vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.07.19 06:39:56
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 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
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.665 0.999- 11 2.76 2 2.76 3 2.77 10 2.77 7 2.78 5 2.78 18 2.80 17 2.81
19 2.83
2 0.408 0.914 0.999- 1 2.76 11 2.76 15 2.77 3 2.77 4 2.78 8 2.78 21 2.80 23 2.81
19 2.82
3 0.408 0.664 1.000- 2 2.77 1 2.77 14 2.77 7 2.77 4 2.77 12 2.77 25 2.79 19 2.79
26 2.81
4 0.157 0.914 1.000- 9 2.77 6 2.77 12 2.77 3 2.77 8 2.77 23 2.78 2 2.78 26 2.80
32 2.82
5 0.908 0.414 0.999- 8 2.76 16 2.77 6 2.77 10 2.77 7 2.77 1 2.78 20 2.79 18 2.80
24 2.81
6 0.908 0.164 0.000- 8 2.77 4 2.77 5 2.77 7 2.77 13 2.77 9 2.77 24 2.79 32 2.80
29 2.81
7 0.658 0.414 1.000- 14 2.77 6 2.77 13 2.77 3 2.77 5 2.77 18 2.78 1 2.78 29 2.81
25 2.81
8 0.157 0.164 0.999- 5 2.76 16 2.77 6 2.77 15 2.77 4 2.77 2 2.78 22 2.79 23 2.81
24 2.84
9 0.908 0.914 0.999- 4 2.77 13 2.77 12 2.77 10 2.77 6 2.77 11 2.78 30 2.79 28 2.79
32 2.81
10 0.908 0.664 0.999- 1 2.77 11 2.77 9 2.77 12 2.77 5 2.77 16 2.77 20 2.79 28 2.80
17 2.80
11 0.657 0.914 0.999- 1 2.76 2 2.76 15 2.77 10 2.77 13 2.78 9 2.78 30 2.80 17 2.81
21 2.81
12 0.158 0.664 0.999- 9 2.77 4 2.77 10 2.77 14 2.77 3 2.77 16 2.78 27 2.78 28 2.80
26 2.81
13 0.658 0.164 0.999- 9 2.77 7 2.77 6 2.77 14 2.77 11 2.78 15 2.78 31 2.79 30 2.79
29 2.82
14 0.408 0.414 0.999- 7 2.77 12 2.77 13 2.77 3 2.77 16 2.78 15 2.78 31 2.79 27 2.80
25 2.81
15 0.408 0.164 0.999- 2 2.77 8 2.77 11 2.77 16 2.77 13 2.78 14 2.78 31 2.80 22 2.80
21 2.81
16 0.158 0.414 0.999- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.78 14 2.78 22 2.80 27 2.80
20 2.81
17 0.740 0.748 0.069- 36 2.76 21 2.76 18 2.76 19 2.77 40 2.77 30 2.77 20 2.77 28 2.78
38 2.78 10 2.80 1 2.81 11 2.81
18 0.739 0.499 0.068- 36 2.76 19 2.76 17 2.76 25 2.77 29 2.78 24 2.78 7 2.78 20 2.78
41 2.80 5 2.80 1 2.80 44 2.82
19 0.490 0.748 0.069- 38 2.76 18 2.76 21 2.77 23 2.77 25 2.77 26 2.77 17 2.77 41 2.77
3 2.79 45 2.80 2 2.82 1 2.83
20 0.990 0.498 0.068- 34 2.76 36 2.76 35 2.77 22 2.77 28 2.77 17 2.77 24 2.78 27 2.78
18 2.78 5 2.79 10 2.79 16 2.81
21 0.491 0.997 0.068- 37 2.76 17 2.76 19 2.77 30 2.77 39 2.77 23 2.77 38 2.78 31 2.78
22 2.78 2 2.80 11 2.81 15 2.81
22 0.240 0.247 0.068- 33 2.75 39 2.75 20 2.77 23 2.77 24 2.78 31 2.78 35 2.78 21 2.78
27 2.79 8 2.79 16 2.80 15 2.80
23 0.241 0.997 0.068- 39 2.75 26 2.76 19 2.77 22 2.77 21 2.77 32 2.78 4 2.78 24 2.78
2 2.81 8 2.81 45 2.81 46 2.82
24 0.989 0.248 0.069- 35 2.74 46 2.76 29 2.77 32 2.77 22 2.78 20 2.78 18 2.78 23 2.78
44 2.79 6 2.79 5 2.81 8 2.84
25 0.490 0.498 0.069- 42 2.75 27 2.76 41 2.76 19 2.77 26 2.77 18 2.77 29 2.77 31 2.78
43 2.78 3 2.79 7 2.81 14 2.81
26 0.240 0.748 0.069- 43 2.76 23 2.76 25 2.77 19 2.77 47 2.77 27 2.77 28 2.77 32 2.77
45 2.78 4 2.80 3 2.81 12 2.81
27 0.241 0.498 0.068- 33 2.75 25 2.76 26 2.77 31 2.77 28 2.77 20 2.78 34 2.78 12 2.78
22 2.79 43 2.79 14 2.80 16 2.80
28 0.990 0.748 0.069- 34 2.76 32 2.77 47 2.77 30 2.77 40 2.77 26 2.77 20 2.77 27 2.77
17 2.78 9 2.79 12 2.80 10 2.80
29 0.740 0.248 0.070- 42 2.75 48 2.76 24 2.77 31 2.77 44 2.77 25 2.77 32 2.77 18 2.78
30 2.78 6 2.81 7 2.81 13 2.82
30 0.740 0.997 0.068- 40 2.77 21 2.77 28 2.77 37 2.77 17 2.77 32 2.77 31 2.77 29 2.78
13 2.79 9 2.79 11 2.80 48 2.81
31 0.490 0.248 0.068- 37 2.76 29 2.77 33 2.77 42 2.77 30 2.77 27 2.77 25 2.78 22 2.78
21 2.78 14 2.79 13 2.79 15 2.80
32 0.990 0.998 0.070- 47 2.74 46 2.77 28 2.77 30 2.77 24 2.77 29 2.77 26 2.77 48 2.77
23 2.78 6 2.80 9 2.81 4 2.82
33 0.322 0.332 0.136- 27 2.75 22 2.75 49 2.76 35 2.76 34 2.77 31 2.77 42 2.77 39 2.77
37 2.77 43 2.79 50 2.81 51 2.83
34 0.072 0.582 0.137- 28 2.76 20 2.76 36 2.76 33 2.77 35 2.77 40 2.77 47 2.78 43 2.78
27 2.78 53 2.79 51 2.79 55 2.84
35 0.073 0.331 0.137- 24 2.74 33 2.76 46 2.76 36 2.76 39 2.76 20 2.77 34 2.77 22 2.78
44 2.79 51 2.79 58 2.79 57 2.80
36 0.823 0.580 0.136- 18 2.76 17 2.76 20 2.76 35 2.76 34 2.76 44 2.77 38 2.78 41 2.78
40 2.78 64 2.80 58 2.80 55 2.84
37 0.572 0.082 0.136- 21 2.76 31 2.76 42 2.76 30 2.77 40 2.77 33 2.77 38 2.78 39 2.78
48 2.78 52 2.80 56 2.81 50 2.82
38 0.573 0.831 0.137- 19 2.76 64 2.77 40 2.77 41 2.77 36 2.78 45 2.78 21 2.78 37 2.78
17 2.78 39 2.78 56 2.80 61 2.80
39 0.322 0.081 0.136- 23 2.75 22 2.75 35 2.76 21 2.77 46 2.77 33 2.77 45 2.78 37 2.78
38 2.78 61 2.79 50 2.81 57 2.82
40 0.822 0.832 0.137- 47 2.77 30 2.77 17 2.77 37 2.77 38 2.77 28 2.77 34 2.77 48 2.78
36 2.78 54 2.80 56 2.81 55 2.82
41 0.572 0.581 0.138- 64 2.76 43 2.76 25 2.76 45 2.77 42 2.77 44 2.77 19 2.77 38 2.77
36 2.78 18 2.80 60 2.81 62 2.87
42 0.571 0.332 0.137- 29 2.75 25 2.75 37 2.76 41 2.77 31 2.77 33 2.77 49 2.77 44 2.77
48 2.77 43 2.78 60 2.80 52 2.80
43 0.322 0.584 0.138- 45 2.74 49 2.75 26 2.76 41 2.76 47 2.77 34 2.78 42 2.78 25 2.78
27 2.79 33 2.79 53 2.80 62 2.83
44 0.822 0.331 0.138- 48 2.75 46 2.76 58 2.76 29 2.77 41 2.77 42 2.77 36 2.77 60 2.78
35 2.79 24 2.79 18 2.82 59 2.88
45 0.323 0.831 0.138- 43 2.74 41 2.77 61 2.77 47 2.77 38 2.78 39 2.78 26 2.78 63 2.79
46 2.80 62 2.80 19 2.80 23 2.81
46 0.071 0.083 0.138- 48 2.75 44 2.76 24 2.76 35 2.76 32 2.77 63 2.77 39 2.77 47 2.78
57 2.78 45 2.80 23 2.82 59 2.91
47 0.072 0.832 0.137- 32 2.74 48 2.77 43 2.77 40 2.77 28 2.77 26 2.77 45 2.77 46 2.78
53 2.78 34 2.78 63 2.79 54 2.81
48 0.823 0.083 0.138- 44 2.75 46 2.75 29 2.76 47 2.77 42 2.77 32 2.77 54 2.78 40 2.78
37 2.78 52 2.79 30 2.81 59 2.88
49 0.402 0.414 0.205- 50 2.74 43 2.75 51 2.75 33 2.76 42 2.77 52 2.78 60 2.79 53 2.79
62 2.82
50 0.404 0.166 0.206- 61 2.73 49 2.74 57 2.76 52 2.76 56 2.77 51 2.78 33 2.81 39 2.81
37 2.82
51 0.153 0.416 0.206- 58 2.75 49 2.75 57 2.76 53 2.77 55 2.77 50 2.78 35 2.79 34 2.79
33 2.83
52 0.653 0.165 0.206- 56 2.74 60 2.75 54 2.76 50 2.76 49 2.78 59 2.79 48 2.79 37 2.80
42 2.80
53 0.151 0.667 0.206- 55 2.74 54 2.75 51 2.77 47 2.78 62 2.79 34 2.79 49 2.79 63 2.80
43 2.80
54 0.903 0.916 0.207- 53 2.75 56 2.76 52 2.76 55 2.76 59 2.77 63 2.77 48 2.78 40 2.80
47 2.81
55 0.904 0.667 0.207- 53 2.74 54 2.76 64 2.77 51 2.77 56 2.77 58 2.79 40 2.82 34 2.84
36 2.84
56 0.654 0.917 0.207- 52 2.74 54 2.76 61 2.77 50 2.77 55 2.77 64 2.80 38 2.80 37 2.81
40 2.81
57 0.155 0.166 0.207- 61 2.74 58 2.75 50 2.76 63 2.76 51 2.76 46 2.78 59 2.79 35 2.80
39 2.82
58 0.906 0.414 0.206- 51 2.75 57 2.75 44 2.76 59 2.77 64 2.77 35 2.79 55 2.79 60 2.80
36 2.80
59 0.904 0.165 0.211- 67 1.55 63 2.75 60 2.75 58 2.77 54 2.77 52 2.79 57 2.79 44 2.88
48 2.88 46 2.91
60 0.655 0.412 0.207- 52 2.75 59 2.75 44 2.78 49 2.79 64 2.80 58 2.80 42 2.80 41 2.81
62 2.83
61 0.403 0.920 0.206- 50 2.73 57 2.74 56 2.77 45 2.77 39 2.79 63 2.79 62 2.80 38 2.80
64 2.82
62 0.401 0.669 0.209- 72 2.07 63 2.77 53 2.79 45 2.80 61 2.80 64 2.80 49 2.82 60 2.83
43 2.83 41 2.87
63 0.152 0.919 0.207- 59 2.75 57 2.76 46 2.77 62 2.77 54 2.77 45 2.79 61 2.79 47 2.79
53 2.80
64 0.656 0.664 0.206- 73 2.37 41 2.76 55 2.77 38 2.77 58 2.77 60 2.80 36 2.80 56 2.80
62 2.80 61 2.82
65 0.491 0.509 0.291- 71 1.46 72 1.60 70 1.68
66 0.392 0.383 0.280- 70 0.99
67 0.902 0.164 0.258- 59 1.55
68 0.606 0.666 0.282- 73 1.00
69 0.753 0.671 0.268- 73 1.02
70 0.356 0.481 0.289- 66 0.99 65 1.68
71 0.504 0.533 0.334- 65 1.46
72 0.417 0.661 0.271- 65 1.60 62 2.07
73 0.708 0.614 0.275- 68 1.00 69 1.02 64 2.37
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 : 3518.4703
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 33.052400000 0.000000000 0.000000000 0.030254989
length of vectors
11.086900000 11.086900001 33.052400000 0.104149991 0.104149991 0.030254989
position of ions in fractional coordinates (direct lattice)
0.657516530 0.664722430 0.998603420
0.408388830 0.913621160 0.998858060
0.407938720 0.664215810 0.999699960
0.157460830 0.914182270 0.999529250
0.908166880 0.413693510 0.999220070
0.907844320 0.164064280 0.000086560
0.657886960 0.413725180 0.999524880
0.157319280 0.164497700 0.998803630
0.907856370 0.913959660 0.999419300
0.907717090 0.664055680 0.999135350
0.657437200 0.913636960 0.998682390
0.157820600 0.663977370 0.999396560
0.658009160 0.163771670 0.999224990
0.408013870 0.414008740 0.999046840
0.407570420 0.163619470 0.998695690
0.157757230 0.413696730 0.998833410
0.739902950 0.747678240 0.068575550
0.739225410 0.498724920 0.068284110
0.490278970 0.747555790 0.069206320
0.990475480 0.497760480 0.068419260
0.490909500 0.996624990 0.068472310
0.240068380 0.247245610 0.068213150
0.240612880 0.996760780 0.068368530
0.989414730 0.247897960 0.069458250
0.489707530 0.498301390 0.069113370
0.240408100 0.748113840 0.069349160
0.240730190 0.498143470 0.068367780
0.990236740 0.748080100 0.068745410
0.739704150 0.248093840 0.069611990
0.740121050 0.997402230 0.068364130
0.490381260 0.247586620 0.068105310
0.989724850 0.997819230 0.069533670
0.321543900 0.331592140 0.136032720
0.072036660 0.581599580 0.136723300
0.072764030 0.331301410 0.136763180
0.823336900 0.580384220 0.136424340
0.572171360 0.081760220 0.136458320
0.572962370 0.830681100 0.137331780
0.321532010 0.081497760 0.136248300
0.822115740 0.832151510 0.136948390
0.572103990 0.580864980 0.137611820
0.571375310 0.331519920 0.136842110
0.321695080 0.583524880 0.137725700
0.821756400 0.330963700 0.138334860
0.322648950 0.830552230 0.138423530
0.070848530 0.083064760 0.137832120
0.071535890 0.832422000 0.137268270
0.822736640 0.082521810 0.138033130
0.401914970 0.414481920 0.204752790
0.403673740 0.166232130 0.206219590
0.152874430 0.416254650 0.206311010
0.653436120 0.164644790 0.206473920
0.150585860 0.667168000 0.206239310
0.902815310 0.916336930 0.206878510
0.903855790 0.666942060 0.207383440
0.653845930 0.917258420 0.206670230
0.154711890 0.166234040 0.206605250
0.906459110 0.413699560 0.206114070
0.903891940 0.165475560 0.211148340
0.654637210 0.412270210 0.207016100
0.402941740 0.919984430 0.206263350
0.400803380 0.668984020 0.208789160
0.151715920 0.918756580 0.206558010
0.656057980 0.663682140 0.205666370
0.491036850 0.509174150 0.291448280
0.392321680 0.383109340 0.280444030
0.901949250 0.163743660 0.258128340
0.606092830 0.666321930 0.282109160
0.753430860 0.671497930 0.268261810
0.356232870 0.480782530 0.288881270
0.503872350 0.533137010 0.334193000
0.416747610 0.660787720 0.271371970
0.707564190 0.614329850 0.275422200
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.030254989 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.030254989
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 154385
dimension x,y,z NGX = 72 NGY = 72 NGZ = 216
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 432
support grid NGXF= 288 NGYF= 288 NGZF= 864
ions per type = 64 1 4 4
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.86 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.73 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 53.90*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 32.07 1.00 16.00
Ionic Valenz
ZVAL = 10.00 6.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 48.20 325.26
Fermi-wavevector in a.u.,A,eV,Ry = 0.943721 1.783374 12.117469 0.890609
Thomas-Fermi vector in A = 2.071456
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3518.47
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 33.052400000 0.000000000 0.000000000 0.030254989
length of vectors
11.086900000 11.086900001 33.052400000 0.104149991 0.104149991 0.030254989
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)
0.65751653 0.66472243 0.99860342
0.40838883 0.91362116 0.99885806
0.40793872 0.66421581 0.99969996
0.15746083 0.91418227 0.99952925
0.90816688 0.41369351 0.99922007
0.90784432 0.16406428 0.00008656
0.65788696 0.41372518 0.99952488
0.15731928 0.16449770 0.99880363
0.90785637 0.91395966 0.99941930
0.90771709 0.66405568 0.99913535
0.65743720 0.91363696 0.99868239
0.15782060 0.66397737 0.99939656
0.65800916 0.16377167 0.99922499
0.40801387 0.41400874 0.99904684
0.40757042 0.16361947 0.99869569
0.15775723 0.41369673 0.99883341
0.73990295 0.74767824 0.06857555
0.73922541 0.49872492 0.06828411
0.49027897 0.74755579 0.06920632
0.99047548 0.49776048 0.06841926
0.49090950 0.99662499 0.06847231
0.24006838 0.24724561 0.06821315
0.24061288 0.99676078 0.06836853
0.98941473 0.24789796 0.06945825
0.48970753 0.49830139 0.06911337
0.24040810 0.74811384 0.06934916
0.24073019 0.49814347 0.06836778
0.99023674 0.74808010 0.06874541
0.73970415 0.24809384 0.06961199
0.74012105 0.99740223 0.06836413
0.49038126 0.24758662 0.06810531
0.98972485 0.99781923 0.06953367
0.32154390 0.33159214 0.13603272
0.07203666 0.58159958 0.13672330
0.07276403 0.33130141 0.13676318
0.82333690 0.58038422 0.13642434
0.57217136 0.08176022 0.13645832
0.57296237 0.83068110 0.13733178
0.32153201 0.08149776 0.13624830
0.82211574 0.83215151 0.13694839
0.57210399 0.58086498 0.13761182
0.57137531 0.33151992 0.13684211
0.32169508 0.58352488 0.13772570
0.82175640 0.33096370 0.13833486
0.32264895 0.83055223 0.13842353
0.07084853 0.08306476 0.13783212
0.07153589 0.83242200 0.13726827
0.82273664 0.08252181 0.13803313
0.40191497 0.41448192 0.20475279
0.40367374 0.16623213 0.20621959
0.15287443 0.41625465 0.20631101
0.65343612 0.16464479 0.20647392
0.15058586 0.66716800 0.20623931
0.90281531 0.91633693 0.20687851
0.90385579 0.66694206 0.20738344
0.65384593 0.91725842 0.20667023
0.15471189 0.16623404 0.20660525
0.90645911 0.41369956 0.20611407
0.90389194 0.16547556 0.21114834
0.65463721 0.41227021 0.20701610
0.40294174 0.91998443 0.20626335
0.40080338 0.66898402 0.20878916
0.15171592 0.91875658 0.20655801
0.65605798 0.66368214 0.20566637
0.49103685 0.50917415 0.29144828
0.39232168 0.38310934 0.28044403
0.90194925 0.16374366 0.25812834
0.60609283 0.66632193 0.28210916
0.75343086 0.67149793 0.26826181
0.35623287 0.48078253 0.28888127
0.50387235 0.53313701 0.33419300
0.41674761 0.66078772 0.27137197
0.70756419 0.61432985 0.27542220
position of ions in cartesian coordinates (Angst):
10.97467557 6.38235704 33.00623968
9.59237934 8.77216742 33.01465614
8.20482293 6.37749271 33.04248296
6.81347618 8.77755494 33.03684058
12.36204467 3.97209356 33.02662144
10.97466132 1.57526926 0.00286102
9.58739179 3.97239764 33.03669614
2.65606790 1.57943076 33.01285710
15.13180247 8.77541754 33.03320647
13.74492806 6.37595521 33.02382124
12.35364130 8.77231912 33.00884983
5.43046656 6.37520332 33.03245486
8.20314182 1.57245976 33.02678406
6.81864573 3.97512026 33.02089577
5.42570884 1.57099840 33.00928942
4.04234577 3.97212448 33.01384140
12.34794696 7.17886032 2.26658651
10.96037486 4.78852580 2.25695372
9.57971206 7.17768461 2.28743497
13.74061293 4.77926569 2.26142075
10.96740534 9.56913177 2.26317418
4.03220780 2.37393788 2.25460832
8.19314449 9.57043556 2.25974400
12.34375212 2.38020145 2.29576186
8.19164725 4.78445926 2.28436275
6.81251223 7.18304275 2.29215618
5.43038496 4.78294298 2.25971921
15.12560034 7.18271880 2.27220079
9.57632174 2.38208220 2.30084334
13.73469746 9.57659447 2.25959857
6.80929204 2.37721211 2.25104395
16.50434145 9.58059831 2.29825467
5.40308951 3.18379422 4.49620787
4.02273144 5.58424992 4.51903320
2.64328033 3.18100276 4.52035133
12.34558478 5.57258059 4.50915186
6.79684034 0.78502378 4.51027498
10.95721564 7.97581536 4.53914493
4.01657200 0.78250376 4.50333331
13.72770529 7.98993355 4.52647297
9.56285570 5.57719663 4.54840092
8.17254502 3.18310079 4.52296016
6.80134218 5.60273575 4.55216493
10.94541175 3.17776023 4.57229913
8.18130140 7.97457801 4.57522988
1.24595591 0.79754937 4.55568236
5.40760099 7.99253067 4.53704577
9.57905438 0.79233622 4.56232623
6.75365088 3.97966351 6.76757112
5.39698989 1.59608396 6.81605238
4.00239036 3.99668444 6.81907403
8.15728108 1.58084305 6.82445859
5.36794282 6.40583827 6.81670417
15.08909102 8.79824298 6.83783126
13.71811872 6.40366890 6.85452041
12.33390063 8.80709070 6.83094711
2.63678534 1.59610229 6.82879937
12.34314433 3.97215165 6.81256469
10.93866504 1.58881972 6.97895939
9.54329658 3.95842770 6.84237894
9.56726247 8.83326459 6.81749875
8.15214646 6.42327485 6.90098283
6.77514040 8.82147534 6.82723797
10.95273798 6.37236866 6.79776713
8.26665789 4.88885447 9.63306513
6.47337870 3.67843852 9.26934826
10.90752593 1.57219082 8.53176115
10.41341290 6.39771470 9.32438480
12.07562780 6.44741225 8.86669665
6.61471212 4.61625127 9.54821929
8.54180072 5.11893475 11.04588071
8.28348276 6.34457778 8.96949490
11.25020023 5.89851082 9.10336472
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63839
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 63913
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 63913
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 63913
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 63978
maximum and minimum number of plane-waves per node : 4025 3958
maximum number of plane-waves: 63978
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 53
IXMIN= -18 IYMIN= -18 IZMIN= -53
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 216
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 116658. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 16192. kBytes
fftplans : 15533. kBytes
grid : 18222. kBytes
one-center: 155. kBytes
wavefun : 36556. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ =107
(NGX =144 NGY =144 NGZ =432)
gives a total of 146483 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4474 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.117
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 : 8992
total energy-change (2. order) : 0.4359188E+04 (-0.2464044E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.000007 electrons x Angstroem
Tr[quadrupol] -14415.095022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000107 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.83355557
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525539.05407932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28225149
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00299661
eigenvalues EBANDS = 2166.44266017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4359.18844445 eV
energy without entropy = 4359.19144106 energy(sigma->0) = 4359.18944332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.4424983E+04 (-0.3997076E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.000007 electrons x Angstroem
Tr[quadrupol] -14415.095022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000107 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.83355557
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525539.05407932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28225149
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00137250
eigenvalues EBANDS = -2258.54447945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.79432606 eV
energy without entropy = -65.79569856 energy(sigma->0) = -65.79478356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3600564E+03 (-0.3368794E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.000007 electrons x Angstroem
Tr[quadrupol] -14415.095022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000107 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.83355557
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525539.05407932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28225149
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00816075
eigenvalues EBANDS = -2618.60763962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.85069798 eV
energy without entropy = -425.85885873 energy(sigma->0) = -425.85341823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.9700650E+01 (-0.9571055E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.000007 electrons x Angstroem
Tr[quadrupol] -14415.095022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000107 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.83355557
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525539.05407932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28225149
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01076564
eigenvalues EBANDS = -2628.31089441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.55134788 eV
energy without entropy = -435.56211352 energy(sigma->0) = -435.55493642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11992
total energy-change (2. order) :-0.3134673E+00 (-0.3119979E+00)
number of electron 674.0000009 magnetization 70.4924562
augmentation part 188.4638920 magnetization 55.2005050
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.000007 electrons x Angstroem
Tr[quadrupol] -14415.095022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99979E+01 rms(broyden)= 0.99975E+01
rms(prec ) = 0.10052E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.83355557
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525539.05407932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28225149
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01080809
eigenvalues EBANDS = -2628.62440419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.86481521 eV
energy without entropy = -435.87562330 energy(sigma->0) = -435.86841790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9684
total energy-change (2. order) : 0.5407953E+02 (-0.1123940E+02)
number of electron 674.0000010 magnetization 67.7434819
augmentation part 198.4616599 magnetization 50.2316460
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.148850 electrons x Angstroem
Tr[quadrupol] -14404.715447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000570 eV
added-field ion interaction 4.514946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67152E+01 rms(broyden)= 0.67149E+01
rms(prec ) = 0.68633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0454
1.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1194.34803855
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524726.61465882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70058794
PAW double counting = 52084.52014976 -50376.29514419
entropy T*S EENTRO = -0.00140444
eigenvalues EBANDS = -3306.27798732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78528909 eV
energy without entropy = -381.78388465 energy(sigma->0) = -381.78482094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9965
total energy-change (2. order) :-0.1118123E+03 (-0.1484837E+02)
number of electron 674.0000009 magnetization 65.3046590
augmentation part 194.6354361 magnetization 53.8248292
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.701085 electrons x Angstroem
Tr[quadrupol] -14426.204686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012639 eV
added-field ion interaction -26.843460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88688E+01 rms(broyden)= 0.88685E+01
rms(prec ) = 0.97041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
1.4120 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1162.97756329
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525633.64285566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.69956397
PAW double counting = 57199.81139381 -55537.02762706
entropy T*S EENTRO = -0.00812775
eigenvalues EBANDS = -2420.24265498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.59761494 eV
energy without entropy = -493.58948719 energy(sigma->0) = -493.59490569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9937
total energy-change (2. order) : 0.9857366E+02 (-0.6090130E+01)
number of electron 674.0000010 magnetization 63.9001294
augmentation part 200.9541244 magnetization 49.7911392
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.690566 electrons x Angstroem
Tr[quadrupol] -14417.243285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012263 eV
added-field ion interaction 19.114912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45976E+01 rms(broyden)= 0.45973E+01
rms(prec ) = 0.55116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
1.8263 0.5721 0.2959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1208.93631171
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525023.69384412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91488290
PAW double counting = 60309.11845136 -58679.74327502
entropy T*S EENTRO = 0.00477733
eigenvalues EBANDS = -2951.39638586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.02395225 eV
energy without entropy = -395.02872958 energy(sigma->0) = -395.02554469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.1329469E+03 (-0.5367663E+01)
number of electron 674.0000010 magnetization 61.9408768
augmentation part 196.8674105 magnetization 48.3695902
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -3.165526 electrons x Angstroem
Tr[quadrupol] -14410.294329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.257676 eV
added-field ion interaction -37.250127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94184E+01 rms(broyden)= 0.94181E+01
rms(prec ) = 0.12532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
2.2876 0.7248 0.3065 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1152.32585936
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524898.83399481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.87208218
PAW double counting = 61255.54426802 -59633.01555229
entropy T*S EENTRO = -0.00534691
eigenvalues EBANDS = -3145.69333331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527.97088832 eV
energy without entropy = -527.96554141 energy(sigma->0) = -527.96910602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10488
total energy-change (2. order) : 0.1402440E+03 (-0.4568194E+01)
number of electron 674.0000010 magnetization 60.6208298
augmentation part 201.4170614 magnetization 44.2302055
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.951397 electrons x Angstroem
Tr[quadrupol] -14418.068884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023276 eV
added-field ion interaction 18.765120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42116E+01 rms(broyden)= 0.42111E+01
rms(prec ) = 0.45606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7685
2.3714 0.7428 0.3772 0.2445 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1208.57550601
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525057.92992322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59878991
PAW double counting = 62613.04014124 -61003.12981574
entropy T*S EENTRO = 0.00477011
eigenvalues EBANDS = -2895.72151898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.72692121 eV
energy without entropy = -387.73169133 energy(sigma->0) = -387.72851125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9789
total energy-change (2. order) : 0.1609347E+02 (-0.8423425E+00)
number of electron 674.0000010 magnetization 60.0139639
augmentation part 201.3735799 magnetization 44.5879652
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.354933 electrons x Angstroem
Tr[quadrupol] -14416.371113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003239 eV
added-field ion interaction 5.117967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23173E+01 rms(broyden)= 0.23172E+01
rms(prec ) = 0.24722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
2.0843 0.7017 0.7017 0.3107 0.3107 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1194.94838945
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525056.84976458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93772388
PAW double counting = 62926.40645272 -61318.04078236
entropy T*S EENTRO = -0.00674700
eigenvalues EBANDS = -2864.86385170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.63345013 eV
energy without entropy = -371.62670313 energy(sigma->0) = -371.63120113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) :-0.9685110E+00 (-0.5708529E+00)
number of electron 674.0000010 magnetization 59.3029036
augmentation part 200.9917483 magnetization 43.4336167
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.164286 electrons x Angstroem
Tr[quadrupol] -14415.200846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000694 eV
added-field ion interaction 1.061818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16710E+01 rms(broyden)= 0.16709E+01
rms(prec ) = 0.17619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
1.9716 0.7813 0.7813 0.4771 0.2691 0.2691 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1190.89478629
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525030.39037548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.42811243
PAW double counting = 62172.34569586 -60554.94037788
entropy T*S EENTRO = -0.00658255
eigenvalues EBANDS = -2895.76834924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.60196114 eV
energy without entropy = -372.59537859 energy(sigma->0) = -372.59976696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) :-0.2451340E+01 (-0.2124605E+00)
number of electron 674.0000010 magnetization 58.1292874
augmentation part 200.8504962 magnetization 42.4759587
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.133093 electrons x Angstroem
Tr[quadrupol] -14414.951797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction 1.213185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13182E+01 rms(broyden)= 0.13181E+01
rms(prec ) = 0.13740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
2.0249 0.8416 0.8416 0.6900 0.2984 0.2984 0.1068 0.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1191.04639165
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525032.80147344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.92185233
PAW double counting = 61961.63938555 -60341.43101235
entropy T*S EENTRO = -0.00220856
eigenvalues EBANDS = -2896.26136546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.05330084 eV
energy without entropy = -375.05109228 energy(sigma->0) = -375.05256465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) :-0.2495446E+01 (-0.9334121E-01)
number of electron 674.0000010 magnetization 55.9001365
augmentation part 200.6948497 magnetization 40.4269488
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.187495 electrons x Angstroem
Tr[quadrupol] -14415.661466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000904 eV
added-field ion interaction 2.703590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10954E+01 rms(broyden)= 0.10954E+01
rms(prec ) = 0.11224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
2.1091 1.0196 1.0196 0.7750 0.4420 0.1068 0.2841 0.2841 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1192.53634816
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525065.12217433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.81898675
PAW double counting = 62021.98221395 -60401.88932443
entropy T*S EENTRO = -0.00276306
eigenvalues EBANDS = -2865.70716372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.54874724 eV
energy without entropy = -377.54598419 energy(sigma->0) = -377.54782623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.4556446E+01 (-0.9412065E-01)
number of electron 674.0000010 magnetization 52.9882658
augmentation part 200.4577025 magnetization 37.6841537
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.288733 electrons x Angstroem
Tr[quadrupol] -14417.012137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002144 eV
added-field ion interaction 7.226386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10679E+01 rms(broyden)= 0.10678E+01
rms(prec ) = 0.11281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
2.1090 1.1060 1.1060 0.8516 0.7004 0.1068 0.2855 0.2855 0.3055 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1197.05790439
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525117.94677687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.62170592
PAW double counting = 62080.69279452 -60460.72445024
entropy T*S EENTRO = -0.00695221
eigenvalues EBANDS = -2818.63454852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10519356 eV
energy without entropy = -382.09824136 energy(sigma->0) = -382.10287616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.3909947E+01 (-0.1087627E+00)
number of electron 674.0000010 magnetization 50.4320676
augmentation part 200.2255548 magnetization 35.8404344
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.373704 electrons x Angstroem
Tr[quadrupol] -14417.866333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003591 eV
added-field ion interaction 10.344153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89621E+00 rms(broyden)= 0.89619E+00
rms(prec ) = 0.96417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
1.9286 1.3901 0.9613 0.9613 0.7636 0.4601 0.1068 0.2990 0.2990 0.2664
0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.17422409
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525155.99219593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51687727
PAW double counting = 61987.70444849 -60366.74170726
entropy T*S EENTRO = -0.00056626
eigenvalues EBANDS = -2786.51135057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.01514073 eV
energy without entropy = -386.01457447 energy(sigma->0) = -386.01495198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10821
total energy-change (2. order) :-0.2899574E+01 (-0.9250323E-01)
number of electron 674.0000010 magnetization 47.3339444
augmentation part 200.1055642 magnetization 33.0594067
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.337933 electrons x Angstroem
Tr[quadrupol] -14418.070074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002937 eV
added-field ion interaction 10.250246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72967E+00 rms(broyden)= 0.72965E+00
rms(prec ) = 0.75509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7448
2.0855 2.0855 0.8176 0.8176 0.8131 0.8131 0.1068 0.3410 0.2932 0.2932
0.2581 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.08097208
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525167.79185469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.83429885
PAW double counting = 61844.98377588 -60222.97809394
entropy T*S EENTRO = -0.00344348
eigenvalues EBANDS = -2776.87549871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91471457 eV
energy without entropy = -388.91127110 energy(sigma->0) = -388.91356675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11561
total energy-change (2. order) :-0.4314576E+01 (-0.1216697E+00)
number of electron 674.0000010 magnetization 43.9316428
augmentation part 200.0510359 magnetization 30.5243452
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.278842 electrons x Angstroem
Tr[quadrupol] -14418.052572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001999 eV
added-field ion interaction 6.978843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78673E+00 rms(broyden)= 0.78671E+00
rms(prec ) = 0.82549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
2.3521 2.3521 0.9162 0.9162 0.8179 0.8179 0.4281 0.1068 0.2946 0.2946
0.2827 0.2178 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.81050583
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525169.39686525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.17616762
PAW double counting = 61723.10213870 -60100.26519720
entropy T*S EENTRO = -0.00262780
eigenvalues EBANDS = -2774.48854180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.22929045 eV
energy without entropy = -393.22666265 energy(sigma->0) = -393.22841452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11697
total energy-change (2. order) :-0.3978449E+01 (-0.1229511E+00)
number of electron 674.0000010 magnetization 41.2240236
augmentation part 200.0527277 magnetization 28.8947205
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.244682 electrons x Angstroem
Tr[quadrupol] -14417.994797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001540 eV
added-field ion interaction 4.826048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64681E+00 rms(broyden)= 0.64680E+00
rms(prec ) = 0.69377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7922
2.5692 2.4457 1.0524 1.0524 0.8100 0.8100 0.5727 0.4022 0.1068 0.2903
0.2903 0.2698 0.2119 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1194.65817085
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525168.39666704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.54279650
PAW double counting = 61672.29947283 -60049.19796851
entropy T*S EENTRO = -0.01355483
eigenvalues EBANDS = -2774.93511870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.20773945 eV
energy without entropy = -397.19418462 energy(sigma->0) = -397.20322117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11423
total energy-change (2. order) :-0.3270922E+01 (-0.8628476E-01)
number of electron 674.0000010 magnetization 37.0202206
augmentation part 200.0033786 magnetization 25.8779993
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.263669 electrons x Angstroem
Tr[quadrupol] -14418.025507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001788 eV
added-field ion interaction 4.501260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58586E+00 rms(broyden)= 0.58585E+00
rms(prec ) = 0.61371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8141
3.0830 2.2966 1.2228 1.2228 0.7912 0.7912 0.5515 0.5515 0.1068 0.2955
0.2955 0.3171 0.2699 0.2135 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1194.33313461
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525166.19307588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.20015884
PAW double counting = 61668.14466629 -60045.02514435
entropy T*S EENTRO = -0.01521001
eigenvalues EBANDS = -2777.75832052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.47866159 eV
energy without entropy = -400.46345158 energy(sigma->0) = -400.47359158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12394
total energy-change (2. order) :-0.3982013E+01 (-0.1411296E+00)
number of electron 674.0000010 magnetization 32.2981269
augmentation part 199.9763086 magnetization 22.8079753
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.274231 electrons x Angstroem
Tr[quadrupol] -14417.952082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001934 eV
added-field ion interaction 3.226991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57196E+00 rms(broyden)= 0.57195E+00
rms(prec ) = 0.59871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8579
3.7418 2.2911 1.3956 1.3956 0.8052 0.8052 0.6335 0.6335 0.1068 0.3721
0.2951 0.2951 0.2774 0.2632 0.2123 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1193.05871950
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525154.76502519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.15738510
PAW double counting = 61646.82686714 -60023.83573185
entropy T*S EENTRO = -0.00686858
eigenvalues EBANDS = -2788.73115040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46067484 eV
energy without entropy = -404.45380626 energy(sigma->0) = -404.45838531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12316
total energy-change (2. order) :-0.3178588E+01 (-0.1189511E+00)
number of electron 674.0000010 magnetization 27.1774245
augmentation part 199.9450997 magnetization 19.6755889
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.290054 electrons x Angstroem
Tr[quadrupol] -14417.559996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002163 eV
added-field ion interaction -0.433076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52433E+00 rms(broyden)= 0.52431E+00
rms(prec ) = 0.55334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9327
4.9784 2.2993 1.5553 1.5553 0.8405 0.8405 0.6805 0.6805 0.4907 0.1068
0.3516 0.2913 0.2913 0.2745 0.2106 0.2106 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.39842314
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525137.34699085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.52466174
PAW double counting = 61618.06118996 -59995.30934794
entropy T*S EENTRO = -0.01442949
eigenvalues EBANDS = -2802.78789836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.63926236 eV
energy without entropy = -407.62483287 energy(sigma->0) = -407.63445253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12221
total energy-change (2. order) :-0.2866204E+01 (-0.9899984E-01)
number of electron 674.0000010 magnetization 22.9533481
augmentation part 199.9585607 magnetization 17.7525480
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.275041 electrons x Angstroem
Tr[quadrupol] -14417.680049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001945 eV
added-field ion interaction 6.883717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56508E+00 rms(broyden)= 0.56506E+00
rms(prec ) = 0.60928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9520
5.7496 2.3194 1.6199 1.6199 0.8625 0.8625 0.6922 0.6922 0.5543 0.1068
0.3663 0.2880 0.2880 0.2849 0.2346 0.2148 0.2005 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.71543386
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525113.80868360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02230790
PAW double counting = 61577.58043562 -59955.07649089
entropy T*S EENTRO = -0.01625103
eigenvalues EBANDS = -2833.75734748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50546618 eV
energy without entropy = -410.48921514 energy(sigma->0) = -410.50004916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.1466726E+01 (-0.4693760E-01)
number of electron 674.0000010 magnetization 20.6662992
augmentation part 199.9707193 magnetization 17.0874820
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.269741 electrons x Angstroem
Tr[quadrupol] -14417.616337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001871 eV
added-field ion interaction 10.327954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51202E+00 rms(broyden)= 0.51201E+00
rms(prec ) = 0.54760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9333
5.9614 2.3324 1.6437 1.6437 0.8786 0.8786 0.6814 0.6814 0.5508 0.1068
0.3575 0.2778 0.2778 0.2888 0.2888 0.2803 0.2114 0.2058 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.15974520
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525092.59092245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70109612
PAW double counting = 61536.96977056 -59914.51923791
entropy T*S EENTRO = -0.00377139
eigenvalues EBANDS = -2858.52400151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97219194 eV
energy without entropy = -411.96842055 energy(sigma->0) = -411.97093481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.4710524E+00 (-0.1149132E-01)
number of electron 674.0000010 magnetization 15.7964645
augmentation part 199.9779290 magnetization 12.9054974
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.269196 electrons x Angstroem
Tr[quadrupol] -14417.529402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001863 eV
added-field ion interaction 12.448891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45029E+00 rms(broyden)= 0.45029E+00
rms(prec ) = 0.48045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
9.1887 2.2517 1.7666 1.7666 1.0518 1.0518 0.7867 0.7867 0.6494 0.6494
0.4554 0.1068 0.3455 0.2919 0.2919 0.2763 0.2494 0.2126 0.2032 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.28069003
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525079.11992605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23842310
PAW double counting = 61520.98342128 -59898.57118260
entropy T*S EENTRO = 0.00521388
eigenvalues EBANDS = -2874.09501345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44324438 eV
energy without entropy = -412.44845827 energy(sigma->0) = -412.44498234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11927
total energy-change (2. order) :-0.1001476E+01 (-0.3263963E-01)
number of electron 674.0000010 magnetization 12.8725811
augmentation part 199.9941350 magnetization 10.9512991
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.292948 electrons x Angstroem
Tr[quadrupol] -14416.955857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002207 eV
added-field ion interaction 12.770384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42004E+00 rms(broyden)= 0.42003E+00
rms(prec ) = 0.45519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
13.2683 2.1129 1.7966 1.7966 1.1145 1.1145 0.8032 0.8032 0.7748 0.5581
0.5581 0.1068 0.3689 0.2908 0.2908 0.3087 0.2634 0.2362 0.2120 0.2033
0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.60183972
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525051.57076976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21963747
PAW double counting = 61507.19341449 -59885.07957809
entropy T*S EENTRO = 0.00870286
eigenvalues EBANDS = -2901.65309609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44471995 eV
energy without entropy = -413.45342281 energy(sigma->0) = -413.44762090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10996
total energy-change (2. order) :-0.3962001E+00 (-0.1132384E-01)
number of electron 674.0000010 magnetization 12.0306488
augmentation part 200.0119695 magnetization 10.6927922
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.308920 electrons x Angstroem
Tr[quadrupol] -14416.542485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002454 eV
added-field ion interaction 12.647375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41147E+00 rms(broyden)= 0.41146E+00
rms(prec ) = 0.44266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
15.2485 2.0618 1.8305 1.8305 1.1749 1.1749 0.8103 0.8103 0.7575 0.6314
0.6314 0.3959 0.1068 0.3376 0.2919 0.2919 0.2661 0.2536 0.2124 0.2033
0.1890 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.47858308
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525033.22580671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72930670
PAW double counting = 61515.42645767 -59893.61421694
entropy T*S EENTRO = 0.00830585
eigenvalues EBANDS = -2919.47867909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84092000 eV
energy without entropy = -413.84922585 energy(sigma->0) = -413.84368862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10315
total energy-change (2. order) :-0.2023769E+00 (-0.5506086E-02)
number of electron 674.0000010 magnetization 10.1442252
augmentation part 200.0235757 magnetization 8.8339215
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.318179 electrons x Angstroem
Tr[quadrupol] -14416.276994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002603 eV
added-field ion interaction 13.026444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30733E+00 rms(broyden)= 0.30733E+00
rms(prec ) = 0.32373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
17.4100 2.0029 2.0029 2.0074 1.2628 1.2628 0.8350 0.8350 0.7540 0.7540
0.5954 0.5306 0.1068 0.3856 0.2923 0.2923 0.3151 0.2713 0.2465 0.2125
0.2034 0.1820 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.85750326
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -525021.35206508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43221470
PAW double counting = 61537.36852031 -59915.76259841
entropy T*S EENTRO = 0.00713152
eigenvalues EBANDS = -2931.42913259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04329685 eV
energy without entropy = -414.05042837 energy(sigma->0) = -414.04567403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10477
total energy-change (2. order) :-0.4690541E+00 (-0.5940047E-02)
number of electron 674.0000010 magnetization 7.0269729
augmentation part 200.0453160 magnetization 5.9852142
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.343437 electrons x Angstroem
Tr[quadrupol] -14415.543590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003033 eV
added-field ion interaction 14.060491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24476E+00 rms(broyden)= 0.24476E+00
rms(prec ) = 0.25951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
20.8375 2.1604 2.1604 1.8320 1.4412 1.4412 0.8469 0.8469 0.8467 0.8467
0.6178 0.6178 0.4055 0.1068 0.3468 0.2915 0.2915 0.2993 0.2651 0.2450
0.2123 0.2034 0.1813 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1203.89112052
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524988.92510320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73521336
PAW double counting = 61577.41900346 -59956.29676412
entropy T*S EENTRO = 0.00674901
eigenvalues EBANDS = -2964.17769938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51235090 eV
energy without entropy = -414.51909992 energy(sigma->0) = -414.51460058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11014
total energy-change (2. order) :-0.5862077E+00 (-0.7092292E-02)
number of electron 674.0000010 magnetization 5.6868492
augmentation part 200.1122032 magnetization 5.1688524
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.449555 electrons x Angstroem
Tr[quadrupol] -14413.345284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005197 eV
added-field ion interaction -1.863489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22202E+00 rms(broyden)= 0.22201E+00
rms(prec ) = 0.23502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
22.2608 2.2635 2.2635 1.6239 1.5570 1.5570 0.8448 0.8448 0.8810 0.8810
0.6324 0.6324 0.4424 0.1068 0.3701 0.3179 0.2915 0.2915 0.2669 0.2496
0.2252 0.2122 0.2036 0.1810 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1187.96497621
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524941.94467520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83503817
PAW double counting = 61615.45827101 -59994.96246363
entropy T*S EENTRO = 0.00896913
eigenvalues EBANDS = -2994.29380374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09855861 eV
energy without entropy = -415.10752774 energy(sigma->0) = -415.10154832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10415
total energy-change (2. order) :-0.1490441E+00 (-0.2831848E-02)
number of electron 674.0000010 magnetization 4.9791647
augmentation part 200.1424480 magnetization 4.6455857
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.397471 electrons x Angstroem
Tr[quadrupol] -14413.298403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004062 eV
added-field ion interaction 5.731354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18047E+00 rms(broyden)= 0.18047E+00
rms(prec ) = 0.19059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
23.0878 2.3279 2.3279 1.6894 1.6894 1.4006 0.9230 0.9230 0.8371 0.8371
0.6456 0.6456 0.5736 0.1068 0.3852 0.3509 0.2921 0.2921 0.2959 0.2684
0.2454 0.2124 0.2035 0.1834 0.1800 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1195.56095374
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524920.04944065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53069227
PAW double counting = 61631.82405977 -60011.60474321
entropy T*S EENTRO = 0.00518692
eigenvalues EBANDS = -3023.34944100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24760273 eV
energy without entropy = -415.25278965 energy(sigma->0) = -415.24933171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.2127308E+00 (-0.1808385E-02)
number of electron 674.0000010 magnetization 4.3476787
augmentation part 200.1559100 magnetization 4.1253749
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.376477 electrons x Angstroem
Tr[quadrupol] -14413.151007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003645 eV
added-field ion interaction 8.423984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14566E+00 rms(broyden)= 0.14566E+00
rms(prec ) = 0.15304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
23.6005 2.4190 2.4190 1.7722 1.7722 1.0766 1.0122 1.0122 0.8323 0.8323
0.7332 0.7332 0.6945 0.4344 0.1068 0.3840 0.2920 0.2920 0.3188 0.2783
0.2636 0.2440 0.2123 0.2034 0.1813 0.1741 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1198.25400137
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524907.46332146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27273038
PAW double counting = 61629.08549278 -60008.84643037
entropy T*S EENTRO = 0.00710276
eigenvalues EBANDS = -3038.60503841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46033352 eV
energy without entropy = -415.46743627 energy(sigma->0) = -415.46270110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.2238792E+00 (-0.2825825E-02)
number of electron 674.0000010 magnetization 2.7775940
augmentation part 200.1579827 magnetization 2.6087973
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.378535 electrons x Angstroem
Tr[quadrupol] -14412.819297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003685 eV
added-field ion interaction 9.473965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12558E+00 rms(broyden)= 0.12558E+00
rms(prec ) = 0.13265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
24.4931 2.6794 2.6794 1.7497 1.7497 1.3608 1.3608 0.8378 0.8378 0.8892
0.8892 0.7403 0.5982 0.5982 0.1068 0.3803 0.3803 0.2921 0.2921 0.3094
0.2735 0.2519 0.2428 0.2123 0.2034 0.1812 0.1741 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1199.30394240
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524893.87348794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06655533
PAW double counting = 61612.77229733 -59992.25638838
entropy T*S EENTRO = 0.00623396
eigenvalues EBANDS = -3053.53849490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68421276 eV
energy without entropy = -415.69044672 energy(sigma->0) = -415.68629074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12038
total energy-change (2. order) :-0.2632938E+00 (-0.5513143E-02)
number of electron 674.0000010 magnetization 1.2887507
augmentation part 200.1490294 magnetization 1.3012251
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.387513 electrons x Angstroem
Tr[quadrupol] -14412.048507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003861 eV
added-field ion interaction 9.698654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13596E+00 rms(broyden)= 0.13595E+00
rms(prec ) = 0.15859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6341
25.3307 3.9758 2.1368 1.8099 1.8099 1.5030 1.5030 0.8392 0.8392 0.8923
0.8923 0.7505 0.6044 0.6044 0.4678 0.1068 0.3795 0.3471 0.2919 0.2919
0.3120 0.2701 0.2497 0.2431 0.2123 0.2034 0.1812 0.1741 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1199.52845495
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524868.18804529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78496280
PAW double counting = 61605.32101627 -59984.61357624
entropy T*S EENTRO = 0.00678770
eigenvalues EBANDS = -3079.62223616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94750653 eV
energy without entropy = -415.95429423 energy(sigma->0) = -415.94976909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.1696754E+00 (-0.4175898E-02)
number of electron 674.0000010 magnetization 0.4268261
augmentation part 200.1528131 magnetization 0.6302535
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.378796 electrons x Angstroem
Tr[quadrupol] -14411.300213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003690 eV
added-field ion interaction 7.471286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13125E+00 rms(broyden)= 0.13125E+00
rms(prec ) = 0.14506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
25.9004 4.8141 1.9621 1.9621 1.9147 1.5525 1.5525 0.9209 0.9209 0.8364
0.8364 0.7129 0.6369 0.6369 0.5828 0.1068 0.3768 0.3768 0.2920 0.2920
0.3138 0.2715 0.2496 0.2467 0.2123 0.2034 0.2200 0.1812 0.1741 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1197.30125843
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524847.30421962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57076316
PAW double counting = 61603.88947551 -59983.14454747
entropy T*S EENTRO = 0.00611623
eigenvalues EBANDS = -3098.27115763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11718195 eV
energy without entropy = -416.12329817 energy(sigma->0) = -416.11922069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11457
total energy-change (2. order) :-0.1223727E+00 (-0.2813274E-02)
number of electron 674.0000010 magnetization 0.0508579
augmentation part 200.1541205 magnetization 0.3397358
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.361564 electrons x Angstroem
Tr[quadrupol] -14410.845903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003362 eV
added-field ion interaction 6.172498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10785E+00 rms(broyden)= 0.10785E+00
rms(prec ) = 0.11381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6484
26.1531 5.5196 2.1505 2.1505 1.6582 1.6020 1.6020 0.9820 0.9820 0.8324
0.8324 0.7309 0.7309 0.5847 0.5847 0.3961 0.3961 0.1068 0.3376 0.2920
0.2920 0.3075 0.2718 0.2521 0.2436 0.2123 0.2034 0.1812 0.1648 0.1736
0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.00279824
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524835.35971205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43625192
PAW double counting = 61599.62352194 -59978.79311553
entropy T*S EENTRO = 0.00721064
eigenvalues EBANDS = -3108.99163919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23955460 eV
energy without entropy = -416.24676524 energy(sigma->0) = -416.24195815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.1416183E+00 (-0.2345400E-02)
number of electron 674.0000010 magnetization 0.1554332
augmentation part 200.1493506 magnetization 0.4424568
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.341545 electrons x Angstroem
Tr[quadrupol] -14410.474941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003000 eV
added-field ion interaction 4.019112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71734E-01 rms(broyden)= 0.71731E-01
rms(prec ) = 0.73135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
26.1482 6.0885 2.3395 2.3395 1.6179 1.6179 1.4983 1.0654 1.0654 0.8327
0.8327 0.7505 0.7505 0.6061 0.5255 0.5255 0.3959 0.3959 0.1068 0.2920
0.2920 0.3200 0.2964 0.2695 0.2486 0.2422 0.2123 0.2034 0.1812 0.1741
0.1642 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1193.84977406
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524829.22704920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31688935
PAW double counting = 61594.05927194 -59973.08327785
entropy T*S EENTRO = 0.00701364
eigenvalues EBANDS = -3113.13892428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38117290 eV
energy without entropy = -416.38818653 energy(sigma->0) = -416.38351078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11077
total energy-change (2. order) :-0.9922314E-01 (-0.9848325E-03)
number of electron 674.0000010 magnetization 0.2320117
augmentation part 200.1407559 magnetization 0.4317483
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.346223 electrons x Angstroem
Tr[quadrupol] -14411.007251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003082 eV
added-field ion interaction 14.174567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58999E-01 rms(broyden)= 0.58997E-01
rms(prec ) = 0.62177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
26.2675 7.0769 2.4811 2.4811 1.6102 1.6102 1.4310 1.1842 1.1842 0.8360
0.8360 0.8286 0.8286 0.5595 0.5595 0.5595 0.5595 0.4048 0.1068 0.3524
0.2919 0.2919 0.3116 0.2718 0.2689 0.2460 0.2437 0.2123 0.2034 0.1812
0.1741 0.1659 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1204.00514693
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524828.76438055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25694205
PAW double counting = 61591.30621618 -59970.21745025
entropy T*S EENTRO = 0.00726069
eigenvalues EBANDS = -3123.90926053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48039604 eV
energy without entropy = -416.48765673 energy(sigma->0) = -416.48281627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11151
total energy-change (2. order) :-0.9289997E-01 (-0.6956271E-03)
number of electron 674.0000010 magnetization 0.1385406
augmentation part 200.1342895 magnetization 0.2560705
DIPCOR: dipole corrections for dipol
direction 3 min pos 286,
dipolmoment 0.000000 0.000000 0.351011 electrons x Angstroem
Tr[quadrupol] -14411.176905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003168 eV
added-field ion interaction 19.025178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46715E-01 rms(broyden)= 0.46714E-01
rms(prec ) = 0.50359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
26.7036 8.8791 2.5841 2.5841 1.6421 1.5691 1.5691 1.4256 0.9729 0.9729
0.8348 0.8348 0.9574 0.6247 0.6247 0.5913 0.5913 0.1068 0.4008 0.3863
0.3327 0.2920 0.2920 0.3091 0.2718 0.2578 0.2439 0.2433 0.2123 0.2034
0.1812 0.1741 0.1659 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1208.85567219
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524828.37119722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18237586
PAW double counting = 61595.86475051 -59974.79078140
entropy T*S EENTRO = 0.00678752
eigenvalues EBANDS = -3129.15603291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57329601 eV
energy without entropy = -416.58008353 energy(sigma->0) = -416.57555852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11444
total energy-change (2. order) :-0.9758258E-01 (-0.7220854E-03)
number of electron 674.0000010 magnetization 0.0911651
augmentation part 200.1368150 magnetization 0.1572392
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.343631 electrons x Angstroem
Tr[quadrupol] -14411.088183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003036 eV
added-field ion interaction 19.536520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24861E-01 rms(broyden)= 0.24859E-01
rms(prec ) = 0.26144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7338
26.9747 10.0562 2.6678 2.6678 2.0040 1.6027 1.6027 1.2799 1.0487 1.0487
0.8342 0.8342 0.7848 0.7156 0.7156 0.5640 0.5419 0.5419 0.1068 0.3931
0.3732 0.2920 0.2920 0.3213 0.3095 0.2710 0.2547 0.2427 0.2427 0.2123
0.2034 0.1812 0.1741 0.1659 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1209.36714550
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524826.35216910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08225035
PAW double counting = 61602.32189325 -59981.35359188
entropy T*S EENTRO = 0.00709490
eigenvalues EBANDS = -3131.57863105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67087859 eV
energy without entropy = -416.67797350 energy(sigma->0) = -416.67324356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10796
total energy-change (2. order) :-0.6274459E-01 (-0.2022571E-03)
number of electron 674.0000010 magnetization 0.0302284
augmentation part 200.1388145 magnetization 0.0781354
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.340955 electrons x Angstroem
Tr[quadrupol] -14411.051588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002989 eV
added-field ion interaction 19.384383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19757E-01 rms(broyden)= 0.19756E-01
rms(prec ) = 0.20665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7482
27.2437 10.9436 2.7641 2.7641 2.1387 1.6449 1.6449 1.2522 1.1189 1.1189
0.8344 0.8344 0.8113 0.8113 0.7033 0.6231 0.5671 0.5671 0.3961 0.3961
0.1068 0.3470 0.2920 0.2920 0.3163 0.2951 0.2713 0.2533 0.2439 0.2405
0.2123 0.2034 0.1812 0.1741 0.1659 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1209.21505568
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524826.00553677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02011821
PAW double counting = 61604.22759765 -59983.31900694
entropy T*S EENTRO = 0.00684388
eigenvalues EBANDS = -3131.71382433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73362318 eV
energy without entropy = -416.74046705 energy(sigma->0) = -416.73590447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) :-0.7321571E-01 (-0.1722173E-03)
number of electron 674.0000010 magnetization -0.0175996
augmentation part 200.1406769 magnetization 0.0199990
DIPCOR: dipole corrections for dipol
direction 3 min pos 286,
dipolmoment 0.000000 0.000000 0.335816 electrons x Angstroem
Tr[quadrupol] -14410.994927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002900 eV
added-field ion interaction 18.201615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14992E-01 rms(broyden)= 0.14991E-01
rms(prec ) = 0.15935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
27.5010 11.6941 2.8100 2.8100 2.2086 1.6983 1.6983 1.2504 1.2155 1.2155
0.8344 0.8344 0.8845 0.8845 0.7751 0.5843 0.5843 0.5827 0.5105 0.1068
0.3934 0.3830 0.3302 0.2920 0.2920 0.3072 0.2737 0.2700 0.2528 0.2424
0.2411 0.2123 0.2034 0.1812 0.1741 0.1659 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1208.03237719
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524826.32649339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94902849
PAW double counting = 61605.40565711 -59984.55714049
entropy T*S EENTRO = 0.00707568
eigenvalues EBANDS = -3130.15247292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80683889 eV
energy without entropy = -416.81391456 energy(sigma->0) = -416.80919744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10970
total energy-change (2. order) :-0.7201532E-01 (-0.1108162E-03)
number of electron 674.0000010 magnetization -0.0012332
augmentation part 200.1405602 magnetization 0.0321104
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 0.329240 electrons x Angstroem
Tr[quadrupol] -14410.954039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002787 eV
added-field ion interaction 16.971975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13028E-01 rms(broyden)= 0.13028E-01
rms(prec ) = 0.13679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7426
27.5651 12.0671 2.6463 2.6463 2.3455 1.6095 1.6095 1.5184 1.5184 1.0315
0.9714 0.9714 0.8343 0.8343 0.8222 0.6008 0.6008 0.5757 0.5757 0.1068
0.4112 0.4112 0.3605 0.2920 0.2920 0.3239 0.3099 0.2716 0.2123 0.2034
0.2620 0.2513 0.2425 0.2400 0.1812 0.1741 0.1659 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1206.80284988
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524827.22372935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88311106
PAW double counting = 61605.60868910 -59984.79479121
entropy T*S EENTRO = 0.00688401
eigenvalues EBANDS = -3127.99699714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87885420 eV
energy without entropy = -416.88573821 energy(sigma->0) = -416.88114887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.3039945E-01 (-0.3112597E-04)
number of electron 674.0000010 magnetization -0.0091980
augmentation part 200.1391186 magnetization 0.0135798
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.322943 electrons x Angstroem
Tr[quadrupol] -14410.925534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002682 eV
added-field ion interaction 15.790930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80246E-02 rms(broyden)= 0.80242E-02
rms(prec ) = 0.87348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7479
27.6788 12.4092 3.2167 2.4761 2.4761 1.9327 1.5763 1.5763 1.5217 1.0503
1.0503 0.8342 0.8342 0.9051 0.7720 0.7720 0.5722 0.5722 0.5679 0.5679
0.1068 0.4092 0.3725 0.3521 0.2920 0.2920 0.3098 0.3098 0.2714 0.2123
0.2034 0.2591 0.2501 0.2403 0.2419 0.1812 0.1741 0.1659 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1205.62191018
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524828.46114430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86267343
PAW double counting = 61604.46051083 -59983.64240914
entropy T*S EENTRO = 0.00698806
eigenvalues EBANDS = -3125.59291215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90925365 eV
energy without entropy = -416.91624171 energy(sigma->0) = -416.91158301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.2028550E-01 (-0.3778991E-04)
number of electron 674.0000010 magnetization -0.0166031
augmentation part 200.1383737 magnetization 0.0009351
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.316907 electrons x Angstroem
Tr[quadrupol] -14410.894460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002583 eV
added-field ion interaction 14.655289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78460E-02 rms(broyden)= 0.78458E-02
rms(prec ) = 0.89670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7373
27.7413 12.5152 3.5981 2.4336 2.4336 2.0131 1.5896 1.5896 1.6016 1.1029
1.1029 0.8341 0.8341 0.8902 0.8199 0.8199 0.6051 0.6051 0.5590 0.5590
0.4649 0.1068 0.3914 0.3862 0.3349 0.2920 0.2920 0.3110 0.3022 0.2715
0.2123 0.2034 0.2575 0.2499 0.2401 0.2418 0.1812 0.1741 0.1659 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1204.48636918
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524829.34117047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84737755
PAW double counting = 61603.50726942 -59982.69126839
entropy T*S EENTRO = 0.00695319
eigenvalues EBANDS = -3123.58019908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92953916 eV
energy without entropy = -416.93649235 energy(sigma->0) = -416.93185689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.4268975E-02 (-0.1343460E-04)
number of electron 674.0000010 magnetization -0.0244569
augmentation part 200.1382608 magnetization -0.0091910
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.314122 electrons x Angstroem
Tr[quadrupol] -14410.907521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002537 eV
added-field ion interaction 14.526526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55215E-02 rms(broyden)= 0.55213E-02
rms(prec ) = 0.61083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7269
27.7867 12.5677 3.8409 2.4056 2.4056 2.1568 1.6903 1.5988 1.5988 1.1867
1.1867 0.8342 0.8342 0.8971 0.8971 0.7872 0.7016 0.6231 0.5714 0.5714
0.5368 0.1068 0.4028 0.3853 0.3594 0.2920 0.2920 0.3277 0.3073 0.2916
0.2714 0.2123 0.2034 0.2567 0.2498 0.2402 0.2416 0.1812 0.1741 0.1659
0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1204.35765097
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524829.89209946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84650275
PAW double counting = 61602.40134085 -59981.57725468
entropy T*S EENTRO = 0.00694673
eigenvalues EBANDS = -3122.91202473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93380813 eV
energy without entropy = -416.94075487 energy(sigma->0) = -416.93612371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9350
total energy-change (2. order) :-0.1151116E-02 (-0.8900883E-05)
number of electron 674.0000010 magnetization -0.0104626
augmentation part 200.1379665 magnetization 0.0045490
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.310238 electrons x Angstroem
Tr[quadrupol] -14410.873248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002475 eV
added-field ion interaction 13.524105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49919E-02 rms(broyden)= 0.49917E-02
rms(prec ) = 0.58013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
27.7701 12.6264 4.1278 2.4509 2.4509 2.0130 2.0130 1.5767 1.5767 1.2032
1.2032 0.9636 0.9636 0.8343 0.8343 0.7723 0.7723 0.5832 0.5832 0.5936
0.4908 0.4908 0.1068 0.4009 0.3736 0.3515 0.2920 0.2920 0.3119 0.3119
0.2834 0.2720 0.2123 0.2034 0.2570 0.2494 0.2401 0.2417 0.1812 0.1741
0.1659 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1203.35529258
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524830.33947640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84761686
PAW double counting = 61601.47742349 -59980.64266801
entropy T*S EENTRO = 0.00694140
eigenvalues EBANDS = -3121.47521861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93495925 eV
energy without entropy = -416.94190065 energy(sigma->0) = -416.93727305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9710
total energy-change (2. order) :-0.3706384E-03 (-0.8143210E-05)
number of electron 674.0000010 magnetization 0.0071784
augmentation part 200.1366434 magnetization 0.0174722
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.290824 electrons x Angstroem
Tr[quadrupol] -14410.212389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002175 eV
added-field ion interaction 1.108367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14555E-01 rms(broyden)= 0.14554E-01
rms(prec ) = 0.20017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
27.7505 12.6907 4.4142 2.4829 2.4829 2.0516 2.0516 1.5967 1.5967 1.1792
1.1792 1.0035 1.0035 0.8343 0.8343 0.7735 0.7735 0.6240 0.5982 0.5982
0.4683 0.4683 0.4374 0.1068 0.3660 0.3660 0.2920 0.2920 0.3127 0.3127
0.2760 0.2760 0.2034 0.2123 0.2523 0.2523 0.2427 0.2382 0.1812 0.1741
0.1659 0.1636 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1190.93985417
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524830.89749294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85086736
PAW double counting = 61600.97305390 -59980.12815488
entropy T*S EENTRO = 0.00685794
eigenvalues EBANDS = -3108.51544486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93532989 eV
energy without entropy = -416.94218782 energy(sigma->0) = -416.93761587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7535
total energy-change (2. order) : 0.3652335E-03 (-0.2316550E-05)
number of electron 674.0000010 magnetization 0.0092093
augmentation part 200.1360661 magnetization 0.0140882
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.283776 electrons x Angstroem
Tr[quadrupol] -14409.866763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002071 eV
added-field ion interaction -4.939326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12196E-01 rms(broyden)= 0.12196E-01
rms(prec ) = 0.17169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6775
27.7754 12.7054 4.6035 2.4677 2.4677 2.1532 2.1532 1.6014 1.6014 1.1128
1.1128 1.0620 1.0620 0.8344 0.8344 0.7957 0.7957 0.5813 0.5813 0.5942
0.5942 0.4489 0.4489 0.1068 0.3913 0.3913 0.3728 0.3360 0.2920 0.2920
0.2968 0.2968 0.2034 0.2123 0.2841 0.2713 0.2602 0.2487 0.2402 0.2419
0.1812 0.1741 0.1659 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1184.89226507
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.24563759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85454504
PAW double counting = 61600.49290641 -59979.63796252
entropy T*S EENTRO = 0.00686720
eigenvalues EBANDS = -3102.13307771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93496465 eV
energy without entropy = -416.94183185 energy(sigma->0) = -416.93725372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6757
total energy-change (2. order) :-0.1988613E-03 (-0.1454839E-05)
number of electron 674.0000010 magnetization -0.0073056
augmentation part 200.1362021 magnetization -0.0036243
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.284483 electrons x Angstroem
Tr[quadrupol] -14409.729712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002081 eV
added-field ion interaction -7.215069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56626E-02 rms(broyden)= 0.56619E-02
rms(prec ) = 0.78845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
27.7671 12.6563 4.4183 2.3533 2.2040 2.2040 1.4991 1.4991 1.2297 1.2297
0.8919 0.7865 0.7865 0.6632 0.5907 0.5907 0.5556 0.4749 0.4749 0.0712
0.4529 0.3956 0.3956 0.3624 0.3337 0.2995 0.2995 0.3065 0.1649 0.1658
0.1742 0.1814 0.2040 0.2108 0.2783 0.2615 0.2568 0.2499 0.2403 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1182.61651170
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.34606998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85543224
PAW double counting = 61600.39631355 -59979.53799073
entropy T*S EENTRO = 0.00691035
eigenvalues EBANDS = -3099.76140009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93516351 eV
energy without entropy = -416.94207386 energy(sigma->0) = -416.93746696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7162
total energy-change (2. order) :-0.1418095E-02 (-0.2004012E-05)
number of electron 674.0000010 magnetization 0.0039308
augmentation part 200.1369582 magnetization 0.0120186
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.285436 electrons x Angstroem
Tr[quadrupol] -14409.631111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002095 eV
added-field ion interaction -8.753249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44106E-02 rms(broyden)= 0.44103E-02
rms(prec ) = 0.57592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
27.7645 12.6590 4.6968 2.2834 2.2834 2.1985 1.5170 1.5170 1.2335 1.2335
0.8958 0.8958 0.6548 0.6548 0.6903 0.6903 0.6038 0.6038 0.5798 0.0638
0.4450 0.4348 0.3921 0.3921 0.3377 0.3377 0.1650 0.1658 0.1742 0.1814
0.2039 0.2110 0.3111 0.3044 0.2766 0.2766 0.2604 0.2568 0.2507 0.2413
0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1181.07831852
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.03854496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85042558
PAW double counting = 61601.22591769 -59980.38021460
entropy T*S EENTRO = 0.00692376
eigenvalues EBANDS = -3098.51453704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93658161 eV
energy without entropy = -416.94350536 energy(sigma->0) = -416.93888953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10682
total energy-change (2. order) :-0.9331395E-03 (-0.1319672E-04)
number of electron 674.0000010 magnetization 0.0091294
augmentation part 200.1373048 magnetization 0.0136009
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.302888 electrons x Angstroem
Tr[quadrupol] -14410.272787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002359 eV
added-field ion interaction 1.957636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15469E-01 rms(broyden)= 0.15467E-01
rms(prec ) = 0.21517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
27.7666 12.6627 4.8359 2.2859 2.2859 2.2138 1.5340 1.5340 1.2472 1.2472
0.8003 0.8003 0.8953 0.8953 0.7550 0.6935 0.6110 0.6110 0.0174 0.5796
0.4717 0.4717 0.4271 0.3803 0.3803 0.3467 0.3371 0.1642 0.1659 0.1742
0.1813 0.2037 0.2108 0.3133 0.3056 0.2895 0.2649 0.2570 0.2551 0.2483
0.2402 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1191.78893873
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.33544289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85173115
PAW double counting = 61601.18745833 -59980.33922292
entropy T*S EENTRO = 0.00703657
eigenvalues EBANDS = -3108.93314316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93751475 eV
energy without entropy = -416.94455132 energy(sigma->0) = -416.93986027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6676
total energy-change (2. order) : 0.9139469E-04 (-0.9341528E-06)
number of electron 674.0000010 magnetization 0.0111649
augmentation part 200.1370580 magnetization 0.0138343
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.305419 electrons x Angstroem
Tr[quadrupol] -14410.551934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002399 eV
added-field ion interaction 6.834005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12920E-01 rms(broyden)= 0.12920E-01
rms(prec ) = 0.18088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
27.7685 12.6623 5.0085 2.3020 2.2705 2.2705 1.5028 1.5028 1.1535 1.1535
1.2135 1.2135 0.8830 0.8830 0.7561 0.7561 0.6165 0.6165 0.0205 0.5997
0.5071 0.5071 0.4366 0.4173 0.3823 0.3556 0.3450 0.1644 0.1659 0.1742
0.1813 0.2037 0.2108 0.3221 0.3081 0.2819 0.3013 0.2658 0.2579 0.2550
0.2403 0.2419 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.66526845
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.50467430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85216169
PAW double counting = 61601.14102407 -59980.29316285
entropy T*S EENTRO = 0.00702430
eigenvalues EBANDS = -3113.64019415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93742335 eV
energy without entropy = -416.94444765 energy(sigma->0) = -416.93976479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7431
total energy-change (2. order) : 0.1010411E-03 (-0.2647273E-05)
number of electron 674.0000010 magnetization 0.0066199
augmentation part 200.1365789 magnetization 0.0084702
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.302786 electrons x Angstroem
Tr[quadrupol] -14410.685297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002358 eV
added-field ion interaction 9.184150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39184E-02 rms(broyden)= 0.39169E-02
rms(prec ) = 0.53627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
27.7956 12.6443 5.2478 2.3472 2.2912 2.2912 1.4198 1.4198 1.4824 1.4824
1.1987 1.1987 0.8455 0.8455 0.8230 0.8230 0.0188 0.6196 0.6196 0.5651
0.5651 0.5762 0.4695 0.4126 0.4035 0.3763 0.3530 0.1644 0.1658 0.1742
0.1813 0.3307 0.2037 0.2108 0.3079 0.3079 0.2948 0.2841 0.2649 0.2582
0.2532 0.2462 0.2402 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1199.01545491
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.57658768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85202184
PAW double counting = 61601.01853881 -59980.17123741
entropy T*S EENTRO = 0.00695562
eigenvalues EBANDS = -3115.91759785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93732231 eV
energy without entropy = -416.94427793 energy(sigma->0) = -416.93964085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7653
total energy-change (2. order) :-0.1243266E-02 (-0.2808070E-05)
number of electron 674.0000010 magnetization 0.0012909
augmentation part 200.1362604 magnetization 0.0034440
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.299629 electrons x Angstroem
Tr[quadrupol] -14410.772183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002309 eV
added-field ion interaction 10.677676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36467E-02 rms(broyden)= 0.36451E-02
rms(prec ) = 0.49126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
24.8291 12.4527 5.4825 2.3499 2.1536 2.1536 1.5153 1.5153 1.1805 1.1150
1.1150 0.8655 0.7420 0.7420 0.0156 0.5671 0.5671 0.5548 0.4913 0.4913
0.4335 0.4063 0.4063 0.1644 0.1658 0.1740 0.1812 0.2037 0.3536 0.3249
0.3249 0.3024 0.2833 0.2833 0.2824 0.2613 0.2529 0.2466 0.2373 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.50902982
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.58494443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85059380
PAW double counting = 61600.72075920 -59979.87220443
entropy T*S EENTRO = 0.00691457
eigenvalues EBANDS = -3117.40384355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93856558 eV
energy without entropy = -416.94548015 energy(sigma->0) = -416.94087044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6477
total energy-change (2. order) :-0.1350791E-02 (-0.6752143E-06)
number of electron 674.0000010 magnetization 0.0019314
augmentation part 200.1363697 magnetization 0.0044508
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.298437 electrons x Angstroem
Tr[quadrupol] -14410.770791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002290 eV
added-field ion interaction 10.635203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33906E-02 rms(broyden)= 0.33904E-02
rms(prec ) = 0.46678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
24.8754 12.4977 5.8037 2.4864 2.2811 2.0775 1.5154 1.5154 1.4770 1.0202
1.0202 0.8394 0.8205 0.8205 0.6603 0.0154 0.5776 0.5776 0.5352 0.4901
0.4901 0.4373 0.3614 0.3614 0.3611 0.1644 0.1658 0.1740 0.1812 0.2037
0.3206 0.3206 0.3008 0.2945 0.2824 0.2621 0.2370 0.2559 0.2528 0.2468
0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.46657462
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.54631053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84895514
PAW double counting = 61600.62062786 -59979.77133238
entropy T*S EENTRO = 0.00690851
eigenvalues EBANDS = -3117.40046902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93991637 eV
energy without entropy = -416.94682488 energy(sigma->0) = -416.94221920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6150
total energy-change (2. order) :-0.8542213E-03 (-0.3674508E-06)
number of electron 674.0000010 magnetization 0.0017789
augmentation part 200.1362250 magnetization 0.0036142
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.297684 electrons x Angstroem
Tr[quadrupol] -14410.770440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002279 eV
added-field ion interaction 10.608391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33289E-02 rms(broyden)= 0.33288E-02
rms(prec ) = 0.46214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6478
24.8778 12.5406 6.0384 2.8278 2.2658 2.1312 1.5200 1.5200 1.5588 1.0635
1.0635 0.9222 0.9222 0.8055 0.0182 0.6783 0.5710 0.5710 0.5749 0.5019
0.5019 0.4317 0.3654 0.3654 0.3695 0.1645 0.1658 0.1740 0.1812 0.2029
0.3390 0.3232 0.3000 0.3000 0.2932 0.2854 0.2254 0.2616 0.2537 0.2483
0.2447 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.43977471
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.54934039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84809418
PAW double counting = 61600.64963992 -59979.80100529
entropy T*S EENTRO = 0.00691736
eigenvalues EBANDS = -3117.36998051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94077059 eV
energy without entropy = -416.94768795 energy(sigma->0) = -416.94307637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6694
total energy-change (2. order) :-0.1139796E-02 (-0.7294427E-06)
number of electron 674.0000010 magnetization 0.0002922
augmentation part 200.1363151 magnetization 0.0015685
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.297762 electrons x Angstroem
Tr[quadrupol] -14410.770391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002280 eV
added-field ion interaction 10.611143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10176E-02 rms(broyden)= 0.10167E-02
rms(prec ) = 0.12882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
24.9463 12.5358 6.5070 3.1804 2.2759 2.0753 1.8624 1.5158 1.5158 1.1660
1.1660 1.0365 0.9041 0.7578 0.7578 0.0184 0.6493 0.5690 0.5690 0.5550
0.5112 0.4587 0.4587 0.3646 0.3620 0.3620 0.1658 0.1645 0.1740 0.1810
0.2038 0.2080 0.3306 0.3157 0.3047 0.2934 0.2849 0.2676 0.2614 0.2536
0.2404 0.2473 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.44252579
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.49091073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84690450
PAW double counting = 61600.73437315 -59979.88660950
entropy T*S EENTRO = 0.00692723
eigenvalues EBANDS = -3117.43025026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94191039 eV
energy without entropy = -416.94883761 energy(sigma->0) = -416.94421946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6734
total energy-change (2. order) :-0.1126329E-02 (-0.8304488E-06)
number of electron 674.0000010 magnetization -0.0004343
augmentation part 200.1363755 magnetization 0.0006197
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.297474 electrons x Angstroem
Tr[quadrupol] -14410.678518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002276 eV
added-field ion interaction 9.023018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84841E-03 rms(broyden)= 0.84767E-03
rms(prec ) = 0.96699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6658
24.9524 12.5492 7.1083 3.7620 2.2819 2.0859 1.9849 1.5135 1.5135 1.3543
1.1234 1.1234 0.8388 0.8388 0.8210 0.7022 0.0189 0.5674 0.5674 0.5570
0.5197 0.5197 0.4140 0.3816 0.3816 0.3734 0.1658 0.1645 0.1739 0.1807
0.1901 0.2039 0.3407 0.3337 0.3150 0.2955 0.2955 0.2833 0.2621 0.2406
0.2458 0.2458 0.2545 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1198.85440486
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.42476418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84573525
PAW double counting = 61600.72042540 -59979.87319829
entropy T*S EENTRO = 0.00694362
eigenvalues EBANDS = -3115.90771282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94303671 eV
energy without entropy = -416.94998034 energy(sigma->0) = -416.94535126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6970
total energy-change (2. order) :-0.9471055E-03 (-0.1090576E-05)
number of electron 674.0000010 magnetization 0.0021616
augmentation part 200.1365658 magnetization 0.0028954
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.298117 electrons x Angstroem
Tr[quadrupol] -14410.768923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002285 eV
added-field ion interaction 10.623795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36373E-02 rms(broyden)= 0.36370E-02
rms(prec ) = 0.50174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
16.5032 7.6455 7.6455 3.7716 2.4065 1.7975 1.6085 1.6085 1.3251 1.0389
1.0389 1.0156 0.8599 0.8599 0.7516 0.0139 0.6017 0.6017 0.6174 0.5656
0.4421 0.4254 0.3962 0.1645 0.1657 0.1843 0.1784 0.1741 0.3650 0.3485
0.3346 0.3112 0.3105 0.2881 0.2654 0.2392 0.2587 0.2459 0.2459 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.45517221
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.33967144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84478176
PAW double counting = 61600.76402491 -59979.91695331
entropy T*S EENTRO = 0.00696222
eigenvalues EBANDS = -3117.59342962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94398382 eV
energy without entropy = -416.95094604 energy(sigma->0) = -416.94630456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5350
total energy-change (2. order) :-0.3592045E-03 (-0.3621635E-06)
number of electron 674.0000010 magnetization 0.0006509
augmentation part 200.1364198 magnetization 0.0005676
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.297335 electrons x Angstroem
Tr[quadrupol] -14410.811804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002273 eV
added-field ion interaction 11.384522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18831E-02 rms(broyden)= 0.18828E-02
rms(prec ) = 0.25943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
16.6836 8.2415 8.2415 3.9698 2.3986 1.8204 1.8204 1.5078 1.2377 1.2377
1.0490 1.0490 0.8859 0.8859 0.7461 0.6223 0.6223 0.6427 0.0182 0.5671
0.4618 0.4618 0.4154 0.1658 0.1646 0.1843 0.1790 0.1739 0.3731 0.3563
0.3477 0.3318 0.3135 0.2965 0.2797 0.2656 0.2571 0.2391 0.2431 0.2489
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.21591132
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.30742007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84437522
PAW double counting = 61600.78760940 -59979.94066147
entropy T*S EENTRO = 0.00695215
eigenvalues EBANDS = -3118.38623903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94434302 eV
energy without entropy = -416.95129518 energy(sigma->0) = -416.94666041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5985
total energy-change (2. order) :-0.3201203E-03 (-0.3890966E-06)
number of electron 674.0000010 magnetization 0.0013073
augmentation part 200.1364099 magnetization 0.0014218
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.296856 electrons x Angstroem
Tr[quadrupol] -14410.808318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002266 eV
added-field ion interaction 11.366163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67158E-03 rms(broyden)= 0.67073E-03
rms(prec ) = 0.89709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
16.7385 8.7750 8.7750 4.2867 2.4044 2.0568 1.9268 1.4221 1.3478 1.3478
1.0681 1.0681 0.9224 0.8811 0.7718 0.7718 0.0192 0.6181 0.6181 0.5957
0.5522 0.4313 0.4125 0.4125 0.3727 0.1646 0.1658 0.1843 0.1786 0.1740
0.3503 0.3380 0.3292 0.3145 0.2994 0.2828 0.2656 0.2577 0.2393 0.2448
0.2460 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.19755931
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.24241115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84379778
PAW double counting = 61600.76084298 -59979.91374073
entropy T*S EENTRO = 0.00694278
eigenvalues EBANDS = -3118.43278355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94466314 eV
energy without entropy = -416.95160593 energy(sigma->0) = -416.94697740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) :-0.2314383E-03 (-0.3796550E-06)
number of electron 674.0000010 magnetization 0.0000118
augmentation part 200.1363850 magnetization -0.0001477
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.296877 electrons x Angstroem
Tr[quadrupol] -14410.805467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002266 eV
added-field ion interaction 11.366962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44087E-03 rms(broyden)= 0.43983E-03
rms(prec ) = 0.55986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4945
16.8128 9.2764 8.6695 4.6395 2.4159 2.1547 1.8887 1.3857 1.3857 1.2090
1.2090 1.0698 1.0698 0.8519 0.8063 0.8063 0.0171 0.6144 0.6144 0.6230
0.5532 0.4305 0.4305 0.4154 0.1647 0.1657 0.1740 0.1785 0.1844 0.3721
0.3524 0.3458 0.3308 0.3138 0.2990 0.2829 0.2654 0.2594 0.2372 0.2528
0.2463 0.2440 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.19835805
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.18252620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84347848
PAW double counting = 61600.75863714 -59979.91114651
entropy T*S EENTRO = 0.00694013
eigenvalues EBANDS = -3118.49376512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94489458 eV
energy without entropy = -416.95183472 energy(sigma->0) = -416.94720796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4458
total energy-change (2. order) :-0.1013293E-03 (-0.1929484E-06)
number of electron 674.0000010 magnetization 0.0000316
augmentation part 200.1364055 magnetization 0.0001725
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.296974 electrons x Angstroem
Tr[quadrupol] -14410.803415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002268 eV
added-field ion interaction 11.370687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22783E-03 rms(broyden)= 0.22589E-03
rms(prec ) = 0.28361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
16.8034 9.7143 8.7919 4.6737 2.4155 2.2797 1.9052 1.4704 1.4704 1.2804
1.2804 1.0644 1.0644 0.8519 0.8063 0.7540 0.7242 0.6069 0.6069 0.6104
0.0160 0.5340 0.4334 0.4334 0.3798 0.3798 0.1645 0.1656 0.1739 0.1780
0.1843 0.1935 0.3513 0.3415 0.3153 0.3153 0.3000 0.2831 0.2656 0.2584
0.2412 0.2453 0.2453 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.20208161
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.12646415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84317515
PAW double counting = 61600.75234392 -59979.90465156
entropy T*S EENTRO = 0.00694039
eigenvalues EBANDS = -3118.55355072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94499591 eV
energy without entropy = -416.95193630 energy(sigma->0) = -416.94730938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4099
total energy-change (2. order) :-0.3379404E-04 (-0.1164379E-06)
number of electron 674.0000010 magnetization -0.0000093
augmentation part 200.1364134 magnetization 0.0000820
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.297095 electrons x Angstroem
Tr[quadrupol] -14410.802216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002270 eV
added-field ion interaction 11.375332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12919E-03 rms(broyden)= 0.12578E-03
rms(prec ) = 0.15025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
14.6678 9.5678 5.1368 2.9374 2.3563 1.9175 1.9175 1.6089 1.5688 1.2087
1.0439 1.0439 0.8798 0.7659 0.7659 0.0167 0.6265 0.5634 0.5634 0.5410
0.4623 0.4623 0.1643 0.1653 0.1746 0.1812 0.1812 0.3814 0.3751 0.3577
0.3472 0.3299 0.3099 0.2942 0.2812 0.2627 0.2406 0.2449 0.2539 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.20672480
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.10007054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84308646
PAW double counting = 61600.75209096 -59979.90428239
entropy T*S EENTRO = 0.00693890
eigenvalues EBANDS = -3118.58464735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94502971 eV
energy without entropy = -416.95196861 energy(sigma->0) = -416.94734267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.2128343E-04 (-0.5941540E-07)
number of electron 674.0000010 magnetization 0.0000420
augmentation part 200.1364333 magnetization 0.0001369
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.298197 electrons x Angstroem
Tr[quadrupol] -14410.208056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002287 eV
added-field ion interaction 1.136466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65624E-03 rms(broyden)= 0.65554E-03
rms(prec ) = 0.90648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
14.6858 9.8913 5.1486 2.9849 2.3857 1.9815 1.7321 1.7321 1.4367 1.2434
1.0766 1.0766 0.8559 0.8559 0.7640 0.0143 0.6098 0.6098 0.6264 0.5257
0.4884 0.4884 0.4241 0.1637 0.1653 0.1763 0.1763 0.1770 0.3709 0.3709
0.3539 0.3340 0.3128 0.2961 0.2961 0.2808 0.2625 0.2414 0.2414 0.2533
0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1190.96784171
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.07747398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84299344
PAW double counting = 61600.75681476 -59979.90896041
entropy T*S EENTRO = 0.00694231
eigenvalues EBANDS = -3108.36833827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94505099 eV
energy without entropy = -416.95199330 energy(sigma->0) = -416.94736509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2845
total energy-change (2. order) :-0.8851835E-05 (-0.2185328E-07)
number of electron 674.0000010 magnetization 0.0000420
augmentation part 200.1364333 magnetization 0.0001369
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.298632 electrons x Angstroem
Tr[quadrupol] -14409.888177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002293 eV
added-field ion interaction -4.405894 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1185.42547508
Ewald energy TEWEN = 475653.88449613
-Hartree energ DENC = -524831.06954392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84295450
PAW double counting = 61600.75438535 -59979.90651567
entropy T*S EENTRO = 0.00694329
eigenvalues EBANDS = -3102.83388790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94505984 eV
energy without entropy = -416.95200313 energy(sigma->0) = -416.94737427
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.9698 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -74.6366 2 -74.6757 3 -74.6890 4 -74.7034 5 -74.6889
6 -74.7204 7 -74.7013 8 -74.6572 9 -74.7176 10 -74.6932
11 -74.6822 12 -74.7094 13 -74.7103 14 -74.6880 15 -74.6645
16 -74.6756 17 -75.2203 18 -75.1193 19 -75.2129 20 -75.2270
21 -75.2145 22 -75.2658 23 -75.1123 24 -75.2481 25 -75.2180
26 -75.2305 27 -75.1921 28 -75.2344 29 -75.2391 30 -75.1729
31 -75.2337 32 -75.2399 33 -75.2495 34 -75.2036 35 -75.2139
36 -75.2023 37 -75.2140 38 -75.2400 39 -75.2228 40 -75.2093
41 -75.2050 42 -75.2321 43 -75.2114 44 -75.2048 45 -75.2321
46 -75.1861 47 -75.2299 48 -75.1787 49 -74.8269 50 -74.7413
51 -74.7286 52 -74.7608 53 -74.7395 54 -74.7700 55 -74.6712
56 -74.7158 57 -74.7603 58 -74.7202 59 -75.1690 60 -74.7178
61 -74.7094 62 -75.2434 63 -74.7424 64 -74.9900 65 -95.3896
66 -41.1216 67 -37.8548 68 -40.8744 69 -40.7949 70 -77.4603
71 -76.1556 72 -77.0677 73 -77.6985
E-fermi : -1.0589 XC(G=0): -4.4818 alpha+bet : -4.7388
Fermi energy: -1.0589110001
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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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) -37.97388
E6 (eV) : -20.0931
E8 (eV) : -17.8807
% E8 : 47.09
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1189.83366 1189.83366 1189.83366
Ewald 511270.66009510678.33194************ 301.52769 -188.73190 68.54531
Hartree520853.33315520330.32693************ 197.28298 -132.53244 18.08075
E(xc) -2991.34582 -2991.39482 -3008.78355 0.42286 -0.24931 0.17917
Local ************************************ -482.04056 314.70553 -79.90439
n-local 304.40735 308.66735 251.94150 1.87644 1.16926 1.23431
augment 3340.20844 3336.62608 3446.68960 -2.25894 1.08545 -1.47305
Kinetic 9870.21530 9866.36595 10140.86227 -16.77094 5.49693 -5.36797
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.96033 -39.92817 -26.87077 -0.02416 0.00354 0.00907
-------------------------------------------------------------------------------------
Total -67.79939 -67.44069 -2.71692 0.01537 0.94706 1.30319
in kB -30.87326 -30.70992 -1.23718 0.00700 0.43126 0.59343
external pressure = -20.94 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3518.47
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 33.052400000 0.000000000 0.000000000 0.030254989
length of vectors
11.086900000 11.086900001 33.052400000 0.104149991 0.104149991 0.030254989
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.818E+02 -.449E+02 -.269E+04 -.825E+02 0.452E+02 0.269E+04 0.636E+00 -.208E+00 0.150E+01 -.214E-03 0.567E-03 0.174E-01
0.832E+01 -.691E+01 -.278E+04 -.854E+01 0.679E+01 0.278E+04 0.200E+00 0.826E-01 0.109E+01 -.959E-04 -.106E-02 0.166E-01
-.432E+02 -.169E+02 -.275E+04 0.434E+02 0.170E+02 0.274E+04 -.482E-01 -.178E+00 0.249E+00 0.392E-04 0.325E-03 0.171E-01
-.232E+02 -.369E+02 -.276E+04 0.234E+02 0.371E+02 0.276E+04 -.164E+00 -.271E+00 0.858E+00 -.138E-03 -.202E-03 0.172E-01
-.859E+01 -.184E+01 -.278E+04 0.875E+01 0.181E+01 0.278E+04 -.167E+00 0.303E-01 0.103E+01 0.866E-03 -.602E-03 0.168E-01
-.624E+02 0.519E+02 -.270E+04 0.629E+02 -.523E+02 0.270E+04 -.439E+00 0.352E+00 0.153E+01 0.279E-03 0.860E-03 0.176E-01
-.225E+02 0.415E+02 -.280E+04 0.224E+02 -.416E+02 0.280E+04 0.873E-01 0.126E+00 -.638E+01 0.547E-04 -.293E-03 0.142E-01
-.454E+02 0.952E+02 -.262E+04 0.456E+02 -.959E+02 0.262E+04 -.247E+00 0.733E+00 0.189E+01 -.451E-03 0.659E-03 0.176E-01
-.149E+02 -.858E+02 -.272E+04 0.150E+02 0.865E+02 0.272E+04 -.956E-01 -.735E+00 0.120E+01 -.163E-03 0.166E-03 0.173E-01
0.307E+02 -.840E+02 -.250E+04 -.309E+02 0.843E+02 0.250E+04 0.241E+00 -.282E+00 0.125E+00 0.787E-06 0.425E-03 0.165E-01
0.294E+02 -.618E+02 -.274E+04 -.295E+02 0.621E+02 0.274E+04 0.691E-01 -.345E+00 0.135E+01 0.419E-03 -.690E-03 0.167E-01
-.606E+02 -.572E+02 -.254E+04 0.607E+02 0.576E+02 0.253E+04 -.109E+00 -.407E+00 0.260E+01 0.142E-03 0.172E-03 0.181E-01
-.747E+02 0.190E+03 -.190E+04 0.879E+02 -.201E+03 0.190E+04 -.132E+02 0.111E+02 0.680E+00 0.156E-03 0.580E-03 -.587E-02
0.364E+02 0.961E+02 -.320E+03 -.378E+02 -.103E+03 0.318E+03 0.142E+01 0.737E+01 0.216E+01 0.159E-03 0.266E-03 -.105E-02
-.307E+01 0.764E+01 -.384E+03 0.303E+01 -.767E+01 0.388E+03 0.625E-01 0.345E-01 -.315E+01 -.186E-04 0.177E-04 -.741E-03
0.350E+02 -.525E+02 -.362E+03 -.407E+02 0.563E+02 0.363E+03 0.657E+01 -.349E+01 -.174E+01 0.778E-04 -.216E-03 -.112E-02
-.774E+02 -.447E+02 -.337E+03 0.821E+02 0.481E+02 0.336E+03 -.584E+01 -.344E+01 0.161E+01 -.271E-03 -.161E-03 -.956E-03
0.269E+03 0.527E+02 -.202E+04 -.295E+03 -.220E+02 0.203E+04 0.251E+02 -.308E+02 -.103E+02 0.127E-02 0.369E-03 -.655E-02
-.708E+02 0.402E+01 -.213E+04 0.807E+02 0.304E+01 0.218E+04 -.985E+01 -.706E+01 -.499E+02 -.157E-03 0.148E-03 -.820E-02
0.159E+02 -.253E+03 -.199E+04 -.155E+02 0.287E+03 0.200E+04 -.210E+00 -.342E+02 -.342E+01 0.139E-03 -.103E-02 -.508E-02
-.135E+03 0.281E+02 -.209E+04 0.139E+03 -.691E+02 0.210E+04 -.353E+01 0.413E+02 -.628E+01 -.677E-03 0.636E-04 -.660E-02
-----------------------------------------------------------------------------------------------
-.747E+00 0.188E+02 0.747E+02 -.369E-12 -.384E-12 -.264E-10 0.746E+00 -.188E+02 -.768E+02 0.769E-03 0.911E-05 0.208E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.97468 6.38236 33.00624 0.000081 0.001023 -0.010482
9.59238 8.77217 33.01466 -0.001518 0.001965 0.011944
8.20482 6.37749 33.04248 -0.002852 0.004066 0.009644
6.81348 8.77755 33.03684 -0.006149 0.001283 0.005012
12.36204 3.97209 33.02662 -0.002110 -0.004571 -0.010039
10.97466 1.57527 0.00286 -0.000168 -0.002678 -0.003864
9.58739 3.97240 33.03670 -0.001229 -0.007490 -0.001356
2.65607 1.57943 33.01286 -0.003729 -0.002480 -0.002896
15.13180 8.77542 33.03321 0.006726 0.002006 -0.006585
13.74493 6.37596 33.02382 0.000333 0.000833 -0.017633
12.35364 8.77232 33.00885 -0.002323 -0.000087 0.004466
5.43047 6.37520 33.03245 -0.001084 0.004421 -0.012280
8.20314 1.57246 33.02678 0.000008 -0.000849 0.000070
6.81865 3.97512 33.02090 -0.003820 -0.004099 -0.002879
5.42571 1.57100 33.00929 -0.003756 0.003425 -0.006166
4.04235 3.97212 33.01384 0.001577 -0.002035 -0.016297
12.34795 7.17886 2.26659 -0.004372 0.003197 -0.009694
10.96037 4.78853 2.25695 -0.005726 0.001038 -0.001293
9.57971 7.17768 2.28743 0.002157 0.003973 0.008071
13.74061 4.77927 2.26142 0.004552 0.002076 -0.012307
10.96741 9.56913 2.26317 0.000236 -0.010916 0.019265
4.03221 2.37394 2.25461 -0.001343 -0.004406 -0.014715
8.19314 9.57044 2.25974 -0.004928 -0.001601 0.006377
12.34375 2.38020 2.29576 -0.000423 -0.005886 -0.010099
8.19165 4.78446 2.28436 0.006735 0.006114 0.003463
6.81251 7.18304 2.29216 -0.006983 0.008138 0.010460
5.43038 4.78294 2.25972 -0.014016 0.000716 -0.010774
15.12560 7.18272 2.27220 -0.003047 0.001230 -0.011842
9.57632 2.38208 2.30084 -0.001781 -0.005295 -0.006127
13.73470 9.57659 2.25960 -0.003474 0.001840 0.001089
6.80929 2.37721 2.25104 -0.006232 -0.009205 -0.012136
16.50434 9.58060 2.29825 -0.006110 -0.001282 0.001811
5.40309 3.18379 4.49621 0.000132 0.000127 -0.002241
4.02273 5.58425 4.51903 -0.018942 -0.002346 -0.022793
2.64328 3.18100 4.52035 -0.000890 0.017614 -0.025467
12.34558 5.57258 4.50915 -0.014860 0.025566 0.023939
6.79684 0.78502 4.51027 -0.017516 -0.015751 -0.008688
10.95722 7.97582 4.53914 -0.003875 -0.053400 0.053445
4.01657 0.78250 4.50333 0.002322 -0.019228 -0.008415
13.72771 7.98993 4.52647 -0.010417 -0.023426 0.014275
9.56286 5.57720 4.54840 0.046478 0.014633 0.033487
8.17255 3.18310 4.52296 -0.004568 0.015147 -0.013511
6.80134 5.60274 4.55216 0.000421 -0.022462 -0.027424
10.94541 3.17776 4.57230 0.000083 -0.003551 -0.021441
8.18130 7.97458 4.57523 -0.005230 0.012573 -0.006671
1.24596 0.79755 4.55568 0.005544 -0.005823 -0.000648
5.40760 7.99253 4.53705 -0.004499 0.000603 0.007532
9.57905 0.79234 4.56233 -0.011823 -0.002624 -0.000782
6.75365 3.97966 6.76757 0.000479 -0.013362 -0.017085
5.39699 1.59608 6.81605 -0.006443 -0.006496 0.018580
4.00239 3.99668 6.81907 -0.009047 0.020968 -0.017188
8.15728 1.58084 6.82446 -0.006855 -0.014309 0.011080
5.36794 6.40584 6.81670 -0.049344 0.000164 -0.008076
15.08909 8.79824 6.83783 -0.028980 -0.037859 -0.000496
13.71812 6.40367 6.85452 0.091257 -0.008421 -0.211885
12.33390 8.80709 6.83095 0.008371 -0.033183 -0.009651
2.63679 1.59610 6.82880 -0.008786 -0.003250 0.008743
12.34314 3.97215 6.81256 0.014063 -0.008659 -0.035249
10.93867 1.58882 6.97896 -0.005750 -0.000593 0.011028
9.54330 3.95843 6.84238 -0.003438 -0.015463 -0.041503
9.56726 8.83326 6.81750 -0.001670 -0.010903 0.002518
8.15215 6.42327 6.90098 -0.010988 -0.037060 -0.000181
6.77514 8.82148 6.82724 -0.002603 -0.001708 0.013684
10.95274 6.37237 6.79777 -0.017346 -0.027931 -0.159498
8.26666 4.88885 9.63307 0.087727 0.129889 0.067882
6.47338 3.67844 9.26935 0.028421 0.062582 0.131023
10.90753 1.57219 8.53176 0.021222 0.005803 -0.005263
10.41341 6.39771 9.32438 0.869320 0.282137 0.075548
12.07563 6.44741 8.86670 -1.217305 -0.134142 0.826216
6.61471 4.61625 9.54822 -0.205079 -0.170744 -0.066683
8.54180 5.11893 11.04588 0.076119 -0.004114 -0.248040
8.28348 6.34458 8.96949 0.181233 -0.208954 0.151670
11.25020 5.89851 9.10336 0.297832 0.313492 -0.393978
-----------------------------------------------------------------------------------
total drift: -0.000080 -0.000179 0.006283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9189386492 eV
energy without entropy= -454.9258819370 energy(sigma->0) = -454.92125308
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 16.7 %
volume of typ 2: 0.1 %
volume of typ 3: 0.0 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.374 0.211 7.207 7.791
2 0.374 0.213 7.204 7.791
3 0.376 0.214 7.202 7.792
4 0.375 0.213 7.203 7.791
5 0.374 0.213 7.204 7.792
6 0.377 0.215 7.200 7.792
7 0.375 0.213 7.203 7.791
8 0.374 0.211 7.207 7.792
9 0.376 0.214 7.201 7.791
10 0.375 0.213 7.204 7.792
11 0.374 0.213 7.204 7.791
12 0.375 0.213 7.202 7.791
13 0.375 0.213 7.202 7.790
14 0.375 0.212 7.204 7.792
15 0.374 0.212 7.207 7.793
16 0.375 0.212 7.206 7.793
17 0.365 0.273 7.196 7.833
18 0.362 0.268 7.209 7.839
19 0.364 0.272 7.196 7.832
20 0.365 0.273 7.196 7.834
21 0.365 0.272 7.197 7.835
22 0.366 0.274 7.190 7.830
23 0.362 0.267 7.210 7.839
24 0.365 0.272 7.192 7.829
25 0.365 0.273 7.198 7.836
26 0.366 0.273 7.196 7.834
27 0.364 0.271 7.202 7.837
28 0.366 0.273 7.196 7.835
29 0.366 0.272 7.195 7.833
30 0.364 0.270 7.203 7.837
31 0.365 0.274 7.196 7.835
32 0.366 0.273 7.194 7.833
33 0.367 0.275 7.196 7.838
34 0.365 0.271 7.201 7.837
35 0.367 0.275 7.199 7.841
36 0.365 0.272 7.199 7.836
37 0.365 0.271 7.199 7.835
38 0.366 0.274 7.192 7.832
39 0.366 0.272 7.198 7.836
40 0.364 0.270 7.198 7.832
41 0.366 0.273 7.197 7.836
42 0.367 0.276 7.197 7.840
43 0.367 0.274 7.200 7.841
44 0.367 0.271 7.198 7.837
45 0.366 0.273 7.195 7.834
46 0.367 0.271 7.202 7.840
47 0.366 0.275 7.198 7.839
48 0.366 0.270 7.204 7.840
49 0.374 0.224 7.216 7.813
50 0.378 0.219 7.203 7.799
51 0.377 0.216 7.205 7.797
52 0.376 0.218 7.204 7.798
53 0.373 0.212 7.210 7.795
54 0.376 0.218 7.200 7.794
55 0.376 0.214 7.214 7.805
56 0.376 0.215 7.207 7.798
57 0.376 0.218 7.201 7.795
58 0.372 0.213 7.215 7.800
59 0.416 0.279 7.170 7.864
60 0.364 0.210 7.221 7.796
61 0.375 0.213 7.213 7.801
62 0.366 0.257 7.141 7.765
63 0.374 0.214 7.209 7.797
64 0.362 0.235 7.194 7.790
65 1.170 1.826 0.430 3.426
66 0.148 0.005 0.000 0.154
67 0.133 0.001 0.000 0.134
68 0.142 0.005 0.000 0.148
69 0.138 0.005 0.000 0.143
70 1.277 2.862 0.014 4.154
71 1.294 2.834 0.020 4.148
72 1.284 2.801 0.013 4.098
73 1.258 2.890 0.013 4.161
--------------------------------------------------
tot 30.54 28.93 461.31 520.78
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 0.000 0.000 0.000
6 -0.000 0.000 0.000 0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 0.000 0.000 0.000
9 -0.000 0.000 -0.000 -0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 0.000 0.000 0.000
14 -0.000 -0.000 -0.000 -0.000
15 0.000 0.000 0.000 0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 0.000 0.000
18 -0.000 0.000 0.000 0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 0.000 0.000 0.000
21 -0.000 -0.000 0.000 0.000
22 -0.000 0.000 0.000 0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 0.000 0.000 0.000
25 -0.000 -0.000 -0.000 -0.000
26 -0.000 -0.000 -0.000 -0.000
27 -0.000 -0.000 -0.000 -0.000
28 -0.000 -0.000 -0.000 -0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 -0.000 0.000 0.000
32 -0.000 -0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 -0.000 -0.000 -0.000
35 0.000 0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 0.000 -0.000 -0.000 -0.000
38 -0.000 -0.000 -0.000 -0.000
39 0.000 -0.000 -0.000 -0.000
40 -0.000 -0.000 -0.000 -0.000
41 0.000 -0.000 -0.000 -0.000
42 -0.000 -0.000 -0.000 -0.000
43 -0.000 -0.000 -0.000 -0.000
44 0.000 0.000 0.000 0.000
45 -0.000 -0.000 -0.000 -0.000
46 0.000 -0.000 0.000 0.000
47 -0.000 -0.000 -0.000 -0.000
48 0.000 -0.000 -0.000 -0.000
49 -0.000 -0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 -0.000 -0.000 -0.000
53 -0.000 -0.000 -0.000 -0.000
54 -0.000 -0.000 -0.000 -0.000
55 0.000 -0.000 -0.000 -0.000
56 -0.000 -0.000 -0.000 -0.000
57 0.000 0.000 0.000 0.000
58 0.000 0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 -0.000 -0.000
62 -0.000 -0.000 -0.000 -0.000
63 -0.000 -0.000 -0.000 -0.000
64 0.000 -0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 -0.000 -0.000 0.000
67 -0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 0.000
69 0.000 -0.000 -0.000 0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 116658. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 16192. kBytes
fftplans : 15533. kBytes
grid : 18222. kBytes
one-center: 155. kBytes
wavefun : 36556. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6522.838
User time (sec): 5249.377
System time (sec): 1273.461
Elapsed time (sec): 6527.960
Maximum memory used (kb): 230764.
Average memory used (kb): N/A
Minor page faults: 148612
Major page faults: 0
Voluntary context switches: 3420