*S EENTRO = -0.00037234
eigenvalues EBANDS = -2636.15650448
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20959903 eV
energy without entropy = -402.20922668 energy(sigma->0) = -402.20947491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4061
total energy-change (2. order) :-0.2970500E-03 (-0.2197434E-06)
number of electron 666.0000012 magnetization 1.1779975
augmentation part 199.5224269 magnetization 0.3249166
Broyden mixing:
rms(total) = 0.23147E-03 rms(broyden)= 0.22991E-03
rms(prec ) = 0.23986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
15.1499 11.1921 5.4330 3.9493 2.0774 2.0774 1.6941 1.1880 1.1880 1.0153
0.8241 0.7836 0.7836 0.7001 0.7001 0.6151 0.5435 0.5435 0.5206 0.4563
0.4002 0.3778 0.3778 0.1652 0.1703 0.1684 0.1677 0.3402 0.2099 0.3255
0.3116 0.3014 0.2755 0.2665 0.2341 0.2555 0.2421 0.2421 0.2464 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402842.94614443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51655172
PAW double counting = 61687.64389598 -60064.12626017
entropy T*S EENTRO = -0.00037474
eigenvalues EBANDS = -2636.22655677
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20989608 eV
energy without entropy = -402.20952133 energy(sigma->0) = -402.20977116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3897
total energy-change (2. order) :-0.1960214E-03 (-0.1701181E-06)
number of electron 666.0000012 magnetization 1.1766034
augmentation part 199.5223915 magnetization 0.3233831
Broyden mixing:
rms(total) = 0.15628E-03 rms(broyden)= 0.15396E-03
rms(prec ) = 0.16290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
15.1490 11.1377 6.7992 4.1522 2.0932 2.0932 1.6989 1.2545 1.2545 0.9734
0.8321 0.8321 0.7570 0.7570 0.7608 0.5529 0.5529 0.6447 0.6145 0.4784
0.4118 0.3956 0.3761 0.3654 0.1652 0.1702 0.1684 0.1677 0.3346 0.3222
0.3075 0.2099 0.2860 0.2755 0.2655 0.2334 0.2546 0.2421 0.2421 0.2464
0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402842.89241172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51638267
PAW double counting = 61687.65841759 -60064.14062900
entropy T*S EENTRO = -0.00037558
eigenvalues EBANDS = -2636.28046839
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.21009210 eV
energy without entropy = -402.20971652 energy(sigma->0) = -402.20996690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3393
total energy-change (2. order) :-0.8687005E-04 (-0.9419625E-07)
number of electron 666.0000012 magnetization 1.1765879
augmentation part 199.5223782 magnetization 0.3235770
Broyden mixing:
rms(total) = 0.13142E-03 rms(broyden)= 0.12866E-03
rms(prec ) = 0.13454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
15.2361 11.0696 7.8641 4.3413 2.1215 2.1215 1.6917 1.3240 1.2245 1.0337
1.0337 0.8949 0.7663 0.7663 0.7100 0.6810 0.5312 0.5312 0.6110 0.4918
0.4918 0.3987 0.3987 0.3774 0.3571 0.1652 0.1702 0.1678 0.1684 0.2100
0.3323 0.3135 0.3065 0.2832 0.2758 0.2307 0.2656 0.2420 0.2435 0.2532
0.2468 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402842.85578031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51628408
PAW double counting = 61687.65815921 -60064.14028230
entropy T*S EENTRO = -0.00037498
eigenvalues EBANDS = -2636.31717702
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.21017897 eV
energy without entropy = -402.20980399 energy(sigma->0) = -402.21005398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.5744840E-04 (-0.8207610E-07)
number of electron 666.0000012 magnetization 1.1768431
augmentation part 199.5223541 magnetization 0.3237089
Broyden mixing:
rms(total) = 0.10626E-03 rms(broyden)= 0.10282E-03
rms(prec ) = 0.11020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
15.1560 11.0189 9.1801 4.3486 2.4006 2.1105 1.7277 1.7277 1.1442 1.1442
1.0626 0.7705 0.7705 0.7936 0.7936 0.7414 0.5307 0.5307 0.6086 0.6086
0.4631 0.4261 0.3931 0.3780 0.3752 0.1652 0.1677 0.1684 0.1702 0.2041
0.3328 0.3172 0.3087 0.2947 0.2270 0.2753 0.2731 0.2650 0.2418 0.2532
0.2455 0.2471 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402842.83301302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51625185
PAW double counting = 61687.66402170 -60064.14603829
entropy T*S EENTRO = -0.00037699
eigenvalues EBANDS = -2636.34007401
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.21023642 eV
energy without entropy = -402.20985943 energy(sigma->0) = -402.21011075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.2274599E-04 (-0.3870014E-07)
number of electron 666.0000012 magnetization 1.1775932
augmentation part 199.5223482 magnetization 0.3242971
Broyden mixing:
rms(total) = 0.76923E-04 rms(broyden)= 0.72106E-04
rms(prec ) = 0.78131E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
15.1903 10.9255 9.8656 4.3792 2.5073 2.1168 1.7467 1.7467 1.2009 1.2009
1.0461 0.8322 0.8322 0.7728 0.7728 0.6688 0.6688 0.5142 0.5142 0.5756
0.5756 0.4557 0.3965 0.3891 0.3774 0.1657 0.1671 0.1682 0.1702 0.1966
0.3377 0.3296 0.3108 0.3060 0.2827 0.2755 0.2269 0.2309 0.2653 0.2562
0.2523 0.2474 0.2474 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402842.81838116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51625280
PAW double counting = 61687.66563237 -60064.14759787
entropy T*S EENTRO = -0.00037568
eigenvalues EBANDS = -2636.35478195
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.21025916 eV
energy without entropy = -402.20988348 energy(sigma->0) = -402.21013394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2378
total energy-change (2. order) :-0.4739879E-05 (-0.1460469E-07)
number of electron 666.0000012 magnetization 1.1775932
augmentation part 199.5223482 magnetization 0.3242971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 353556.64978289
-Hartree energ DENC = -402842.81613018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.51628756
PAW double counting = 61687.67254938 -60064.15454738
entropy T*S EENTRO = -0.00037544
eigenvalues EBANDS = -2636.35704017
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.21026390 eV
energy without entropy = -402.20988846 energy(sigma->0) = -402.21013876
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.1307 2 -74.1083 3 -74.1194 4 -74.0965 5 -74.1456
6 -74.1402 7 -74.1403 8 -74.1160 9 -74.1432 10 -74.1501
11 -74.1456 12 -74.1296 13 -74.1522 14 -74.1467 15 -74.1509
16 -74.1535 17 -74.6707 18 -74.6649 19 -74.6555 20 -74.6833
21 -74.5997 22 -74.6463 23 -74.6625 24 -74.6687 25 -74.6106
26 -74.6387 27 -74.6604 28 -74.6646 29 -74.6542 30 -74.6683
31 -74.6621 32 -74.6006 33 -74.6447 34 -74.6623 35 -74.6610
36 -74.6662 37 -74.6072 38 -74.6572 39 -74.6497 40 -74.6531
41 -74.6520 42 -74.5832 43 -74.6345 44 -74.6563 45 -74.6382
46 -74.6526 47 -74.6563 48 -74.6109 49 -74.1623 50 -74.1473
51 -74.1505 52 -74.5406 53 -74.1556 54 -74.1552 55 -74.1610
56 -74.1610 57 -74.1544 58 -74.1644 59 -74.1599 60 -74.1448
61 -74.1485 62 -74.1338 63 -74.1403 64 -74.1506 65 -41.2778
66 -37.3253 67 -77.4413 68 -76.0025 69 -75.9109 70 -95.2986
E-fermi : -0.4896 XC(G=0): -5.0593 alpha+bet : -5.3417
Fermi energy: -0.4896374142
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1931 1.00000
2 -21.5068 1.00000
3 -20.7142 1.00000
4 -11.5485 1.00000
5 -10.0733 1.00000
6 -8.8296 1.00000
7 -8.7085 1.00000
8 -8.2473 1.00000
9 -8.2398 1.00000
10 -8.2361 1.00000
11 -8.2321 1.00000
12 -8.2228 1.00000
13 -8.2181 1.00000
14 -7.6194 1.00000
15 -7.5575 1.00000
16 -7.3172 1.00000
17 -7.3044 1.00000
18 -7.3012 1.00000
19 -7.2376 1.00000
20 -7.2027 1.00000
21 -7.1638 1.00000
22 -7.1612 1.00000
23 -7.1573 1.00000
24 -7.1519 1.00000
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spin component 2
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331 -0.5908 1.00742
332 -0.5160 0.88440
333 -0.4954 0.59678
334 -0.4805 0.34837
335 -0.4772 0.29699
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k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
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2 -21.3456 1.00000
3 -20.4881 1.00000
4 -11.3574 1.00000
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300 -1.0680 1.00000
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303 -1.0017 1.00000
304 -0.9914 1.00000
305 -0.9836 1.00000
306 -0.9045 1.00000
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310 -0.8627 1.00000
311 -0.8260 1.00000
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314 -0.8067 1.00000
315 -0.7865 1.00000
316 -0.7807 1.00000
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326 -0.6659 1.00000
327 -0.6625 1.00001
328 -0.6589 1.00001
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330 -0.6528 1.00002
331 -0.6515 1.00002
332 -0.6479 1.00004
333 -0.6422 1.00007
334 -0.6336 1.00018
335 -0.6280 1.00032
336 -0.6175 1.00089
337 -0.6063 1.00235
338 -0.5937 1.00610
339 -0.4089 -0.02238
340 -0.3938 -0.01034
341 -0.3769 -0.00323
342 -0.3675 -0.00149
343 -0.3598 -0.00075
344 -0.3532 -0.00039
345 -0.3248 -0.00002
346 -0.3180 -0.00001
347 -0.3075 -0.00000
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350 -0.0332 -0.00000
351 -0.0301 -0.00000
352 -0.0254 -0.00000
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354 -0.0052 -0.00000
355 0.1373 -0.00000
356 0.1915 -0.00000
357 0.1983 -0.00000
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359 0.2148 -0.00000
360 0.2170 -0.00000
361 0.2279 -0.00000
362 0.3174 -0.00000
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364 0.5794 -0.00000
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367 1.1057 0.00000
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369 1.2558 0.00000
370 1.2632 0.00000
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372 1.2916 0.00000
373 1.9020 0.00000
374 2.3104 0.00000
375 2.3675 0.00000
376 2.3996 0.00000
377 2.4307 0.00000
378 2.4774 0.00000
379 2.8103 0.00000
380 2.8201 0.00000
381 2.8252 0.00000
382 3.1418 0.00000
383 3.2914 0.00000
384 3.3013 0.00000
385 3.3085 0.00000
386 3.4913 0.00000
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394 4.1478 0.00000
395 4.1628 0.00000
396 4.1743 0.00000
397 4.3113 0.00000
398 4.4493 0.00000
399 4.4647 0.00000
400 4.4798 0.00000
401 4.8718 0.00000
402 5.0856 0.00000
403 5.1490 0.00000
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406 5.4175 0.00000
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410 5.6386 0.00000
411 5.6652 0.00000
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413 5.7668 0.00000
414 5.7884 0.00000
415 5.8317 0.00000
416 5.8816 0.00000
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420 6.2073 0.00000
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438 7.6005 0.00000
439 7.6827 0.00000
440 9.1472 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.792 0.000 0.001 -0.012 -0.000 -6.886 0.000 0.001
0.000 -6.677 0.000 -0.001 -0.012 0.000 -6.774 0.000
0.001 0.000 -6.668 -0.000 -0.001 0.001 0.000 -6.765
-0.012 -0.001 -0.000 -6.675 0.000 -0.012 -0.001 -0.000
-0.000 -0.012 -0.001 0.000 -6.792 -0.000 -0.012 -0.001
-6.886 0.000 0.001 -0.012 -0.000 -6.964 0.000 0.001
0.000 -6.774 0.000 -0.001 -0.012 0.000 -6.855 0.000
0.001 0.000 -6.765 -0.000 -0.001 0.001 0.000 -6.847
-0.012 -0.001 -0.000 -6.772 0.000 -0.012 -0.001 -0.000
-0.000 -0.012 -0.001 0.000 -6.886 -0.000 -0.011 -0.001
0.000 -0.000 -0.036 0.000 -0.000 0.000 -0.000 -0.035
0.000 -0.000 -0.053 0.000 -0.000 0.000 -0.000 -0.052
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.002 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.790 0.000 0.001 -0.012 -0.000 -6.884 0.000 0.001
0.000 -6.675 0.000 -0.001 -0.012 0.000 -6.772 0.000
0.001 0.000 -6.665 0.000 -0.001 0.001 0.000 -6.763
-0.012 -0.001 0.000 -6.673 0.000 -0.012 -0.001 0.000
-0.000 -0.012 -0.001 0.000 -6.790 -0.000 -0.012 -0.001
-6.884 0.000 0.001 -0.012 -0.000 -6.962 0.000 0.001
0.000 -6.772 0.000 -0.001 -0.012 0.000 -6.853 0.000
0.001 0.000 -6.763 0.000 -0.001 0.001 0.000 -6.844
-0.012 -0.001 0.000 -6.770 0.000 -0.011 -0.001 0.000
-0.000 -0.012 -0.001 0.000 -6.884 -0.000 -0.011 -0.001
0.000 -0.000 -0.036 -0.000 -0.000 0.000 -0.000 -0.035
0.001 -0.000 -0.053 -0.000 -0.000 0.001 -0.000 -0.052
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.002 0.000
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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) -37.54730
E6 (eV) : -19.8139
E8 (eV) : -17.7334
% E8 : 47.23
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1331.54904 1331.54904 1331.54904
Ewald 388831.92082389127.54509************ 73.48890 -105.46777 211.77203
Hartree398834.80509398960.70302************ 21.69106 -54.38112 127.23291
E(xc) -2955.11133 -2954.32726 -2974.28703 0.20782 -0.16751 0.34511
Local ************************807284.40516 -83.88494 157.44537 -329.72428
n-local 330.09286 337.89181 272.39928 1.62190 -0.96766 0.28201
augment 3333.40880 3329.14640 3443.20589 -0.74950 0.06812 -0.21426
Kinetic 9727.46019 9689.17493 10020.25333 -11.71664 3.15344 -9.50031
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.49172 -39.52541 -26.51681 0.00452 -0.01964 -0.00160
-------------------------------------------------------------------------------------
Total -64.49281 -66.76209 -4.78933 0.66314 -0.33678 0.19161
in kB -33.41096 -34.58658 -2.48115 0.34355 -0.17447 0.09927
external pressure = -23.49 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052400000 0.000000000 0.000000000 0.034420564
length of vectors
11.086900000 11.086900001 29.052400000 0.104149991 0.104149991 0.034420564
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.825E+01 0.426E+02 0.487E+02 -.284E-13 0.114E-12 -.955E-11 -.825E+01 -.426E+02 -.487E+02 0.367E-03 0.232E-03 -.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.11096 6.41793 0.22722 0.002219 -0.002230 -0.028932
9.72264 8.81554 0.21293 -0.015715 -0.006305 -0.039396
8.34060 6.41929 0.21936 0.001183 0.010611 -0.040729
6.95906 8.81581 0.20951 0.011768 -0.002107 -0.042603
12.49893 4.01595 0.23164 0.001948 -0.003664 -0.028198
11.11123 1.61545 0.23649 0.004512 -0.006183 -0.028326
9.72620 4.01310 0.23806 -0.000744 0.000532 -0.022180
2.79727 1.61179 0.22449 -0.012046 -0.003145 -0.045600
15.26997 8.81917 0.23734 -0.001222 -0.003878 -0.025852
13.88507 6.41703 0.23256 -0.003798 0.001690 -0.027432
12.50021 8.81897 0.23872 0.002032 -0.004974 -0.026403
5.57154 6.41787 0.23059 -0.002108 0.000424 -0.037456
8.34053 1.61586 0.26226 0.001912 -0.005360 -0.034660
6.95477 4.01325 0.24514 -0.000653 0.000842 -0.031176
5.57103 1.61658 0.24356 -0.000978 -0.000796 -0.028354
4.18411 4.01602 0.23849 0.001004 -0.003818 -0.028625
12.49705 7.22175 2.51976 -0.001460 0.005415 0.052184
11.10914 4.81922 2.51976 -0.013391 0.014879 0.035060
9.72365 7.22310 2.51344 -0.010378 0.001870 0.058910
2.79650 4.82117 2.52367 -0.001028 0.005163 0.039751
5.56598 0.01737 2.51821 -0.004720 0.001106 0.015692
4.18398 2.41969 2.52445 0.023428 0.015311 0.060588
2.79539 0.01921 2.51318 0.004370 -0.020604 0.061645
1.40834 2.41928 2.51806 0.006759 0.002344 0.037658
8.33934 4.82307 2.52129 -0.006433 0.007248 0.055694
6.95502 7.22376 2.51439 0.008451 -0.000674 0.040951
5.57055 4.81959 2.53029 0.015759 -0.012404 0.065733
4.18208 7.22171 2.52090 -0.005423 0.004270 0.029418
9.72353 2.41791 2.55199 -0.026846 0.005883 0.049713
8.33962 0.02232 2.55304 -0.007013 0.014106 0.070718
6.95444 2.41906 2.56032 -0.000966 0.017294 0.103450
0.02627 0.01695 2.51674 0.011160 -0.001758 0.018800
5.57656 3.23476 4.81572 0.005196 0.007592 -0.012032
4.18089 5.62629 4.77688 0.000314 0.011128 0.009340
2.79642 3.22181 4.77148 0.001170 0.001890 0.019814
12.49353 5.62642 4.77280 -0.003421 0.005592 0.016210
6.96252 0.83594 4.82826 0.000804 0.001072 0.007567
11.11068 8.03374 4.77395 -0.003611 0.006475 0.005261
4.18868 0.82840 4.77302 -0.001155 -0.002440 0.011819
13.87977 8.02614 4.78558 0.003922 0.003087 0.011935
9.72019 5.62737 4.77794 -0.001759 0.000158 0.004979
8.33483 3.22921 4.82943 0.012710 -0.004549 -0.039106
6.95645 5.62428 4.78674 0.013251 -0.006373 0.025895
11.10793 3.22863 4.78380 0.004178 -0.000155 0.017212
8.33717 8.02550 4.77891 -0.005128 0.046040 -0.040024
1.40250 0.82544 4.77109 0.003245 0.001940 0.005955
5.56308 8.03395 4.77241 0.001939 0.003620 0.013121
9.70733 0.83725 4.82492 0.002322 0.003160 0.008517
6.95155 4.05344 7.14790 0.150221 0.046508 0.105784
5.55250 1.63152 7.09671 0.025812 0.017988 -0.008008
4.17030 4.03338 7.07891 0.030234 0.014683 0.002967
8.33506 1.64987 7.22550 -0.009443 -0.003058 -0.137784
5.55391 6.44338 7.06478 0.049098 -0.039805 0.029244
15.26327 8.83755 7.08555 0.001117 0.017578 -0.011107
13.87729 6.43712 7.07452 0.006204 0.010249 0.001264
12.48951 8.83726 7.08628 0.004481 0.012936 -0.007843
2.79071 1.63408 7.07097 0.002784 0.011603 0.005729
12.49658 4.03401 7.07101 -0.000216 0.006514 0.000879
11.11343 1.63141 7.08182 -0.002516 0.005603 -0.008344
9.73761 4.04731 7.08837 -0.062987 0.037510 0.011446
9.72265 8.84098 7.07644 -0.009249 -0.016755 -0.002629
8.33956 6.45565 7.08643 -0.010074 -0.061769 -0.034832
6.94580 8.84062 7.07722 0.020887 -0.016229 -0.006940
11.11426 6.43871 7.07012 -0.027004 0.001545 0.009092
5.65377 4.10431 9.88303 -0.799320 -0.927316 -0.287942
8.28501 1.96263 8.73904 0.025367 -0.108565 0.214205
5.99534 4.98175 10.08020 -1.089129 0.781244 0.263637
7.76314 3.65211 11.19718 0.069824 -0.045244 -0.075785
8.00390 6.11083 10.59351 0.432672 0.254983 0.053974
7.55317 4.77152 10.28886 1.175678 -0.109530 -0.463511
-----------------------------------------------------------------------------------
total drift: 0.000025 0.000023 -0.000084
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -439.7575640863 eV
energy without entropy= -439.7571886474 energy(sigma->0) = -439.75743894
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.3 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.204 7.792
2 0.374 0.213 7.206 7.792
3 0.374 0.213 7.205 7.792
4 0.373 0.212 7.207 7.792
5 0.375 0.214 7.203 7.792
6 0.375 0.214 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.206 7.793
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.202 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.213 7.204 7.793
13 0.377 0.215 7.200 7.793
14 0.376 0.214 7.202 7.792
15 0.376 0.214 7.202 7.792
16 0.375 0.214 7.202 7.792
17 0.366 0.274 7.196 7.836
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.196 7.834
20 0.366 0.275 7.195 7.836
21 0.364 0.271 7.204 7.839
22 0.365 0.273 7.198 7.836
23 0.365 0.273 7.195 7.833
24 0.366 0.274 7.196 7.835
25 0.364 0.271 7.202 7.837
26 0.365 0.272 7.198 7.835
27 0.365 0.273 7.196 7.835
28 0.366 0.274 7.197 7.836
29 0.365 0.272 7.197 7.833
30 0.366 0.272 7.195 7.833
31 0.365 0.272 7.195 7.832
32 0.364 0.271 7.204 7.839
33 0.365 0.272 7.196 7.833
34 0.366 0.273 7.197 7.836
35 0.366 0.273 7.197 7.835
36 0.366 0.273 7.197 7.835
37 0.367 0.270 7.202 7.839
38 0.365 0.272 7.197 7.834
39 0.365 0.272 7.197 7.833
40 0.365 0.273 7.198 7.836
41 0.365 0.272 7.197 7.834
42 0.365 0.268 7.204 7.837
43 0.364 0.271 7.198 7.833
44 0.366 0.273 7.197 7.836
45 0.364 0.271 7.198 7.833
46 0.365 0.272 7.197 7.833
47 0.365 0.272 7.196 7.833
48 0.367 0.270 7.202 7.839
49 0.366 0.213 7.205 7.784
50 0.374 0.214 7.205 7.793
51 0.377 0.216 7.205 7.798
52 0.415 0.275 7.177 7.867
53 0.373 0.214 7.205 7.792
54 0.374 0.214 7.203 7.791
55 0.376 0.215 7.201 7.792
56 0.375 0.214 7.202 7.790
57 0.376 0.215 7.202 7.793
58 0.376 0.215 7.201 7.793
59 0.374 0.214 7.203 7.792
60 0.371 0.213 7.208 7.792
61 0.375 0.214 7.202 7.791
62 0.371 0.211 7.206 7.789
63 0.375 0.213 7.203 7.791
64 0.375 0.214 7.202 7.792
65 1.184 0.658 0.376 2.218
66 1.003 0.194 0.097 1.293
67 0.151 0.637 0.000 0.788
68 0.155 0.623 0.000 0.778
69 0.154 0.625 0.000 0.779
70 0.478 0.699 0.147 1.324
--------------------------------------------------
tot 26.83 19.05 461.44 507.32
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.008 0.009
2 0.000 0.000 0.007 0.007
3 0.000 0.000 0.003 0.003
4 0.001 0.000 0.008 0.008
5 0.000 0.000 0.006 0.007
6 0.000 0.000 0.009 0.009
7 0.000 0.000 0.005 0.005
8 -0.000 -0.000 0.001 0.001
9 0.000 0.000 0.003 0.003
10 0.000 0.000 0.007 0.007
11 0.000 0.000 0.007 0.007
12 0.000 0.000 0.004 0.004
13 0.000 0.000 0.004 0.004
14 0.000 0.000 0.008 0.008
15 0.000 0.000 0.007 0.008
16 0.000 0.000 0.008 0.008
17 0.000 -0.000 0.010 0.010
18 0.000 -0.000 0.010 0.010
19 0.000 -0.000 0.005 0.005
20 0.000 -0.000 0.011 0.011
21 0.000 -0.000 0.005 0.005
22 -0.000 0.000 -0.004 -0.004
23 -0.000 0.000 0.013 0.013
24 -0.000 0.000 0.008 0.008
25 0.000 -0.000 0.009 0.009
26 0.000 -0.000 0.006 0.006
27 0.000 -0.000 0.013 0.013
28 0.000 -0.000 0.004 0.004
29 0.000 0.000 0.008 0.008
30 0.000 -0.000 0.002 0.002
31 0.000 -0.000 0.009 0.009
32 -0.000 -0.000 0.004 0.004
33 -0.000 0.000 -0.006 -0.007
34 0.000 -0.000 0.007 0.007
35 0.000 -0.000 0.017 0.017
36 0.000 -0.000 0.006 0.006
37 0.000 -0.000 0.003 0.003
38 0.000 -0.000 0.004 0.004
39 0.000 -0.000 0.014 0.014
40 0.000 -0.000 0.001 0.001
41 -0.000 0.000 0.007 0.007
42 -0.000 0.000 0.007 0.007
43 -0.000 0.000 0.011 0.011
44 0.000 -0.000 0.015 0.015
45 0.000 -0.000 0.023 0.023
46 0.000 -0.000 0.011 0.011
47 0.000 -0.000 0.008 0.008
48 0.000 -0.000 0.008 0.008
49 -0.002 -0.001 0.027 0.023
50 0.000 -0.000 0.011 0.011
51 0.000 -0.000 0.012 0.012
52 0.000 -0.000 0.002 0.002
53 0.000 -0.000 0.011 0.011
54 0.000 -0.000 0.002 0.002
55 0.000 -0.000 0.004 0.004
56 0.000 -0.000 0.003 0.003
57 0.000 -0.000 0.006 0.006
58 0.000 -0.000 0.006 0.006
59 0.000 -0.000 0.007 0.007
60 0.000 -0.000 0.019 0.019
61 0.000 -0.000 0.007 0.007
62 0.000 -0.000 0.028 0.028
63 0.000 -0.000 0.007 0.008
64 0.000 -0.000 0.007 0.007
65 -0.002 0.005 0.006 0.009
66 0.000 -0.000 0.000 0.000
67 0.000 0.014 0.000 0.015
68 0.001 0.029 0.000 0.030
69 0.000 0.027 0.000 0.028
70 0.018 0.037 0.008 0.064
--------------------------------------------------
tot 0.02 0.11 0.52 0.65
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): 5443.829
User time (sec): 4201.245
System time (sec): 1242.584
Elapsed time (sec): 5454.666
Maximum memory used (kb): 208892.
Average memory used (kb): N/A
Minor page faults: 313783
Major page faults: 0
Voluntary context switches: 3115