iterations/neb3_max1_image04_iter26_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.16 00:48:32
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.80
2 0.417 0.917 0.999- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.417 0.667 0.999- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79
19 2.80
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.80 23 2.80
26 2.80
5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.80
20 2.80
6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79
24 2.80
7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.80 18 2.80
29 2.80
8 0.167 0.167 0.999- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79
28 2.80
10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.80 30 2.80
17 2.80
12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79
27 2.80
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.80 29 2.80
31 2.80
14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.80 22 2.80
20 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.79 1 2.79 11 2.80
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.79 7 2.80
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.001 0.500 0.079- 36 2.75 22 2.76 27 2.76 24 2.76 34 2.77 28 2.77 35 2.77 18 2.77
17 2.77 16 2.80 5 2.80 10 2.80
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 2 2.79 15 2.79 11 2.80
22 0.250 0.250 0.079- 33 2.76 39 2.76 20 2.76 24 2.76 27 2.77 35 2.77 31 2.77 23 2.77
21 2.78 16 2.80 8 2.80 15 2.80
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.79 8 2.79 4 2.80
24 0.001 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.80 5 2.80 6 2.80
25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 3 2.79 14 2.79 7 2.80
26 0.250 0.750 0.078- 47 2.75 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.80
27 0.250 0.500 0.079- 43 2.76 20 2.76 34 2.76 33 2.77 22 2.77 28 2.77 31 2.77 26 2.78
25 2.78 16 2.80 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.79 13 2.80 7 2.80
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.79 13 2.80 11 2.80
31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 0.000 0.000 0.078- 46 2.75 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 9 2.79 6 2.79 4 2.80
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 31 2.77 39 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.76 20 2.77 36 2.77 43 2.77 28 2.78 40 2.78
47 2.78 53 2.79 55 2.79 51 2.83
35 0.085 0.334 0.157- 33 2.75 34 2.75 22 2.77 20 2.77 36 2.77 39 2.77 44 2.78 24 2.78
46 2.78 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 37 2.77 48 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.75 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.80 62 2.82
46 0.084 0.083 0.156- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.75 26 2.75 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.77 29 2.77 47 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.234- 66 2.61 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.65 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 46 2.79 51 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.81
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81
45 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.351 0.331- 69 0.98 66 1.59 67 2.20
66 0.396 0.511 0.317- 69 0.99 65 1.59 67 2.21 49 2.61
67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.59 65 2.20 66 2.21 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.65
69 0.387 0.439 0.334- 65 0.98 66 0.99 67 1.59
70 0.169 0.421 0.314- 68 0.98 67 1.01
71 0.529 0.469 0.404-
72 0.283 0.599 0.430-
73 0.402 0.468 0.416-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666686940 0.666782340 0.999470620
0.416756980 0.916707200 0.999466680
0.416762160 0.666776620 0.999482070
0.166730540 0.916753180 0.999403850
0.916689050 0.416694010 0.999468230
0.916625850 0.166659770 0.999386420
0.666741390 0.416721040 0.999404320
0.166686970 0.166712610 0.999463920
0.916650950 0.916913280 0.999413560
0.916659160 0.666869670 0.999477070
0.666741930 0.916766000 0.999405900
0.166708970 0.666843120 0.999492530
0.666908570 0.166669250 0.999394620
0.416841860 0.416720390 0.999486940
0.416855370 0.166680540 0.999474200
0.166734000 0.416750940 0.999413790
0.750149050 0.749853080 0.078321210
0.750154110 0.500121830 0.078301600
0.500136330 0.749987590 0.078446420
0.000580040 0.499705180 0.078612040
0.499985660 0.000012660 0.078304860
0.249755620 0.250428200 0.078558030
0.250208830 0.000064430 0.078277100
0.000505920 0.250385040 0.078454140
0.500067460 0.500169270 0.078290280
0.250203300 0.750013820 0.078305620
0.249845590 0.499784850 0.078523020
0.000390650 0.749415240 0.078391430
0.750341040 0.249822170 0.078300890
0.750160440 0.000135750 0.078306700
0.499546840 0.250249670 0.078368080
0.000014800 0.000157080 0.078278220
0.332724630 0.333155950 0.156145490
0.084297070 0.582052380 0.156370250
0.084522910 0.333501920 0.156596010
0.833730950 0.582924890 0.155759060
0.584163710 0.083012500 0.155541790
0.584105480 0.832880150 0.155669540
0.334007000 0.082492020 0.155670950
0.834137890 0.832925580 0.155519650
0.584003020 0.582523650 0.155791280
0.584544760 0.332217120 0.155356650
0.333895110 0.583196760 0.155583670
0.834251780 0.332590850 0.155532530
0.333692500 0.832848170 0.155724250
0.083546080 0.083094480 0.155504860
0.083366450 0.833199330 0.155455230
0.833944770 0.082814750 0.155891580
0.420002320 0.415251040 0.233514110
0.419725650 0.163115880 0.234461030
0.168107010 0.414621790 0.236573700
0.668286600 0.165102580 0.235151660
0.167849280 0.667309580 0.234455530
0.917669900 0.915642070 0.234904220
0.916025610 0.666967630 0.234683910
0.668025990 0.915245930 0.234796850
0.168053100 0.163251060 0.234527260
0.915780190 0.415651840 0.234659130
0.917640380 0.165319210 0.234888630
0.668073020 0.415388340 0.234967440
0.418127320 0.914707880 0.234837150
0.418032800 0.665596060 0.235312560
0.167806180 0.915290300 0.234778480
0.667323320 0.665611910 0.234925870
0.475220890 0.351334910 0.331105440
0.396037200 0.511425940 0.317119830
0.250742270 0.430802560 0.323145900
0.085763160 0.509551670 0.320998230
0.386696130 0.439205590 0.334169370
0.168749440 0.420642550 0.313890500
0.529279910 0.468945680 0.404154680
0.282523230 0.598781030 0.430409860
0.401862800 0.467800040 0.416092940
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66668694 0.66678234 0.99947062
0.41675698 0.91670720 0.99946668
0.41676216 0.66677662 0.99948207
0.16673054 0.91675318 0.99940385
0.91668905 0.41669401 0.99946823
0.91662585 0.16665977 0.99938642
0.66674139 0.41672104 0.99940432
0.16668697 0.16671261 0.99946392
0.91665095 0.91691328 0.99941356
0.91665916 0.66686967 0.99947707
0.66674193 0.91676600 0.99940590
0.16670897 0.66684312 0.99949253
0.66690857 0.16666925 0.99939462
0.41684186 0.41672039 0.99948694
0.41685537 0.16668054 0.99947420
0.16673400 0.41675094 0.99941379
0.75014905 0.74985308 0.07832121
0.75015411 0.50012183 0.07830160
0.50013633 0.74998759 0.07844642
0.00058004 0.49970518 0.07861204
0.49998566 0.00001266 0.07830486
0.24975562 0.25042820 0.07855803
0.25020883 0.00006443 0.07827710
0.00050592 0.25038504 0.07845414
0.50006746 0.50016927 0.07829028
0.25020330 0.75001382 0.07830562
0.24984559 0.49978485 0.07852302
0.00039065 0.74941524 0.07839143
0.75034104 0.24982217 0.07830089
0.75016044 0.00013575 0.07830670
0.49954684 0.25024967 0.07836808
0.00001480 0.00015708 0.07827822
0.33272463 0.33315595 0.15614549
0.08429707 0.58205238 0.15637025
0.08452291 0.33350192 0.15659601
0.83373095 0.58292489 0.15575906
0.58416371 0.08301250 0.15554179
0.58410548 0.83288015 0.15566954
0.33400700 0.08249202 0.15567095
0.83413789 0.83292558 0.15551965
0.58400302 0.58252365 0.15579128
0.58454476 0.33221712 0.15535665
0.33389511 0.58319676 0.15558367
0.83425178 0.33259085 0.15553253
0.33369250 0.83284817 0.15572425
0.08354608 0.08309448 0.15550486
0.08336645 0.83319933 0.15545523
0.83394477 0.08281475 0.15589158
0.42000232 0.41525104 0.23351411
0.41972565 0.16311588 0.23446103
0.16810701 0.41462179 0.23657370
0.66828660 0.16510258 0.23515166
0.16784928 0.66730958 0.23445553
0.91766990 0.91564207 0.23490422
0.91602561 0.66696763 0.23468391
0.66802599 0.91524593 0.23479685
0.16805310 0.16325106 0.23452726
0.91578019 0.41565184 0.23465913
0.91764038 0.16531921 0.23488863
0.66807302 0.41538834 0.23496744
0.41812732 0.91470788 0.23483715
0.41803280 0.66559606 0.23531256
0.16780618 0.91529030 0.23477848
0.66732332 0.66561191 0.23492587
0.47522089 0.35133491 0.33110544
0.39603720 0.51142594 0.31711983
0.25074227 0.43080256 0.32314590
0.08576316 0.50955167 0.32099823
0.38669613 0.43920559 0.33416937
0.16874944 0.42064255 0.31389050
0.52927991 0.46894568 0.40415468
0.28252323 0.59878103 0.43040986
0.40186280 0.46780004 0.41609294
position of ions in cartesian coordinates (Angst):
11.08776598 6.40213534 29.03703025
9.70226348 8.80179814 29.03691578
8.31684324 6.40208041 29.03736290
6.93050023 8.80223961 29.03509042
12.47316222 4.00090297 29.03696081
11.08640923 1.60018995 29.03458403
9.70216736 4.00116250 29.03510407
2.77220478 1.60069730 29.03683559
15.24568032 8.80377682 29.03537251
13.85966710 6.40297384 29.03721763
12.47414757 8.80236271 29.03514997
5.54489716 6.40271892 29.03766678
8.31787127 1.60028098 29.03482226
6.93155266 4.00115626 29.03750438
5.54561904 1.60038938 29.03713425
4.15880118 4.00144959 29.03537920
12.47360054 7.19974212 2.27541991
11.08928395 4.80193828 2.27485019
9.70248017 7.20103362 2.27905756
2.77652152 4.79793779 2.28386922
5.54336119 0.00012156 2.27494490
4.15725178 2.40449564 2.28230010
2.77439744 0.00061863 2.27413840
1.39360603 2.40408124 2.27928184
8.31686125 4.80239377 2.27452131
6.93164307 7.20128547 2.27496698
5.54054539 4.79870275 2.28128297
4.15867700 7.19553819 2.27745997
9.70383277 2.39867682 2.27482956
8.31770630 0.00130341 2.27499835
6.92567239 2.40278148 2.27678159
0.00103485 0.00150821 2.27417094
5.53571804 3.19880919 4.53640280
4.16117144 5.58859749 4.54293262
2.78584827 3.20213104 4.54949149
12.47490664 5.59697492 4.52517607
6.93674027 0.79704759 4.51886386
11.09294850 7.99692961 4.52257530
4.16039259 0.79205019 4.52261627
13.86528466 7.99736581 4.51822064
9.70397380 5.59312240 4.52611214
8.32241828 3.18979498 4.51348509
6.93478377 5.59958529 4.52008057
11.09296680 3.19338337 4.51859483
8.31646755 7.99662255 4.52416476
1.38689713 0.79783473 4.51779095
5.54307431 7.99999423 4.51634908
9.70494169 0.79514889 4.52902610
6.95844709 3.98704824 6.78414767
5.55768103 1.56616316 6.81165797
4.16222077 3.98100647 6.87303613
8.32446459 1.58523854 6.83172244
5.56012547 6.40719765 6.81149819
15.24993043 8.79157125 6.82453371
13.85318603 6.40391440 6.81813318
12.47995738 8.78776770 6.82141436
2.76816200 1.56746110 6.81358212
12.45730857 3.99089654 6.81741326
11.09022589 1.58731852 6.82408079
9.70954325 3.98836653 6.82637041
9.70637317 8.78260159 6.82258517
8.32438632 6.39074522 6.83639697
6.93431634 8.78819372 6.82088066
11.08833325 6.39089741 6.82516270
7.21633398 3.37335515 9.61941100
7.22588895 4.91047511 9.21309532
5.16808692 4.13636674 9.38816718
3.77552178 4.89247923 9.32577219
6.72197554 4.21704874 9.70842555
4.20271910 4.03881502 9.11927550
8.46765035 4.50259932 11.74166747
6.45161949 5.74921824 12.50444373
7.04863880 4.49159941 12.08850270
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4766 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4216589E+04 (-0.2538213E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.905039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000070 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211214
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -400038.14865685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78389154
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00201779
eigenvalues EBANDS = 2458.45229686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.58851195 eV
energy without entropy = 4216.58649416 energy(sigma->0) = 4216.58783935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4322147E+04 (-0.3927513E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.905039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000070 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211214
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -400038.14865685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78389154
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00195610
eigenvalues EBANDS = -1863.69117269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.55893149 eV
energy without entropy = -105.55697539 energy(sigma->0) = -105.55827946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3215586E+03 (-0.3007698E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.905039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000070 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211214
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -400038.14865685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78389154
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01396449
eigenvalues EBANDS = -2185.26573630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.11757451 eV
energy without entropy = -427.13153899 energy(sigma->0) = -427.12222934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8529297E+01 (-0.8430127E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.905039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000070 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211214
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -400038.14865685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78389154
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01524362
eigenvalues EBANDS = -2193.79631283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.64687191 eV
energy without entropy = -435.66211553 energy(sigma->0) = -435.65195311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2838741E+00 (-0.2832563E+00)
number of electron 674.0000014 magnetization 69.8818929
augmentation part 188.3668192 magnetization 53.6054735
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.905039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99896E+01 rms(broyden)= 0.99892E+01
rms(prec ) = 0.10064E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211214
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -400038.14865685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78389154
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01524831
eigenvalues EBANDS = -2194.08019164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.93074602 eV
energy without entropy = -435.94599434 energy(sigma->0) = -435.93582879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4835607E+02 (-0.1088419E+02)
number of electron 674.0000015 magnetization 67.0742399
augmentation part 199.5607966 magnetization 50.6715837
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.787585 electrons x Angstroem
Tr[quadrupol] -14385.272572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018147 eV
added-field ion interaction 11.921771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72277E+01 rms(broyden)= 0.72270E+01
rms(prec ) = 0.77023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.55580674
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399180.61886259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.92506255
PAW double counting = 52101.47423822 -50393.57592349
entropy T*S EENTRO = 0.01642375
eigenvalues EBANDS = -2930.34634902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.57467707 eV
energy without entropy = -387.59110082 energy(sigma->0) = -387.58015165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11215
total energy-change (2. order) :-0.3750679E+03 (-0.4017194E+02)
number of electron 674.0000013 magnetization 65.4784129
augmentation part 182.4928734 magnetization 46.9308134
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.347667 electrons x Angstroem
Tr[quadrupol] -14408.411873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.178791 eV
added-field ion interaction -133.963633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14172E+02 rms(broyden)= 0.14172E+02
rms(prec ) = 0.18964E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
1.0764 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1218.50975792
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -400124.83876554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41341590
PAW double counting = 56090.27374990 -54415.73178102
entropy T*S EENTRO = 0.00057485
eigenvalues EBANDS = -2172.26447801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -762.64259924 eV
energy without entropy = -762.64317409 energy(sigma->0) = -762.64279086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10083
total energy-change (2. order) : 0.2640725E+03 (-0.1158918E+02)
number of electron 674.0000014 magnetization 62.6445627
augmentation part 196.2101384 magnetization 49.9682577
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.397508 electrons x Angstroem
Tr[quadrupol] -14405.783713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.168162 eV
added-field ion interaction 64.904526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90511E+01 rms(broyden)= 0.90508E+01
rms(prec ) = 0.10367E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
1.4257 0.3491 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.38854639
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399824.59050612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66929262
PAW double counting = 58052.66297845 -56402.71205627
entropy T*S EENTRO = 0.01021791
eigenvalues EBANDS = -2383.99352659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.57012685 eV
energy without entropy = -498.58034476 energy(sigma->0) = -498.57353282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.9858104E+02 (-0.6966043E+01)
number of electron 674.0000014 magnetization 60.2626662
augmentation part 201.1674242 magnetization 48.1762584
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.069883 electrons x Angstroem
Tr[quadrupol] -14383.513567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction -2.308850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51041E+01 rms(broyden)= 0.51038E+01
rms(prec ) = 0.65198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
1.7673 0.5764 0.3976 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.34318922
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399189.42430245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53175310
PAW double counting = 60832.55103547 -59212.86349560
entropy T*S EENTRO = 0.01361754
eigenvalues EBANDS = -2828.13580930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.98908525 eV
energy without entropy = -400.00270279 energy(sigma->0) = -399.99362443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) : 0.8438292E+01 (-0.4266803E+01)
number of electron 674.0000014 magnetization 58.7065536
augmentation part 200.4514345 magnetization 43.3282571
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.800949 electrons x Angstroem
Tr[quadrupol] -14400.771201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094888 eV
added-field ion interaction -54.128065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45061E+01 rms(broyden)= 0.45058E+01
rms(prec ) = 0.61554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
1.9307 0.6298 0.3680 0.3680 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.42922970
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399624.32113205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14642904
PAW double counting = 61438.48261191 -59813.34766662
entropy T*S EENTRO = -0.00938109
eigenvalues EBANDS = -2339.92581137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.55079371 eV
energy without entropy = -391.54141262 energy(sigma->0) = -391.54766668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10222
total energy-change (2. order) : 0.5447269E+01 (-0.2176851E+01)
number of electron 674.0000015 magnetization 56.8805718
augmentation part 200.1186354 magnetization 41.9880464
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.190306 electrons x Angstroem
Tr[quadrupol] -14411.130583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001060 eV
added-field ion interaction -5.719712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44026E+01 rms(broyden)= 0.44023E+01
rms(prec ) = 0.57334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
2.2347 0.7236 0.4050 0.4050 0.1302 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.93141053
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399838.75342351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.58442566
PAW double counting = 61934.43928179 -60311.04543679
entropy T*S EENTRO = -0.00552074
eigenvalues EBANDS = -2168.24918833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.10352461 eV
energy without entropy = -386.09800387 energy(sigma->0) = -386.10168437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9976
total energy-change (2. order) : 0.1107295E+02 (-0.7383698E+00)
number of electron 674.0000015 magnetization 56.0520344
augmentation part 200.6362174 magnetization 40.7490057
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.479262 electrons x Angstroem
Tr[quadrupol] -14402.454104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006720 eV
added-field ion interaction 14.404364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26651E+01 rms(broyden)= 0.26645E+01
rms(prec ) = 0.32774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
2.0611 0.6592 0.6592 0.3589 0.3589 0.1293 0.2297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.04982673
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399660.04498738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25104264
PAW double counting = 62696.29876607 -61081.97386598
entropy T*S EENTRO = -0.01042620
eigenvalues EBANDS = -2344.59585952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.03057687 eV
energy without entropy = -375.02015067 energy(sigma->0) = -375.02710147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) : 0.2688950E+00 (-0.2965041E+00)
number of electron 674.0000015 magnetization 55.3716881
augmentation part 200.9587010 magnetization 39.1987493
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.599443 electrons x Angstroem
Tr[quadrupol] -14398.871633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010512 eV
added-field ion interaction 14.439387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21802E+01 rms(broyden)= 0.21801E+01
rms(prec ) = 0.27828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5982
2.0659 0.5815 0.5815 0.4699 0.3700 0.3700 0.1296 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.08105656
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399572.00111807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.90864114
PAW double counting = 62259.20195706 -60640.83945481
entropy T*S EENTRO = -0.00394416
eigenvalues EBANDS = -2436.10374640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.76168191 eV
energy without entropy = -374.75773775 energy(sigma->0) = -374.76036719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.2556409E+00 (-0.1317480E+00)
number of electron 674.0000015 magnetization 53.9372892
augmentation part 200.9855344 magnetization 38.1865639
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.593855 electrons x Angstroem
Tr[quadrupol] -14396.252402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010317 eV
added-field ion interaction 21.392177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14124E+01 rms(broyden)= 0.14124E+01
rms(prec ) = 0.16203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6235
2.1269 0.7805 0.7805 0.6119 0.3674 0.3674 0.1295 0.2406 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.03404163
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399512.57999348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.59140056
PAW double counting = 62229.40188046 -60610.72552107
entropy T*S EENTRO = -0.01018651
eigenvalues EBANDS = -2500.72387112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.01732276 eV
energy without entropy = -375.00713625 energy(sigma->0) = -375.01392726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.3733489E+01 (-0.1176714E+00)
number of electron 674.0000014 magnetization 51.5702605
augmentation part 201.0944355 magnetization 35.5789406
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.594364 electrons x Angstroem
Tr[quadrupol] -14392.808921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010335 eV
added-field ion interaction 35.597460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13231E+01 rms(broyden)= 0.13230E+01
rms(prec ) = 0.15347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
2.0884 0.8946 0.8946 0.5703 0.5703 0.3636 0.3636 0.1295 0.2152 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.23930722
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399439.03715427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.42824178
PAW double counting = 62347.67488038 -60730.27606394
entropy T*S EENTRO = -0.00437162
eigenvalues EBANDS = -2587.77057770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75081137 eV
energy without entropy = -378.74643975 energy(sigma->0) = -378.74935416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.5980192E+01 (-0.1449232E+00)
number of electron 674.0000014 magnetization 49.5998685
augmentation part 200.7379756 magnetization 34.7928126
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.618046 electrons x Angstroem
Tr[quadrupol] -14393.099910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011175 eV
added-field ion interaction 46.235900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16238E+01 rms(broyden)= 0.16238E+01
rms(prec ) = 0.20097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
1.7354 1.3367 0.8696 0.7227 0.7227 0.3470 0.3470 0.3478 0.1295 0.2324
0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.87690698
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399463.44781102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.46587855
PAW double counting = 62340.33717065 -60721.61959780
entropy T*S EENTRO = -0.02448909
eigenvalues EBANDS = -2578.31398884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.73100382 eV
energy without entropy = -384.70651473 energy(sigma->0) = -384.72284079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10607
total energy-change (2. order) :-0.1973365E+01 (-0.1060877E+00)
number of electron 674.0000014 magnetization 47.3075109
augmentation part 200.3784681 magnetization 31.6725710
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.551144 electrons x Angstroem
Tr[quadrupol] -14394.306456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008887 eV
added-field ion interaction 26.431261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10653E+01 rms(broyden)= 0.10653E+01
rms(prec ) = 0.13177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6674
1.8222 1.8222 0.8502 0.7178 0.7178 0.5930 0.3507 0.3507 0.1295 0.2439
0.2189 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.07455693
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399528.02613028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99252231
PAW double counting = 62210.17748926 -60588.90047314
entropy T*S EENTRO = -0.00658264
eigenvalues EBANDS = -2497.01067811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.70436891 eV
energy without entropy = -386.69778626 energy(sigma->0) = -386.70217469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10826
total energy-change (2. order) :-0.3968951E+01 (-0.9705551E-01)
number of electron 674.0000014 magnetization 44.5166636
augmentation part 200.2095147 magnetization 29.7372058
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.529251 electrons x Angstroem
Tr[quadrupol] -14395.440247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008195 eV
added-field ion interaction 19.064965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75440E+00 rms(broyden)= 0.75437E+00
rms(prec ) = 0.85110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
1.9788 1.9788 0.9775 0.6857 0.6857 0.6215 0.3584 0.3584 0.3589 0.1295
0.2428 0.2176 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.70895225
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399566.20930401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.87735364
PAW double counting = 62185.81382152 -60563.94357980
entropy T*S EENTRO = -0.00559379
eigenvalues EBANDS = -2452.90989690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.67332032 eV
energy without entropy = -390.66772653 energy(sigma->0) = -390.67145572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.3849847E+01 (-0.9347946E-01)
number of electron 674.0000014 magnetization 40.7622914
augmentation part 200.2882488 magnetization 26.8607608
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.586972 electrons x Angstroem
Tr[quadrupol] -14395.866363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010080 eV
added-field ion interaction 31.652090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60333E+00 rms(broyden)= 0.60332E+00
rms(prec ) = 0.64822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7195
2.1646 2.1646 1.0490 0.7302 0.7302 0.8600 0.5544 0.3563 0.3563 0.3275
0.1295 0.2397 0.2203 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.29419252
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399556.73511696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.10689171
PAW double counting = 62178.85656218 -60557.55179701
entropy T*S EENTRO = -0.01297758
eigenvalues EBANDS = -2475.47584887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.52316725 eV
energy without entropy = -394.51018966 energy(sigma->0) = -394.51884139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11806
total energy-change (2. order) :-0.4193982E+01 (-0.1568782E+00)
number of electron 674.0000014 magnetization 37.8841831
augmentation part 200.4638452 magnetization 25.5559758
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.661416 electrons x Angstroem
Tr[quadrupol] -14395.064681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012798 eV
added-field ion interaction 37.639856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71791E+00 rms(broyden)= 0.71790E+00
rms(prec ) = 0.78578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7183
2.2529 2.2529 1.0591 1.0591 0.7480 0.7480 0.4387 0.4387 0.3549 0.3549
0.1295 0.2983 0.2334 0.2183 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.27924008
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399521.84267792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.41543441
PAW double counting = 62120.42970125 -60499.58217193
entropy T*S EENTRO = -0.01587628
eigenvalues EBANDS = -2517.39572566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.71714929 eV
energy without entropy = -398.70127301 energy(sigma->0) = -398.71185719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11316
total energy-change (2. order) :-0.2323358E+01 (-0.8879198E-01)
number of electron 674.0000014 magnetization 35.1388756
augmentation part 200.5057152 magnetization 23.9009545
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.685849 electrons x Angstroem
Tr[quadrupol] -14394.724639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013761 eV
added-field ion interaction 39.030312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72754E+00 rms(broyden)= 0.72753E+00
rms(prec ) = 0.81466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7403
2.6503 2.1803 1.1688 1.1688 0.7227 0.7227 0.5873 0.5873 0.3536 0.3536
0.1295 0.3426 0.1895 0.2201 0.2338 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.66873300
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399506.73491098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.01256623
PAW double counting = 62065.83802595 -60444.97694306
entropy T*S EENTRO = -0.01500666
eigenvalues EBANDS = -2534.82789832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.04050707 eV
energy without entropy = -401.02550042 energy(sigma->0) = -401.03550485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11433
total energy-change (2. order) :-0.2331062E+01 (-0.7277901E-01)
number of electron 674.0000014 magnetization 30.2239666
augmentation part 200.4276803 magnetization 19.9078153
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.668876 electrons x Angstroem
Tr[quadrupol] -14394.663519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013089 eV
added-field ion interaction 34.073035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73704E+00 rms(broyden)= 0.73704E+00
rms(prec ) = 0.84709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8264
3.8662 2.2174 1.3926 1.3926 0.7018 0.7018 0.6764 0.6764 0.3549 0.3549
0.4352 0.1295 0.2971 0.2416 0.2194 0.1885 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.71212814
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399507.22520669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.45109542
PAW double counting = 62009.59543115 -60388.45716875
entropy T*S EENTRO = -0.01181321
eigenvalues EBANDS = -2530.43096215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.37156932 eV
energy without entropy = -403.35975611 energy(sigma->0) = -403.36763159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12417
total energy-change (2. order) :-0.3574018E+01 (-0.1584013E+00)
number of electron 674.0000014 magnetization 25.8044907
augmentation part 200.2417722 magnetization 17.4191547
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.562707 electrons x Angstroem
Tr[quadrupol] -14395.509000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009263 eV
added-field ion interaction 26.985802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80047E+00 rms(broyden)= 0.80046E+00
rms(prec ) = 0.96610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
5.4514 2.3107 1.4716 1.4716 0.7155 0.7155 0.6982 0.6982 0.5944 0.3546
0.3546 0.1295 0.3304 0.2948 0.2360 0.2194 0.1895 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.62872046
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399524.60386100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.91830713
PAW double counting = 61912.37851057 -60290.74397419
entropy T*S EENTRO = -0.02221103
eigenvalues EBANDS = -2507.49600596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.94558726 eV
energy without entropy = -406.92337623 energy(sigma->0) = -406.93818358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12128
total energy-change (2. order) :-0.2251205E+01 (-0.1002928E+00)
number of electron 674.0000014 magnetization 23.4088197
augmentation part 200.1156412 magnetization 17.0917208
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.393306 electrons x Angstroem
Tr[quadrupol] -14397.200806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004526 eV
added-field ion interaction 15.341363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76959E+00 rms(broyden)= 0.76958E+00
rms(prec ) = 0.90853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
5.7511 2.3581 1.4903 1.4903 0.7187 0.7187 0.7086 0.7086 0.5793 0.3546
0.3546 0.3130 0.3067 0.1295 0.2343 0.2195 0.1909 0.1909 0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.98902012
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399556.24493885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.14246048
PAW double counting = 61819.88141118 -60197.93762110
entropy T*S EENTRO = -0.02286034
eigenvalues EBANDS = -2464.99919012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.19679185 eV
energy without entropy = -409.17393151 energy(sigma->0) = -409.18917174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11090
total energy-change (2. order) :-0.9722381E+00 (-0.2498016E-01)
number of electron 674.0000014 magnetization 23.2489209
augmentation part 200.0642330 magnetization 17.9481507
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.307572 electrons x Angstroem
Tr[quadrupol] -14399.178023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002768 eV
added-field ion interaction 23.927073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66661E+00 rms(broyden)= 0.66661E+00
rms(prec ) = 0.76411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8526
5.7328 2.3540 1.4881 1.4881 0.7186 0.7186 0.7082 0.7082 0.5852 0.3546
0.3546 0.3161 0.3075 0.1295 0.2339 0.2196 0.1916 0.1916 0.1708 0.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.57648807
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399575.78608032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27265847
PAW double counting = 61762.35840384 -60140.16066339
entropy T*S EENTRO = -0.02265949
eigenvalues EBANDS = -2454.40210393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16902998 eV
energy without entropy = -410.14637049 energy(sigma->0) = -410.16147681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10945
total energy-change (2. order) :-0.3246802E+00 (-0.1929814E-02)
number of electron 674.0000014 magnetization 23.1497644
augmentation part 200.0601173 magnetization 17.9287988
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.324464 electrons x Angstroem
Tr[quadrupol] -14399.661916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003080 eV
added-field ion interaction 32.017777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64723E+00 rms(broyden)= 0.64723E+00
rms(prec ) = 0.73420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
5.7797 2.3617 1.4903 1.4903 0.7178 0.7178 0.7092 0.7092 0.5848 0.3546
0.3546 0.2757 0.2757 0.1295 0.3272 0.2995 0.2350 0.2195 0.1969 0.1910
0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.66687985
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399577.36948778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.93973271
PAW double counting = 61759.53688119 -60137.32917898
entropy T*S EENTRO = -0.02327811
eigenvalues EBANDS = -2460.91018585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49371020 eV
energy without entropy = -410.47043209 energy(sigma->0) = -410.48595083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) :-0.1399951E+00 (-0.4442968E-03)
number of electron 674.0000014 magnetization 22.8677056
augmentation part 200.0583149 magnetization 17.6966606
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.334992 electrons x Angstroem
Tr[quadrupol] -14399.777665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003283 eV
added-field ion interaction 36.055133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64191E+00 rms(broyden)= 0.64191E+00
rms(prec ) = 0.72508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8110
5.7551 2.3553 1.4896 1.4896 0.7183 0.7183 0.7075 0.7075 0.5806 0.2983
0.3546 0.3546 0.2705 0.2705 0.1295 0.3240 0.2983 0.2354 0.2194 0.1904
0.1951 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.70403278
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399578.03050578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.79690980
PAW double counting = 61757.65946727 -60135.44511545
entropy T*S EENTRO = -0.02331870
eigenvalues EBANDS = -2464.29010194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63370527 eV
energy without entropy = -410.61038656 energy(sigma->0) = -410.62593237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) :-0.1373260E+00 (-0.2815261E-03)
number of electron 674.0000014 magnetization 22.5517784
augmentation part 200.0609373 magnetization 17.5245178
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.323660 electrons x Angstroem
Tr[quadrupol] -14399.837808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003065 eV
added-field ion interaction 36.766822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67860E+00 rms(broyden)= 0.67860E+00
rms(prec ) = 0.78233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
5.5172 2.3091 1.5139 1.4741 1.4741 0.7196 0.7196 0.7054 0.7054 0.5841
0.4884 0.4884 0.3548 0.3548 0.3381 0.1295 0.2979 0.2200 0.2324 0.2324
0.1885 0.1920 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.41593956
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399577.61259691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68985503
PAW double counting = 61751.25216943 -60129.02911967
entropy T*S EENTRO = -0.02123913
eigenvalues EBANDS = -2465.46096631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.77103122 eV
energy without entropy = -410.74979210 energy(sigma->0) = -410.76395151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.1157282E-01 (-0.4871324E-03)
number of electron 674.0000014 magnetization 21.7217820
augmentation part 200.0612501 magnetization 16.8376584
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.242776 electrons x Angstroem
Tr[quadrupol] -14399.211413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001724 eV
added-field ion interaction 17.437688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74479E+00 rms(broyden)= 0.74479E+00
rms(prec ) = 0.88804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8375
5.7744 2.2647 1.4679 1.4679 0.8726 0.8726 0.7344 0.7344 0.6806 0.6806
0.6068 0.6068 0.6046 0.3548 0.3548 0.3533 0.1295 0.2978 0.2433 0.2377
0.2195 0.1889 0.1922 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.08814645
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399578.25811765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.76106574
PAW double counting = 61745.48537479 -60123.25300353
entropy T*S EENTRO = -0.01775742
eigenvalues EBANDS = -2445.58323919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78260404 eV
energy without entropy = -410.76484662 energy(sigma->0) = -410.77668490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15356
total energy-change (2. order) : 0.4450906E-01 (-0.4799258E-02)
number of electron 674.0000014 magnetization 22.5271533
augmentation part 200.0203400 magnetization 18.1220399
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.269450 electrons x Angstroem
Tr[quadrupol] -14400.241214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002124 eV
added-field ion interaction 13.725972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54651E+00 rms(broyden)= 0.54651E+00
rms(prec ) = 0.55518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8305
5.7579 2.2684 1.8008 1.4603 1.4603 0.7348 0.7348 0.6732 0.6732 0.5947
0.5947 0.6071 0.3363 0.3363 0.3548 0.3548 0.3509 0.1295 0.2983 0.2429
0.2385 0.2194 0.1889 0.1922 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.37603033
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399597.71599623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63933379
PAW double counting = 61743.23616827 -60120.98611338
entropy T*S EENTRO = -0.02364561
eigenvalues EBANDS = -2422.25879892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73809498 eV
energy without entropy = -410.71444937 energy(sigma->0) = -410.73021311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14453
total energy-change (2. order) :-0.9235671E+00 (-0.3073738E-02)
number of electron 674.0000014 magnetization 25.0665558
augmentation part 200.0552228 magnetization 20.1476356
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.227013 electrons x Angstroem
Tr[quadrupol] -14399.042825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001508 eV
added-field ion interaction 9.532237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69756E+00 rms(broyden)= 0.69756E+00
rms(prec ) = 0.80666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8863
5.7872 3.3219 2.2559 1.4468 1.4468 0.7450 0.7450 0.5486 0.5486 0.6478
0.6478 0.6644 0.6644 0.6043 0.3549 0.3549 0.3554 0.1295 0.2970 0.2396
0.2397 0.2397 0.2190 0.1889 0.1921 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.18291214
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399583.02362278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.87200518
PAW double counting = 61747.69284448 -60125.49036077
entropy T*S EENTRO = -0.01991711
eigenvalues EBANDS = -2432.87045003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66166212 eV
energy without entropy = -411.64174501 energy(sigma->0) = -411.65502308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16772
total energy-change (2. order) : 0.9101850E+00 (-0.1083843E-01)
number of electron 674.0000014 magnetization 27.1018457
augmentation part 200.1051872 magnetization 20.9617354
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.249658 electrons x Angstroem
Tr[quadrupol] -14397.695504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001823 eV
added-field ion interaction 20.166668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97460E+00 rms(broyden)= 0.97459E+00
rms(prec ) = 0.12369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9161
5.6849 4.7134 2.2814 1.4524 1.4524 0.7554 0.7554 0.6027 0.6027 0.6834
0.6834 0.6750 0.6750 0.5652 0.3549 0.3549 0.3552 0.1295 0.2945 0.2676
0.2520 0.2383 0.2192 0.1889 0.1921 0.1584 0.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.81702652
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399559.63323380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.30480353
PAW double counting = 61772.81994951 -60150.72757892
entropy T*S EENTRO = -0.01696383
eigenvalues EBANDS = -2467.31040693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75147715 eV
energy without entropy = -410.73451332 energy(sigma->0) = -410.74582254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14937
total energy-change (2. order) : 0.1574955E+01 (-0.4076390E-02)
number of electron 674.0000014 magnetization 25.7162709
augmentation part 200.1146916 magnetization 18.5761352
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.311925 electrons x Angstroem
Tr[quadrupol] -14397.313341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002846 eV
added-field ion interaction 31.711128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99625E+00 rms(broyden)= 0.99625E+00
rms(prec ) = 0.12773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
5.7382 4.0977 2.2628 1.4482 1.4482 0.7519 0.7519 0.5702 0.5702 0.6962
0.6962 0.6722 0.6722 0.5753 0.2403 0.3549 0.3549 0.3592 0.1295 0.2898
0.2898 0.2469 0.2386 0.2192 0.1889 0.1921 0.1595 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.36046399
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399550.34573098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.05188551
PAW double counting = 61789.77164159 -60167.64795310
entropy T*S EENTRO = -0.02367881
eigenvalues EBANDS = -2488.33807695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17652198 eV
energy without entropy = -409.15284318 energy(sigma->0) = -409.16862905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12493
total energy-change (2. order) :-0.2171721E+00 (-0.1423065E-02)
number of electron 674.0000014 magnetization 23.4332846
augmentation part 200.1056160 magnetization 16.9361150
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.262576 electrons x Angstroem
Tr[quadrupol] -14397.245159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002017 eV
added-field ion interaction 17.292949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93539E+00 rms(broyden)= 0.93539E+00
rms(prec ) = 0.11824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
5.8102 2.9435 2.2518 1.4034 1.4457 1.4457 0.7525 0.7525 0.7426 0.7426
0.5636 0.5636 0.6758 0.6758 0.5597 0.3549 0.3549 0.3582 0.1295 0.2825
0.2825 0.2739 0.2372 0.2200 0.2272 0.1888 0.1921 0.1589 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.94311467
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399557.56821733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.63743298
PAW double counting = 61782.86227737 -60160.77730425
entropy T*S EENTRO = -0.01988785
eigenvalues EBANDS = -2466.46603647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39369412 eV
energy without entropy = -409.37380626 energy(sigma->0) = -409.38706483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15325
total energy-change (2. order) :-0.3201421E+00 (-0.4455389E-02)
number of electron 674.0000014 magnetization 16.9222439
augmentation part 200.0826605 magnetization 11.3447030
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.282426 electrons x Angstroem
Tr[quadrupol] -14398.224185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002334 eV
added-field ion interaction 13.544318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71177E+00 rms(broyden)= 0.71177E+00
rms(prec ) = 0.83384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
6.2850 3.8047 3.8047 2.2446 1.4311 1.4311 0.8993 0.8993 0.7223 0.7223
0.5648 0.5648 0.6875 0.6875 0.5304 0.3549 0.3549 0.4283 0.4283 0.3490
0.1295 0.2980 0.2660 0.2426 0.2399 0.2193 0.1889 0.1921 0.1589 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.19416727
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399569.25393661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.91547451
PAW double counting = 61769.20345558 -60147.13082772
entropy T*S EENTRO = -0.02087356
eigenvalues EBANDS = -2450.61622250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71383625 eV
energy without entropy = -409.69296270 energy(sigma->0) = -409.70687840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17522
total energy-change (2. order) :-0.1458935E+01 (-0.2156874E-01)
number of electron 674.0000014 magnetization 6.7932575
augmentation part 200.0335809 magnetization 3.8979798
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.284009 electrons x Angstroem
Tr[quadrupol] -14400.534403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002360 eV
added-field ion interaction 11.925503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56882E+00 rms(broyden)= 0.56879E+00
rms(prec ) = 0.58523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0484
7.4826 4.6384 4.6384 2.2008 1.3973 1.3973 0.9432 0.9432 0.7148 0.7148
0.5552 0.5552 0.6708 0.6708 0.5329 0.5193 0.5193 0.3549 0.3549 0.3572
0.1295 0.2979 0.2801 0.2407 0.2405 0.2194 0.2194 0.1889 0.1921 0.1589
0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.57532607
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399593.13400203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26740368
PAW double counting = 61715.64129506 -60093.44846304
entropy T*S EENTRO = -0.00045503
eigenvalues EBANDS = -2425.06880280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17277134 eV
energy without entropy = -411.17231631 energy(sigma->0) = -411.17261966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17759
total energy-change (2. order) :-0.1472145E+01 (-0.4241675E-01)
number of electron 674.0000014 magnetization -0.5603615
augmentation part 200.0767944 magnetization -1.7620867
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.184909 electrons x Angstroem
Tr[quadrupol] -14403.837132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001000 eV
added-field ion interaction 6.109191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70222E+00 rms(broyden)= 0.70221E+00
rms(prec ) = 0.85062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
10.9508 3.7907 3.7907 2.0924 1.4778 1.4778 0.8476 0.8476 0.7485 0.7485
0.6913 0.6913 0.5452 0.5452 0.6616 0.5713 0.4326 0.4326 0.3549 0.3549
0.3656 0.1295 0.2954 0.2609 0.2193 0.2435 0.2435 0.2335 0.1889 0.1921
0.1589 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.76037318
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399623.80027841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05130537
PAW double counting = 61640.44856758 -60018.30452196
entropy T*S EENTRO = 0.00678906
eigenvalues EBANDS = -2388.80207823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.64491664 eV
energy without entropy = -412.65170570 energy(sigma->0) = -412.64717966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17520
total energy-change (2. order) :-0.6877926E+00 (-0.3588257E-01)
number of electron 674.0000014 magnetization 2.8076829
augmentation part 200.0929073 magnetization 3.3654336
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.150542 electrons x Angstroem
Tr[quadrupol] -14407.329494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000663 eV
added-field ion interaction -3.177089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70331E+00 rms(broyden)= 0.70330E+00
rms(prec ) = 0.79743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
11.5804 3.2025 3.2025 2.0538 1.5938 1.5938 0.9240 0.9240 0.7735 0.7735
0.7252 0.7252 0.5438 0.5438 0.5998 0.5998 0.5311 0.5311 0.3549 0.3549
0.3729 0.1295 0.3036 0.3036 0.2565 0.2414 0.2401 0.2193 0.1921 0.1889
0.1589 0.1706 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47443012
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399668.56017370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35652437
PAW double counting = 61594.98836879 -59973.05382747
entropy T*S EENTRO = 0.00455017
eigenvalues EBANDS = -2334.53750835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33270929 eV
energy without entropy = -413.33725946 energy(sigma->0) = -413.33422601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17517
total energy-change (2. order) :-0.6972928E+00 (-0.2347182E-01)
number of electron 674.0000014 magnetization 6.4996333
augmentation part 199.9975186 magnetization 6.3675985
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.379942 electrons x Angstroem
Tr[quadrupol] -14407.010558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004223 eV
added-field ion interaction -9.152053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41610E+00 rms(broyden)= 0.41607E+00
rms(prec ) = 0.46800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0865
12.6669 2.9721 2.9721 2.0456 1.6560 1.6560 1.0777 1.0777 0.9463 0.9463
0.7166 0.7166 0.5491 0.5491 0.6191 0.6191 0.5410 0.5410 0.4587 0.3549
0.3549 0.3538 0.1295 0.2959 0.2959 0.2466 0.2394 0.2394 0.2193 0.1889
0.1921 0.1589 0.1699 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.49590587
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399676.41516441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59665775
PAW double counting = 61641.18075284 -60019.32259720
entropy T*S EENTRO = 0.00236039
eigenvalues EBANDS = -2320.56284408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03000208 eV
energy without entropy = -414.03236247 energy(sigma->0) = -414.03078888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17695
total energy-change (2. order) :-0.2396438E+01 (-0.2559215E-01)
number of electron 674.0000014 magnetization 6.2384094
augmentation part 199.9833509 magnetization 5.2150891
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.580579 electrons x Angstroem
Tr[quadrupol] -14405.499054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009861 eV
added-field ion interaction -13.984989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96006E+00 rms(broyden)= 0.96003E+00
rms(prec ) = 0.13662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
13.6864 2.8856 2.8856 2.0127 1.6743 1.6743 1.1292 1.1292 0.9692 0.9692
0.7154 0.7154 0.5465 0.5465 0.6563 0.6563 0.5163 0.4833 0.4833 0.3549
0.3549 0.1295 0.3366 0.3242 0.2931 0.2604 0.2413 0.2413 0.2196 0.2241
0.1889 0.1921 0.1589 0.1701 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.65733201
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399656.15291299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08704812
PAW double counting = 61687.37510336 -60065.65886829
entropy T*S EENTRO = 0.01064470
eigenvalues EBANDS = -2336.73971415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42644048 eV
energy without entropy = -416.43708518 energy(sigma->0) = -416.42998871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14384
total energy-change (2. order) : 0.1376154E+01 (-0.2344123E-02)
number of electron 674.0000014 magnetization 5.5044945
augmentation part 199.9979101 magnetization 4.5628705
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.591139 electrons x Angstroem
Tr[quadrupol] -14405.385232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010223 eV
added-field ion interaction -12.475636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10092E+01 rms(broyden)= 0.10092E+01
rms(prec ) = 0.14448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
14.7724 2.7364 2.7364 1.9715 1.7329 1.7329 1.1288 1.1288 1.0140 1.0140
0.7178 0.7178 0.6802 0.6802 0.5407 0.5407 0.5240 0.5240 0.4182 0.4182
0.3549 0.3549 0.3786 0.1295 0.2966 0.2966 0.2591 0.2192 0.2470 0.2368
0.2368 0.1889 0.1921 0.1589 0.1700 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.16632266
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399647.67065877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47391347
PAW double counting = 61704.15825337 -60082.59547178
entropy T*S EENTRO = 0.01163998
eigenvalues EBANDS = -2346.58921262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05028692 eV
energy without entropy = -415.06192691 energy(sigma->0) = -415.05416692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13493
total energy-change (2. order) : 0.4615855E+00 (-0.1759051E-02)
number of electron 674.0000014 magnetization 3.6820857
augmentation part 199.9979150 magnetization 2.8901673
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.559932 electrons x Angstroem
Tr[quadrupol] -14405.682196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009172 eV
added-field ion interaction -11.817029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85814E+00 rms(broyden)= 0.85814E+00
rms(prec ) = 0.12270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
18.4678 2.3852 2.3852 1.9312 1.9312 1.8909 1.4698 1.4698 0.9945 0.9945
0.7230 0.7230 0.7958 0.7958 0.5442 0.5442 0.5847 0.5847 0.5220 0.5220
0.3549 0.3549 0.3793 0.3346 0.1295 0.2930 0.2930 0.2453 0.2397 0.2397
0.2193 0.1921 0.1889 0.1589 0.1745 0.1699 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.82598084
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399647.16953471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55706446
PAW double counting = 61715.51567921 -60094.08515443
entropy T*S EENTRO = 0.01016283
eigenvalues EBANDS = -2347.23782642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58870146 eV
energy without entropy = -414.59886429 energy(sigma->0) = -414.59208907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16837
total energy-change (2. order) : 0.3279197E+00 (-0.1255242E-01)
number of electron 674.0000014 magnetization 3.7671273
augmentation part 200.0337815 magnetization 3.3772353
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.444532 electrons x Angstroem
Tr[quadrupol] -14406.583664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005781 eV
added-field ion interaction -9.381575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34939E+00 rms(broyden)= 0.34935E+00
rms(prec ) = 0.47057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
19.0406 2.8370 2.8370 1.8911 1.8419 1.8419 1.4343 1.4343 0.9368 0.9368
0.7218 0.7218 0.7792 0.7792 0.5448 0.5448 0.5619 0.5619 0.5597 0.5597
0.3549 0.3549 0.4422 0.3651 0.1295 0.3064 0.2972 0.2659 0.2193 0.2454
0.2380 0.2380 0.1889 0.1921 0.1760 0.1698 0.1589 0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.26482662
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399643.91641950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95697170
PAW double counting = 61744.57758543 -60123.48961745
entropy T*S EENTRO = 0.00171859
eigenvalues EBANDS = -2351.65077396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.26078181 eV
energy without entropy = -414.26250040 energy(sigma->0) = -414.26135467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15444
total energy-change (2. order) :-0.8656523E+00 (-0.4340371E-02)
number of electron 674.0000014 magnetization 3.0278872
augmentation part 200.0454186 magnetization 2.5659461
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.429433 electrons x Angstroem
Tr[quadrupol] -14406.610934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005395 eV
added-field ion interaction -9.062922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22770E+00 rms(broyden)= 0.22769E+00
rms(prec ) = 0.30171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
19.4067 2.9539 2.9539 1.8900 1.8900 1.7620 1.3272 1.3272 0.8987 0.8987
0.8002 0.8002 0.7253 0.7253 0.7124 0.7124 0.5444 0.5444 0.5562 0.4919
0.4919 0.3549 0.3549 0.4124 0.3584 0.1295 0.2988 0.2988 0.2578 0.2193
0.2420 0.2402 0.2350 0.1889 0.1921 0.1760 0.1699 0.1588 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.58386515
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399639.04419148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98195372
PAW double counting = 61747.70011797 -60126.63486722
entropy T*S EENTRO = 0.00212918
eigenvalues EBANDS = -2356.71036816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12643408 eV
energy without entropy = -415.12856326 energy(sigma->0) = -415.12714380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14122
total energy-change (2. order) :-0.7474937E+00 (-0.2536551E-02)
number of electron 674.0000014 magnetization 1.9520804
augmentation part 200.0535622 magnetization 1.6097446
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.440107 electrons x Angstroem
Tr[quadrupol] -14406.995674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005667 eV
added-field ion interaction -9.288194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16420E+00 rms(broyden)= 0.16420E+00
rms(prec ) = 0.21042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
20.1992 2.8992 2.8992 2.0521 2.0521 1.6321 1.3459 1.3459 0.9490 0.9490
0.9182 0.9182 0.7205 0.7205 0.7568 0.7568 0.5448 0.5448 0.5228 0.5228
0.5417 0.5417 0.3549 0.3549 0.3734 0.3423 0.1295 0.2971 0.2971 0.2540
0.2193 0.2434 0.2394 0.2323 0.1889 0.1921 0.1762 0.1699 0.1589 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.35832221
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399641.19831005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20062624
PAW double counting = 61739.97891001 -60118.89142987
entropy T*S EENTRO = 0.00278209
eigenvalues EBANDS = -2354.31975518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87392779 eV
energy without entropy = -415.87670988 energy(sigma->0) = -415.87485516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14430
total energy-change (2. order) :-0.6141157E+00 (-0.2904301E-02)
number of electron 674.0000014 magnetization 1.2968582
augmentation part 200.0615625 magnetization 1.1574303
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.417316 electrons x Angstroem
Tr[quadrupol] -14407.365737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005095 eV
added-field ion interaction -8.807201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11133E+00 rms(broyden)= 0.11132E+00
rms(prec ) = 0.12330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
21.1570 2.8496 2.8496 2.3118 2.3118 1.5708 1.3754 1.3754 1.0325 1.0325
0.9787 0.9787 0.7211 0.7211 0.7759 0.7759 0.5448 0.5448 0.5836 0.5836
0.5217 0.5217 0.3549 0.3549 0.4134 0.3594 0.1295 0.3110 0.2957 0.2957
0.2523 0.2193 0.2441 0.2392 0.2327 0.1889 0.1921 0.1762 0.1699 0.1589
0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.83988685
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399640.49275108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53333870
PAW double counting = 61739.66926050 -60118.61194150
entropy T*S EENTRO = 0.00306282
eigenvalues EBANDS = -2355.42382652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48804346 eV
energy without entropy = -416.49110629 energy(sigma->0) = -416.48906440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13764
total energy-change (2. order) :-0.4880772E+00 (-0.2280619E-02)
number of electron 674.0000014 magnetization 1.1711241
augmentation part 200.0713720 magnetization 1.1570641
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.392617 electrons x Angstroem
Tr[quadrupol] -14406.959520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004510 eV
added-field ion interaction -18.828787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15871E+00 rms(broyden)= 0.15871E+00
rms(prec ) = 0.20721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
21.5686 2.9140 2.9140 2.3908 2.3908 1.5715 1.4061 1.4061 1.0754 1.0754
1.0088 1.0088 0.7216 0.7216 0.7686 0.7686 0.5448 0.5448 0.6154 0.5476
0.5476 0.5307 0.5307 0.3549 0.3549 0.3708 0.3431 0.1295 0.2976 0.2976
0.2563 0.2193 0.2477 0.2431 0.2398 0.2335 0.1889 0.1921 0.1762 0.1699
0.1589 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.81888528
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399634.22403446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01588514
PAW double counting = 61744.31300729 -60123.30799013
entropy T*S EENTRO = 0.00340474
eigenvalues EBANDS = -2351.59020524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97612062 eV
energy without entropy = -416.97952535 energy(sigma->0) = -416.97725553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12598
total energy-change (2. order) :-0.1906210E-02 (-0.1299356E-02)
number of electron 674.0000014 magnetization 1.2148390
augmentation part 200.0821521 magnetization 1.2124903
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.371205 electrons x Angstroem
Tr[quadrupol] -14406.427733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004031 eV
added-field ion interaction -23.339636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18027E+00 rms(broyden)= 0.18027E+00
rms(prec ) = 0.24317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
21.8235 3.0262 3.0262 2.4905 2.4905 1.5438 1.4595 1.4595 1.1124 1.1124
1.0279 1.0279 0.7215 0.7215 0.8028 0.8028 0.5448 0.5448 0.6889 0.6889
0.6086 0.5190 0.5190 0.3549 0.3549 0.4193 0.3649 0.1295 0.3266 0.2953
0.2953 0.2521 0.2193 0.2425 0.2403 0.2324 0.2324 0.1889 0.1921 0.1762
0.1699 0.1589 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.30851501
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399624.16203797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98349692
PAW double counting = 61746.28436933 -60125.28724434
entropy T*S EENTRO = 0.00289754
eigenvalues EBANDS = -2357.10295009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97802683 eV
energy without entropy = -416.98092436 energy(sigma->0) = -416.97899267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13601
total energy-change (2. order) :-0.1143349E+00 (-0.2998738E-02)
number of electron 674.0000014 magnetization 1.2239545
augmentation part 200.0999858 magnetization 1.1785157
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.351121 electrons x Angstroem
Tr[quadrupol] -14405.585751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003607 eV
added-field ion interaction -22.076813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16271E+00 rms(broyden)= 0.16270E+00
rms(prec ) = 0.21472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
21.8917 3.0782 3.0782 2.7003 2.7003 1.5555 1.5555 1.4239 1.1021 1.1021
1.0440 1.0440 0.7211 0.7211 0.8317 0.8317 0.7834 0.7834 0.5448 0.5448
0.5948 0.5258 0.5258 0.4751 0.3549 0.3549 0.3852 0.3567 0.1295 0.3191
0.2959 0.2959 0.2524 0.2438 0.2394 0.2193 0.2307 0.2272 0.1889 0.1921
0.1762 0.1699 0.1589 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.57176289
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399601.47345228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78764317
PAW double counting = 61751.35930572 -60130.37293480
entropy T*S EENTRO = 0.00264749
eigenvalues EBANDS = -2380.96226073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09236177 eV
energy without entropy = -417.09500926 energy(sigma->0) = -417.09324427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13096
total energy-change (2. order) :-0.1572183E+00 (-0.1929338E-02)
number of electron 674.0000014 magnetization 1.8249793
augmentation part 200.1215300 magnetization 1.7387839
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.292596 electrons x Angstroem
Tr[quadrupol] -14404.568227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002505 eV
added-field ion interaction -18.397042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15901E+00 rms(broyden)= 0.15901E+00
rms(prec ) = 0.21064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
20.9664 3.1675 2.6533 2.6533 1.1374 1.1374 1.3992 1.3992 1.0582 1.0582
1.0546 1.0546 0.6395 0.6395 0.7358 0.7358 0.5419 0.5419 0.5569 0.5569
0.4222 0.4222 0.4159 0.0969 0.3717 0.3118 0.3118 0.2988 0.2911 0.1582
0.1607 0.1700 0.1769 0.1924 0.1902 0.2516 0.2455 0.2276 0.2276 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.25263569
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399574.22205620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54638843
PAW double counting = 61763.38105496 -60142.46168973
entropy T*S EENTRO = 0.00216219
eigenvalues EBANDS = -2411.74300217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24958007 eV
energy without entropy = -417.25174226 energy(sigma->0) = -417.25030080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13345
total energy-change (2. order) :-0.5523257E-02 (-0.1673462E-02)
number of electron 674.0000014 magnetization 1.1548515
augmentation part 200.1400214 magnetization 0.8780063
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.194655 electrons x Angstroem
Tr[quadrupol] -14402.985366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001109 eV
added-field ion interaction -11.658235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12214E+00 rms(broyden)= 0.12214E+00
rms(prec ) = 0.14988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
21.6692 3.2975 2.5919 2.5919 1.6573 1.6573 1.1521 1.1521 1.0736 1.0736
0.9775 0.9775 0.6582 0.6582 0.7248 0.7248 0.6054 0.6054 0.5480 0.5480
0.4629 0.4254 0.4254 0.0972 0.3699 0.3440 0.3072 0.3072 0.1582 0.1608
0.1700 0.1769 0.1924 0.1902 0.2918 0.2766 0.2240 0.2297 0.2348 0.2456
0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.99283909
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399537.44967956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45362993
PAW double counting = 61779.54157842 -60158.67292385
entropy T*S EENTRO = 0.00224938
eigenvalues EBANDS = -2455.11772352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25510333 eV
energy without entropy = -417.25735271 energy(sigma->0) = -417.25585312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10682
total energy-change (2. order) :-0.8368228E-01 (-0.2465077E-03)
number of electron 674.0000014 magnetization 0.6357649
augmentation part 200.1555471 magnetization 0.4899670
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.166003 electrons x Angstroem
Tr[quadrupol] -14402.656605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000806 eV
added-field ion interaction -8.456334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11459E+00 rms(broyden)= 0.11459E+00
rms(prec ) = 0.15095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
22.4898 3.3767 2.4581 2.4581 1.7989 1.7989 1.2179 1.2179 1.0855 1.0855
0.6580 0.6580 0.8025 0.8025 0.8677 0.8677 0.8614 0.5526 0.5526 0.5751
0.5751 0.4844 0.4110 0.4110 0.0956 0.3690 0.3485 0.3066 0.3066 0.2920
0.2754 0.1582 0.1608 0.1701 0.1763 0.1924 0.1903 0.2518 0.2460 0.2248
0.2295 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.19504198
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399525.16648577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32616326
PAW double counting = 61774.75363234 -60153.90146162
entropy T*S EENTRO = 0.00197656
eigenvalues EBANDS = -2470.54257913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33878561 eV
energy without entropy = -417.34076217 energy(sigma->0) = -417.33944447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10879
total energy-change (2. order) :-0.5284859E-01 (-0.2550963E-03)
number of electron 674.0000014 magnetization 0.5707577
augmentation part 200.1699434 magnetization 0.5270862
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.130916 electrons x Angstroem
Tr[quadrupol] -14402.200644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction -5.887733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11675E+00 rms(broyden)= 0.11675E+00
rms(prec ) = 0.16063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
22.6396 3.3804 2.4230 2.4230 1.8837 1.8837 1.2440 1.2440 1.0845 1.0845
1.0608 0.8433 0.8433 0.6715 0.6715 0.8186 0.8186 0.6203 0.6203 0.5526
0.5526 0.4924 0.4050 0.4050 0.0886 0.3931 0.3695 0.3148 0.3055 0.3055
0.2913 0.1582 0.1605 0.1701 0.1763 0.1924 0.1903 0.2662 0.2518 0.2459
0.2248 0.2298 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.76394799
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399511.74641615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23849103
PAW double counting = 61770.44957911 -60149.60099784
entropy T*S EENTRO = 0.00181373
eigenvalues EBANDS = -2486.49297884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39163420 eV
energy without entropy = -417.39344793 energy(sigma->0) = -417.39223877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10477
total energy-change (2. order) :-0.1284348E-01 (-0.8077436E-04)
number of electron 674.0000014 magnetization 0.5668990
augmentation part 200.1710731 magnetization 0.5300369
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.115605 electrons x Angstroem
Tr[quadrupol] -14401.791453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction -5.199139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95102E-01 rms(broyden)= 0.95102E-01
rms(prec ) = 0.12994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
22.6658 3.3886 2.3670 2.3670 2.0706 2.0706 1.2867 1.2867 1.1157 1.1157
0.9286 0.9286 0.6796 0.6796 0.9676 0.8101 0.8101 0.5524 0.5524 0.6742
0.6244 0.6244 0.4659 0.4074 0.4074 0.0888 0.3691 0.3630 0.3059 0.3059
0.2985 0.2916 0.1605 0.1582 0.1701 0.1762 0.1924 0.1902 0.2592 0.2520
0.2458 0.2247 0.2294 0.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.45265283
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399503.76707082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20997862
PAW double counting = 61770.73838543 -60149.88448074
entropy T*S EENTRO = 0.00189561
eigenvalues EBANDS = -2495.15076537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40447768 eV
energy without entropy = -417.40637329 energy(sigma->0) = -417.40510955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.5385337E-01 (-0.8338573E-04)
number of electron 674.0000014 magnetization 0.5081933
augmentation part 200.1705867 magnetization 0.4611237
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.092600 electrons x Angstroem
Tr[quadrupol] -14401.270066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -4.164540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78281E-01 rms(broyden)= 0.78280E-01
rms(prec ) = 0.10565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
18.6719 2.7541 2.7541 2.9287 2.1567 1.8875 1.0779 1.0779 1.1866 1.1866
0.7970 0.7970 0.8779 0.8264 0.8264 0.6845 0.6845 0.0227 0.5687 0.4919
0.4919 0.3940 0.3620 0.3620 0.3560 0.1595 0.1586 0.1698 0.1756 0.3235
0.3027 0.1918 0.2083 0.2901 0.2824 0.2262 0.2262 0.2495 0.2495 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48739168
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399494.11307150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14514377
PAW double counting = 61772.85363132 -60151.99774930
entropy T*S EENTRO = 0.00194522
eigenvalues EBANDS = -2505.83054902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45833105 eV
energy without entropy = -417.46027627 energy(sigma->0) = -417.45897946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11235
total energy-change (2. order) :-0.4847315E-01 (-0.1028725E-03)
number of electron 674.0000014 magnetization -0.0991333
augmentation part 200.1704727 magnetization -0.1501226
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.056384 electrons x Angstroem
Tr[quadrupol] -14400.571641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -2.535790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65668E-01 rms(broyden)= 0.65668E-01
rms(prec ) = 0.89378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
19.1669 3.1738 2.5779 2.5779 2.7260 1.7070 1.1850 1.1850 1.4453 1.1205
1.1205 0.8074 0.8074 0.8060 0.8060 0.7330 0.7330 0.5687 0.5109 0.5109
0.0228 0.4487 0.3579 0.3579 0.3794 0.3580 0.1594 0.1587 0.1698 0.1754
0.3133 0.3004 0.2911 0.1917 0.2043 0.2718 0.2262 0.2262 0.2500 0.2500
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11629984
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399480.88625938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08223796
PAW double counting = 61775.57146791 -60154.71618402
entropy T*S EENTRO = 0.00189867
eigenvalues EBANDS = -2520.67119195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50680420 eV
energy without entropy = -417.50870287 energy(sigma->0) = -417.50743709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12109
total energy-change (2. order) :-0.5338112E-01 (-0.2136266E-03)
number of electron 674.0000014 magnetization 0.0507406
augmentation part 200.1779853 magnetization 0.1203272
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.018223 electrons x Angstroem
Tr[quadrupol] -14400.034667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.656455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10052E+00 rms(broyden)= 0.10052E+00
rms(prec ) = 0.14185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
19.1546 4.0933 2.5627 2.5627 2.8057 1.9624 1.4936 1.1964 1.1964 1.1616
1.1616 0.8037 0.8037 0.8027 0.8027 0.7041 0.7041 0.6257 0.5043 0.5043
0.5401 0.0230 0.4003 0.3638 0.3638 0.3602 0.3323 0.3117 0.1587 0.1595
0.1695 0.1756 0.1917 0.1996 0.2948 0.2830 0.2257 0.2257 0.2404 0.2502
0.2502 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99571742
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399467.87483799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01108229
PAW double counting = 61774.51443867 -60153.66628706
entropy T*S EENTRO = 0.00192646
eigenvalues EBANDS = -2535.53715185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56018532 eV
energy without entropy = -417.56211178 energy(sigma->0) = -417.56082747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11851
total energy-change (2. order) :-0.5822439E-01 (-0.1657761E-03)
number of electron 674.0000014 magnetization 0.1535555
augmentation part 200.1740517 magnetization 0.1756000
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.012750 electrons x Angstroem
Tr[quadrupol] -14399.418832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.421252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47202E-01 rms(broyden)= 0.47200E-01
rms(prec ) = 0.64149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
19.1954 5.4132 2.5264 2.5264 2.8156 2.0169 1.6734 1.2467 1.2467 1.1582
1.1582 0.8158 0.8158 0.8332 0.8332 0.7506 0.6854 0.6854 0.0248 0.6114
0.5135 0.5135 0.4925 0.3512 0.3512 0.3767 0.3603 0.1592 0.1585 0.1703
0.1759 0.1928 0.1928 0.3151 0.3069 0.2976 0.2812 0.2261 0.2261 0.2407
0.2503 0.2503 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23092613
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399457.80474008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93175885
PAW double counting = 61779.66290933 -60158.83306450
entropy T*S EENTRO = 0.00191036
eigenvalues EBANDS = -2545.80303656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61840971 eV
energy without entropy = -417.62032006 energy(sigma->0) = -417.61904649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11070
total energy-change (2. order) :-0.5129942E-01 (-0.7220163E-04)
number of electron 674.0000014 magnetization 0.1023458
augmentation part 200.1721521 magnetization 0.0933621
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.008524 electrons x Angstroem
Tr[quadrupol] -14399.047911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.256182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27693E-01 rms(broyden)= 0.27692E-01
rms(prec ) = 0.34495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
19.6999 6.0294 2.4915 2.4915 2.8076 1.9229 1.9229 1.2578 1.2578 1.1305
1.1305 0.8656 0.8656 0.8880 0.8880 0.6833 0.6833 0.6876 0.6876 0.0248
0.5236 0.5236 0.5076 0.5076 0.3486 0.3486 0.3758 0.3621 0.1591 0.1585
0.1703 0.1761 0.1923 0.1952 0.3138 0.3057 0.2973 0.2822 0.2261 0.2261
0.2402 0.2503 0.2503 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39599809
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399452.18573094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87646837
PAW double counting = 61782.43818647 -60161.61982013
entropy T*S EENTRO = 0.00172443
eigenvalues EBANDS = -2551.57146218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66970913 eV
energy without entropy = -417.67143356 energy(sigma->0) = -417.67028394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.3846758E-01 (-0.3835316E-04)
number of electron 674.0000014 magnetization 0.0329638
augmentation part 200.1723504 magnetization 0.0286694
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.009813 electrons x Angstroem
Tr[quadrupol] -14398.838661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.294942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17290E-01 rms(broyden)= 0.17288E-01
rms(prec ) = 0.18032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
8.7416 6.2791 2.6062 2.1754 2.1754 1.9208 1.1661 1.0796 1.0796 0.9800
0.9800 0.7919 0.7919 1.0555 0.7844 0.6489 0.6489 0.0185 0.4646 0.4646
0.5106 0.5106 0.3685 0.3456 0.3456 0.3327 0.1598 0.1581 0.1698 0.1766
0.1934 0.3089 0.2954 0.2821 0.2257 0.2257 0.2326 0.2508 0.2508 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35723717
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399448.91577143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83424960
PAW double counting = 61781.81709125 -60161.00336321
entropy T*S EENTRO = 0.00171290
eigenvalues EBANDS = -2554.79425976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70817671 eV
energy without entropy = -417.70988961 energy(sigma->0) = -417.70874768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) :-0.2587785E-01 (-0.3839066E-04)
number of electron 674.0000014 magnetization 0.0298498
augmentation part 200.1730217 magnetization 0.0384275
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.015763 electrons x Angstroem
Tr[quadrupol] -14398.710927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.473756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18919E-01 rms(broyden)= 0.18918E-01
rms(prec ) = 0.25513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
9.4530 6.4202 2.1734 2.1734 2.6010 1.9949 1.3675 1.0786 1.0786 0.9957
0.9957 1.0404 0.8165 0.8165 0.7610 0.6616 0.6616 0.0180 0.5360 0.5360
0.4341 0.4341 0.3813 0.3573 0.3448 0.3448 0.1599 0.1581 0.1699 0.1768
0.1935 0.3084 0.2986 0.2986 0.2767 0.2262 0.2262 0.2332 0.2493 0.2493
0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17841867
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399447.26529060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80681430
PAW double counting = 61780.20302654 -60159.39922816
entropy T*S EENTRO = 0.00162691
eigenvalues EBANDS = -2556.25434899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73405456 eV
energy without entropy = -417.73568147 energy(sigma->0) = -417.73459686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9943
total energy-change (2. order) :-0.1113796E-01 (-0.9201746E-05)
number of electron 674.0000014 magnetization 0.0468797
augmentation part 200.1732903 magnetization 0.0535698
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.016448 electrons x Angstroem
Tr[quadrupol] -14398.643006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.494335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21201E-01 rms(broyden)= 0.21200E-01
rms(prec ) = 0.30418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
10.9931 6.5840 2.2365 2.2365 2.5747 2.3220 1.7900 1.1041 1.1041 1.0622
0.9566 0.9566 0.8153 0.8153 0.7480 0.6955 0.6955 0.5659 0.5659 0.0189
0.4191 0.4191 0.4921 0.3582 0.3582 0.3533 0.3533 0.1581 0.1599 0.1701
0.1762 0.1921 0.3118 0.2974 0.2974 0.2747 0.2497 0.2497 0.2489 0.2225
0.2270 0.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15783920
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399446.40478714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79715343
PAW double counting = 61779.57231495 -60158.76955681
entropy T*S EENTRO = 0.00167298
eigenvalues EBANDS = -2557.09475590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74519252 eV
energy without entropy = -417.74686550 energy(sigma->0) = -417.74575018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9925
total energy-change (2. order) :-0.1339705E-01 (-0.8360433E-05)
number of electron 674.0000014 magnetization 0.1180797
augmentation part 200.1737176 magnetization 0.1170786
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.017118 electrons x Angstroem
Tr[quadrupol] -14398.536232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.025205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22251E-01 rms(broyden)= 0.22251E-01
rms(prec ) = 0.32933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
11.6594 7.4702 2.3936 2.3936 2.7214 2.3149 2.3149 1.2270 1.0309 1.0309
0.8171 0.8171 0.8662 0.8662 0.8131 0.6780 0.6780 0.6883 0.6883 0.6240
0.0199 0.4465 0.4465 0.4764 0.3737 0.3434 0.3434 0.1603 0.1585 0.1696
0.1766 0.1923 0.3138 0.3004 0.3004 0.2958 0.2161 0.2238 0.2293 0.2669
0.2530 0.2530 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62696883
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399445.81373678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78670466
PAW double counting = 61778.53866933 -60157.73741677
entropy T*S EENTRO = 0.00164961
eigenvalues EBANDS = -2557.15635521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75858957 eV
energy without entropy = -417.76023918 energy(sigma->0) = -417.75913944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.1736353E-01 (-0.2254266E-04)
number of electron 674.0000014 magnetization 0.0870536
augmentation part 200.1739390 magnetization 0.0641664
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.021893 electrons x Angstroem
Tr[quadrupol] -14398.501207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.919275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25036E-01 rms(broyden)= 0.25036E-01
rms(prec ) = 0.37102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
11.6492 8.6926 2.5307 2.5307 2.6157 2.4629 2.4629 1.3194 1.0111 1.0111
0.8316 0.8316 1.0208 0.7765 0.7765 0.7218 0.7218 0.7339 0.6561 0.6561
0.0198 0.5019 0.4393 0.4393 0.3800 0.3800 0.3415 0.3415 0.1605 0.1586
0.1694 0.1765 0.1919 0.3199 0.2993 0.2993 0.2951 0.2145 0.2676 0.2528
0.2528 0.2236 0.2299 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73289386
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399445.50145371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77137889
PAW double counting = 61778.29468776 -60157.49520002
entropy T*S EENTRO = 0.00165602
eigenvalues EBANDS = -2557.57484265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77595309 eV
energy without entropy = -417.77760911 energy(sigma->0) = -417.77650510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.7774858E-02 (-0.1344912E-04)
number of electron 674.0000014 magnetization 0.0940103
augmentation part 200.1748676 magnetization 0.0742868
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.021606 electrons x Angstroem
Tr[quadrupol] -14398.540311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.713845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13067E-01 rms(broyden)= 0.13066E-01
rms(prec ) = 0.19291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
10.3145 7.2058 2.3413 2.3413 2.2694 2.2694 1.5122 1.1787 1.1787 1.1426
0.8420 0.8420 0.7295 0.7295 0.8018 0.7384 0.7384 0.6539 0.0208 0.5844
0.5174 0.4141 0.4141 0.3794 0.1589 0.1645 0.1694 0.1764 0.3438 0.2098
0.3125 0.3125 0.3110 0.2915 0.2915 0.2231 0.2324 0.2551 0.2416 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93832366
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399445.92957384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76213386
PAW double counting = 61778.48304028 -60157.68714393
entropy T*S EENTRO = 0.00169504
eigenvalues EBANDS = -2557.34712980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78372795 eV
energy without entropy = -417.78542300 energy(sigma->0) = -417.78429297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9462
total energy-change (2. order) :-0.2867274E-02 (-0.7180818E-05)
number of electron 674.0000014 magnetization 0.0819638
augmentation part 200.1740386 magnetization 0.0601071
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.021619 electrons x Angstroem
Tr[quadrupol] -14398.568715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.036786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61782E-02 rms(broyden)= 0.61775E-02
rms(prec ) = 0.83704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
10.4254 7.4046 2.4347 2.4347 2.2920 2.2920 1.5858 1.1828 1.1828 1.1688
0.8743 0.8743 0.7249 0.7249 0.7994 0.7994 0.7199 0.7199 0.5913 0.0213
0.5279 0.4134 0.4134 0.3791 0.3774 0.1589 0.1643 0.1693 0.1764 0.3136
0.3136 0.3152 0.2094 0.2993 0.2859 0.2775 0.2598 0.2598 0.2231 0.2335
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61538241
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399446.76494485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75998319
PAW double counting = 61779.60964637 -60158.81616384
entropy T*S EENTRO = 0.00169289
eigenvalues EBANDS = -2556.18711816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78659523 eV
energy without entropy = -417.78828811 energy(sigma->0) = -417.78715952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8059
total energy-change (2. order) :-0.1703632E-02 (-0.4077750E-05)
number of electron 674.0000014 magnetization 0.0759934
augmentation part 200.1737749 magnetization 0.0559691
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.023070 electrons x Angstroem
Tr[quadrupol] -14398.587346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.312863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37542E-02 rms(broyden)= 0.37538E-02
rms(prec ) = 0.44404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
10.4024 7.7150 2.5964 2.5964 2.3090 2.3090 1.7455 1.1888 1.1888 1.2408
0.8867 0.8867 0.7284 0.7284 0.8835 0.8231 0.7386 0.7386 0.0230 0.5936
0.5684 0.4143 0.4143 0.4114 0.3796 0.1589 0.1645 0.1694 0.1765 0.3227
0.3120 0.3120 0.3083 0.2899 0.2899 0.2110 0.2110 0.2666 0.2490 0.2490
0.2355 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33930372
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399447.37321729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75858378
PAW double counting = 61779.89679751 -60159.10445985
entropy T*S EENTRO = 0.00171163
eigenvalues EBANDS = -2555.30194511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78829886 eV
energy without entropy = -417.79001049 energy(sigma->0) = -417.78886940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8068
total energy-change (2. order) :-0.1223170E-02 (-0.4115375E-05)
number of electron 674.0000014 magnetization 0.0493564
augmentation part 200.1735294 magnetization 0.0309834
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.024233 electrons x Angstroem
Tr[quadrupol] -14398.625864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.451380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38482E-02 rms(broyden)= 0.38478E-02
rms(prec ) = 0.44638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1144
10.3372 7.8965 2.5583 2.5583 2.3869 2.3869 1.9057 1.5374 1.1970 1.1970
0.8899 0.8899 0.9655 0.7395 0.7395 0.8165 0.7383 0.7383 0.6592 0.0241
0.6030 0.4142 0.4142 0.4795 0.3819 0.3678 0.1589 0.1642 0.1702 0.1729
0.1782 0.2095 0.3197 0.3170 0.3037 0.3037 0.2928 0.2855 0.2240 0.2650
0.2351 0.2523 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20078522
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399448.14666624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75745071
PAW double counting = 61780.30330089 -60159.51206595
entropy T*S EENTRO = 0.00170793
eigenvalues EBANDS = -2554.38896135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78952203 eV
energy without entropy = -417.79122996 energy(sigma->0) = -417.79009134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7278
total energy-change (2. order) :-0.9421273E-03 (-0.2356205E-05)
number of electron 674.0000014 magnetization 0.0335694
augmentation part 200.1735991 magnetization 0.0211089
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.025950 electrons x Angstroem
Tr[quadrupol] -14398.668402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.631611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64369E-02 rms(broyden)= 0.64367E-02
rms(prec ) = 0.89615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1219
10.4139 8.2211 2.4637 2.4637 2.6433 2.2045 2.2045 1.6170 1.1869 1.1869
0.8914 0.8914 0.7481 0.7481 0.9653 0.9653 0.7815 0.7440 0.7440 0.5902
0.5902 0.0225 0.4092 0.4092 0.4294 0.3773 0.3627 0.1589 0.1638 0.1690
0.1731 0.1771 0.3324 0.2067 0.3181 0.3005 0.3005 0.2927 0.2237 0.2753
0.2350 0.2651 0.2522 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02055131
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399449.09298182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75773277
PAW double counting = 61780.33697117 -60159.54790740
entropy T*S EENTRO = 0.00171057
eigenvalues EBANDS = -2553.26146753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79046415 eV
energy without entropy = -417.79217473 energy(sigma->0) = -417.79103435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6684
total energy-change (2. order) :-0.7979769E-03 (-0.8674710E-06)
number of electron 674.0000014 magnetization 0.0331972
augmentation part 200.1737039 magnetization 0.0244592
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.027510 electrons x Angstroem
Tr[quadrupol] -14398.679181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.647594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49077E-02 rms(broyden)= 0.49077E-02
rms(prec ) = 0.68109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9539
7.8427 3.0238 3.0238 2.3994 2.3994 1.8591 1.8591 1.5097 1.0707 1.0707
1.0143 0.8343 0.8343 0.7545 0.6517 0.6517 0.6861 0.6332 0.0252 0.4733
0.4733 0.3873 0.3792 0.1588 0.1709 0.1709 0.1787 0.3475 0.3272 0.3272
0.3102 0.3102 0.2044 0.2932 0.2247 0.2741 0.2344 0.2633 0.2572 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00456628
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399449.37398811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75733572
PAW double counting = 61780.19176564 -60159.40405229
entropy T*S EENTRO = 0.00170929
eigenvalues EBANDS = -2552.96352542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79126213 eV
energy without entropy = -417.79297142 energy(sigma->0) = -417.79183189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6864
total energy-change (2. order) :-0.5371362E-03 (-0.1153183E-05)
number of electron 674.0000014 magnetization 0.0289718
augmentation part 200.1737447 magnetization 0.0197829
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.028944 electrons x Angstroem
Tr[quadrupol] -14398.663249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.560767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14772E-02 rms(broyden)= 0.14765E-02
rms(prec ) = 0.15499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9808
7.8429 2.6815 2.6815 3.3849 3.1224 2.0718 2.0718 1.4444 1.1989 1.0086
1.0086 0.8340 0.8340 0.6960 0.6960 0.7556 0.7183 0.6532 0.0330 0.5318
0.4744 0.4548 0.3859 0.1588 0.1710 0.1710 0.1786 0.3444 0.3444 0.3250
0.3250 0.3125 0.3125 0.2016 0.2901 0.2247 0.2342 0.2705 0.2611 0.2595
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09139088
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399449.21019045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75743517
PAW double counting = 61779.92356447 -60159.13639867
entropy T*S EENTRO = 0.00169777
eigenvalues EBANDS = -2553.21422522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79179927 eV
energy without entropy = -417.79349704 energy(sigma->0) = -417.79236519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5868
total energy-change (2. order) :-0.2670430E-03 (-0.3308139E-06)
number of electron 674.0000014 magnetization 0.0145809
augmentation part 200.1737067 magnetization 0.0067235
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.029916 electrons x Angstroem
Tr[quadrupol] -14398.684640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.523959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13004E-02 rms(broyden)= 0.13002E-02
rms(prec ) = 0.13295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
7.7983 3.9176 3.1787 2.7751 2.7751 2.0211 2.0211 1.4101 1.4101 0.8992
0.8992 0.9132 0.9132 0.7324 0.7324 0.7457 0.6774 0.6774 0.6641 0.0323
0.4804 0.4559 0.3979 0.1587 0.1709 0.1709 0.1779 0.3726 0.3516 0.3516
0.2016 0.3208 0.3208 0.3028 0.3028 0.2898 0.2247 0.2343 0.2699 0.2593
0.2593 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12819699
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399449.62556189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75811514
PAW double counting = 61779.84642012 -60159.05918632
entropy T*S EENTRO = 0.00169839
eigenvalues EBANDS = -2552.83667550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79206631 eV
energy without entropy = -417.79376470 energy(sigma->0) = -417.79263244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6250
total energy-change (2. order) :-0.2045558E-03 (-0.2620316E-06)
number of electron 674.0000014 magnetization 0.0178692
augmentation part 200.1738146 magnetization 0.0134666
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.030752 electrons x Angstroem
Tr[quadrupol] -14398.704644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.474793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69501E-03 rms(broyden)= 0.69456E-03
rms(prec ) = 0.72841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0065
7.8284 4.2753 2.8394 2.8394 3.0640 2.0323 2.0323 1.8233 1.4683 1.0815
1.0815 1.1327 0.6936 0.6936 0.7302 0.7302 0.6658 0.6658 0.6640 0.6303
0.0351 0.4795 0.4566 0.3985 0.1587 0.1709 0.1709 0.1779 0.3663 0.3549
0.2016 0.3214 0.3214 0.3180 0.2991 0.2991 0.2247 0.2347 0.2882 0.2583
0.2591 0.2689 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17736146
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399449.97460259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75839004
PAW double counting = 61779.71832162 -60158.93128861
entropy T*S EENTRO = 0.00169951
eigenvalues EBANDS = -2552.53707907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79227087 eV
energy without entropy = -417.79397037 energy(sigma->0) = -417.79283737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4418
total energy-change (2. order) :-0.2244925E-03 (-0.2901151E-06)
number of electron 674.0000014 magnetization 0.0136276
augmentation part 200.1737280 magnetization 0.0087716
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.031248 electrons x Angstroem
Tr[quadrupol] -14398.718830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.405332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84604E-03 rms(broyden)= 0.84568E-03
rms(prec ) = 0.88106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
7.8778 4.8188 2.8214 2.8214 3.0231 2.1278 1.9866 1.9866 1.4803 1.1963
1.0588 1.0588 0.8175 0.8175 0.8203 0.6700 0.6700 0.6852 0.6852 0.6665
0.0350 0.5122 0.4685 0.4108 0.3814 0.1587 0.1711 0.1711 0.1782 0.1995
0.3478 0.3231 0.3231 0.3198 0.3031 0.3031 0.2967 0.2246 0.2304 0.2449
0.2533 0.2533 0.2674 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24682172
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399450.21704450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75864075
PAW double counting = 61779.72902520 -60158.94142711
entropy T*S EENTRO = 0.00170146
eigenvalues EBANDS = -2552.36513965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79249536 eV
energy without entropy = -417.79419682 energy(sigma->0) = -417.79306251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3439
total energy-change (2. order) :-0.7923223E-04 (-0.8774556E-07)
number of electron 674.0000014 magnetization 0.0028220
augmentation part 200.1737435 magnetization -0.0008115
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.031554 electrons x Angstroem
Tr[quadrupol] -14398.727573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.419084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63615E-03 rms(broyden)= 0.63568E-03
rms(prec ) = 0.68024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0255
7.4480 5.1097 3.7169 2.3271 2.3271 2.0230 1.5326 1.5326 1.5015 1.2907
1.0400 0.9733 0.8621 0.7780 0.6263 0.6263 0.0522 0.5403 0.5403 0.4760
0.4251 0.4251 0.4131 0.1584 0.1696 0.1763 0.2026 0.3597 0.3323 0.3142
0.3142 0.3087 0.3087 0.2991 0.2247 0.2293 0.2783 0.2437 0.2437 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23306931
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399450.40059127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75888580
PAW double counting = 61779.64148744 -60158.85353381
entropy T*S EENTRO = 0.00170032
eigenvalues EBANDS = -2552.16851914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79257459 eV
energy without entropy = -417.79427491 energy(sigma->0) = -417.79314136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5970
total energy-change (2. order) : 0.2954903E-04 (-0.1915511E-06)
number of electron 674.0000014 magnetization 0.0014308
augmentation part 200.1738642 magnetization 0.0002618
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.031663 electrons x Angstroem
Tr[quadrupol] -14398.730133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.423996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27680E-03 rms(broyden)= 0.27571E-03
rms(prec ) = 0.33670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
7.4518 5.3201 3.7148 2.3701 2.3701 2.1220 1.5384 1.5384 1.5136 1.4538
1.0616 0.9815 0.9815 0.7818 0.6455 0.6455 0.0532 0.5487 0.5308 0.4916
0.4916 0.4086 0.3587 0.3587 0.1584 0.1697 0.1770 0.1991 0.3590 0.3366
0.3366 0.2248 0.2248 0.2427 0.2427 0.3206 0.3029 0.3029 0.2978 0.2791
0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22815685
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399450.46846614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75898454
PAW double counting = 61779.50331522 -60158.71545398
entropy T*S EENTRO = 0.00170635
eigenvalues EBANDS = -2552.09571465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79254504 eV
energy without entropy = -417.79425139 energy(sigma->0) = -417.79311382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3346
total energy-change (2. order) :-0.5983582E-04 (-0.7658273E-07)
number of electron 674.0000014 magnetization 0.0012822
augmentation part 200.1738823 magnetization 0.0005138
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.031747 electrons x Angstroem
Tr[quadrupol] -14398.735414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.427757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14629E-03 rms(broyden)= 0.14424E-03
rms(prec ) = 0.15760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
7.5082 5.6476 3.7119 2.5494 2.5494 2.1416 1.6589 1.5416 1.5416 1.5046
1.1381 1.0087 1.0087 0.8290 0.7037 0.0533 0.6300 0.5726 0.5726 0.5261
0.4937 0.4107 0.4107 0.4095 0.1584 0.1679 0.1768 0.3758 0.1984 0.2239
0.2239 0.3433 0.3278 0.3278 0.2388 0.2429 0.3029 0.3029 0.2871 0.2871
0.2829 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22439553
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399450.56885876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75897780
PAW double counting = 61779.49308169 -60158.70517862
entropy T*S EENTRO = 0.00170375
eigenvalues EBANDS = -2551.99165304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79260488 eV
energy without entropy = -417.79430863 energy(sigma->0) = -417.79317280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.4682568E-04 (-0.6066461E-07)
number of electron 674.0000014 magnetization 0.0010011
augmentation part 200.1738851 magnetization 0.0003892
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.031778 electrons x Angstroem
Tr[quadrupol] -14398.738720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.429173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14610E-03 rms(broyden)= 0.14406E-03
rms(prec ) = 0.16854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
7.6597 5.9948 3.7796 2.7171 2.5181 2.1316 1.7090 1.5585 1.5585 1.5012
1.1706 1.0166 1.0166 0.8375 0.7330 0.6217 0.6217 0.0531 0.5671 0.5439
0.4388 0.4388 0.4943 0.4148 0.4148 0.1584 0.1677 0.1768 0.1984 0.3526
0.2228 0.2228 0.3255 0.3255 0.2381 0.2443 0.3064 0.3064 0.2945 0.2945
0.2834 0.2746 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22298002
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399450.63376853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75899669
PAW double counting = 61779.49923520 -60158.71138626
entropy T*S EENTRO = 0.00170528
eigenvalues EBANDS = -2551.92534087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79265170 eV
energy without entropy = -417.79435698 energy(sigma->0) = -417.79322013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2854
total energy-change (2. order) :-0.2180420E-04 (-0.2854357E-07)
number of electron 674.0000014 magnetization 0.0007383
augmentation part 200.1738843 magnetization 0.0002519
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.031782 electrons x Angstroem
Tr[quadrupol] -14398.740270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.429363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11736E-03 rms(broyden)= 0.11481E-03
rms(prec ) = 0.13413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
7.6542 6.3077 3.8896 2.7412 2.7412 1.9283 1.9283 1.5573 1.5573 1.4991
1.1520 1.1520 1.0049 1.0049 0.7706 0.7436 0.0534 0.6146 0.6146 0.5797
0.5062 0.5062 0.4635 0.3920 0.3920 0.4087 0.1584 0.1676 0.1771 0.2027
0.2027 0.3514 0.3302 0.3302 0.2249 0.2389 0.2389 0.2581 0.3039 0.3039
0.2892 0.2892 0.2843 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22278952
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399450.66352268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75899138
PAW double counting = 61779.50479877 -60158.71701555
entropy T*S EENTRO = 0.00170359
eigenvalues EBANDS = -2551.89534530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79267351 eV
energy without entropy = -417.79437710 energy(sigma->0) = -417.79324137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2470
total energy-change (2. order) :-0.2772472E-04 (-0.9208985E-08)
number of electron 674.0000014 magnetization -0.0000681
augmentation part 200.1738813 magnetization -0.0004170
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.031755 electrons x Angstroem
Tr[quadrupol] -14398.746548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.333393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10582E-03 rms(broyden)= 0.10299E-03
rms(prec ) = 0.12648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9837
6.3946 4.4970 3.5574 2.7128 2.1534 2.1534 1.3937 1.3117 1.3117 1.2394
1.1143 0.9123 0.9123 0.7520 0.7253 0.0612 0.6155 0.5851 0.5585 0.5152
0.4715 0.4491 0.1597 0.1685 0.4038 0.3796 0.1924 0.2137 0.2238 0.3428
0.3391 0.2421 0.3253 0.2530 0.2622 0.2739 0.2811 0.3015 0.2914 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.31876022
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399450.68884986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75898672
PAW double counting = 61779.51048507 -60158.72280752
entropy T*S EENTRO = 0.00170378
eigenvalues EBANDS = -2551.96590641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79270123 eV
energy without entropy = -417.79440502 energy(sigma->0) = -417.79326916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2588
total energy-change (2. order) :-0.9156342E-05 (-0.1356410E-07)
number of electron 674.0000014 magnetization -0.0000681
augmentation part 200.1738813 magnetization -0.0004170
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.031763 electrons x Angstroem
Tr[quadrupol] -14398.757067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.144185 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50796775
Ewald energy TEWEN = 349555.04429345
-Hartree energ DENC = -399450.70309258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75897727
PAW double counting = 61779.51059048 -60158.72296627
entropy T*S EENTRO = 0.00170280
eigenvalues EBANDS = -2552.14081661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79271039 eV
energy without entropy = -417.79441319 energy(sigma->0) = -417.79327799
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8701 2 -73.8694 3 -73.8720 4 -73.8649 5 -73.8619
6 -73.8473 7 -73.8652 8 -73.8616 9 -73.8496 10 -73.8624
11 -73.8652 12 -73.8648 13 -73.8488 14 -73.8620 15 -73.8623
16 -73.8424 17 -74.3913 18 -74.3841 19 -74.3959 20 -74.3840
21 -74.3896 22 -74.3845 23 -74.3859 24 -74.3591 25 -74.3887
26 -74.3929 27 -74.3826 28 -74.3633 29 -74.4029 30 -74.3972
31 -74.3587 32 -74.3982 33 -74.3840 34 -74.3765 35 -74.3957
36 -74.3828 37 -74.3781 38 -74.3847 39 -74.3844 40 -74.3778
41 -74.3782 42 -74.3884 43 -74.3842 44 -74.3828 45 -74.3799
46 -74.3873 47 -74.3815 48 -74.3742 49 -73.9234 50 -73.8495
51 -74.1899 52 -73.8577 53 -73.8503 54 -73.8746 55 -73.8477
56 -73.8897 57 -73.8530 58 -73.8541 59 -73.8702 60 -73.8831
61 -73.8839 62 -73.8656 63 -73.8909 64 -73.8830 65 -41.1594
66 -40.8805 67 -39.8020 68 -40.6554 69 -77.7060 70 -77.1180
71 -76.1856 72 -76.3501 73 -94.6171
E-fermi : -0.2072 XC(G=0): -5.1655 alpha+bet : -5.3855
Fermi energy: -0.2071811629
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0929 1.00000
2 -22.2466 1.00000
3 -21.4496 1.00000
4 -20.5930 1.00000
5 -10.4224 1.00000
6 -9.9604 1.00000
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8 -9.5480 1.00000
9 -8.4570 1.00000
10 -7.9999 1.00000
11 -7.9928 1.00000
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14 -7.9837 1.00000
15 -7.9828 1.00000
16 -7.3860 1.00000
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20 -7.0584 1.00000
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22 -6.9678 1.00000
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24 -6.9132 1.00000
25 -6.9122 1.00000
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27 -6.8867 1.00000
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32 -6.4564 1.00000
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63 -5.7834 1.00000
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130 -4.1185 1.00000
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230 -2.3845 1.00000
231 -2.3814 1.00000
232 -2.3760 1.00000
233 -2.3571 1.00000
234 -2.3308 1.00000
235 -2.3057 1.00000
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238 -2.2397 1.00000
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240 -2.2307 1.00000
241 -2.2291 1.00000
242 -2.2145 1.00000
243 -2.1497 1.00000
244 -2.1455 1.00000
245 -2.1426 1.00000
246 -2.1401 1.00000
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248 -2.0462 1.00000
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250 -1.8619 1.00000
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253 -1.8359 1.00000
254 -1.8343 1.00000
255 -1.8079 1.00000
256 -1.7920 1.00000
257 -1.7872 1.00000
258 -1.7739 1.00000
259 -1.7613 1.00000
260 -1.7578 1.00000
261 -1.7561 1.00000
262 -1.7536 1.00000
263 -1.7354 1.00000
264 -1.7313 1.00000
265 -1.7288 1.00000
266 -1.7264 1.00000
267 -1.7228 1.00000
268 -1.7207 1.00000
269 -1.5676 1.00000
270 -1.5628 1.00000
271 -1.5613 1.00000
272 -1.5475 1.00000
273 -1.5339 1.00000
274 -1.5321 1.00000
275 -1.5045 1.00000
276 -1.4989 1.00000
277 -1.4905 1.00000
278 -1.4865 1.00000
279 -1.4811 1.00000
280 -1.4591 1.00000
281 -1.4402 1.00000
282 -1.4364 1.00000
283 -1.4306 1.00000
284 -1.4271 1.00000
285 -1.4210 1.00000
286 -1.4050 1.00000
287 -1.3966 1.00000
288 -1.2816 1.00000
289 -1.2807 1.00000
290 -1.2670 1.00000
291 -1.2646 1.00000
292 -1.2613 1.00000
293 -1.2594 1.00000
294 -1.2530 1.00000
295 -1.1730 1.00000
296 -1.1694 1.00000
297 -1.1577 1.00000
298 -0.9755 1.00000
299 -0.9695 1.00000
300 -0.9452 1.00000
301 -0.7793 1.00000
302 -0.7714 1.00000
303 -0.7507 1.00000
304 -0.7466 1.00000
305 -0.7443 1.00000
306 -0.7414 1.00000
307 -0.6905 1.00000
308 -0.6873 1.00000
309 -0.6615 1.00000
310 -0.5522 1.00000
311 -0.5468 1.00000
312 -0.5427 1.00000
313 -0.5359 1.00000
314 -0.5343 1.00000
315 -0.4688 1.00000
316 -0.4354 1.00000
317 -0.4242 1.00000
318 -0.3687 1.00002
319 -0.3462 1.00030
320 -0.3444 1.00036
321 -0.3371 1.00074
322 -0.2391 0.93630
323 -0.2282 0.82387
324 -0.1859 0.17344
325 -0.1822 0.13022
326 -0.1685 0.01724
327 -0.1674 0.01110
328 -0.1664 0.00617
329 -0.1649 -0.00086
330 -0.1636 -0.00619
331 -0.1603 -0.01731
332 -0.1579 -0.02350
333 -0.1569 -0.02571
334 -0.1546 -0.02976
335 -0.1346 -0.02973
336 -0.1196 -0.01632
337 -0.1169 -0.01425
338 -0.1141 -0.01219
339 0.0359 -0.00000
340 0.0463 -0.00000
341 0.0529 -0.00000
342 0.0590 -0.00000
343 0.0639 -0.00000
344 0.0676 -0.00000
345 0.0703 -0.00000
346 0.0709 -0.00000
347 0.0854 -0.00000
348 0.0869 -0.00000
349 0.0915 -0.00000
350 0.0944 -0.00000
351 0.0969 -0.00000
352 0.0998 -0.00000
353 0.2316 -0.00000
354 0.3593 -0.00000
355 0.3634 -0.00000
356 0.3753 -0.00000
357 0.3999 -0.00000
358 0.4001 -0.00000
359 0.4026 -0.00000
360 0.4911 -0.00000
361 0.7311 -0.00000
362 0.7354 -0.00000
363 0.7849 -0.00000
364 1.3812 0.00000
365 1.8468 0.00000
366 1.8498 0.00000
367 1.8515 0.00000
368 1.8536 0.00000
369 1.8551 0.00000
370 1.8554 0.00000
371 2.1185 0.00000
372 2.1263 0.00000
373 2.1596 0.00000
374 2.1635 0.00000
375 2.1766 0.00000
376 2.1850 0.00000
377 2.1915 0.00000
378 2.2021 0.00000
379 2.3333 0.00000
380 2.3758 0.00000
381 2.3797 0.00000
382 2.3899 0.00000
383 2.3955 0.00000
384 2.4022 0.00000
385 2.4363 0.00000
386 2.5243 0.00000
387 2.5314 0.00000
388 2.5626 0.00000
389 2.8592 0.00000
390 2.8657 0.00000
391 2.8729 0.00000
392 3.4698 0.00000
393 3.4925 0.00000
394 3.4965 0.00000
395 3.5048 0.00000
396 3.5215 0.00000
397 3.6023 0.00000
398 4.1477 0.00000
399 4.2779 0.00000
400 4.3610 0.00000
401 4.4625 0.00000
402 4.4868 0.00000
403 4.5522 0.00000
404 4.7263 0.00000
405 5.0191 0.00000
406 5.2781 0.00000
407 5.2979 0.00000
408 5.3171 0.00000
409 5.3314 0.00000
410 5.3691 0.00000
411 5.3766 0.00000
412 5.4008 0.00000
413 5.4978 0.00000
414 5.5474 0.00000
415 5.6952 0.00000
416 5.7879 0.00000
417 5.8471 0.00000
418 5.8612 0.00000
419 5.8919 0.00000
420 5.9185 0.00000
421 6.0271 0.00000
422 6.0512 0.00000
423 6.1236 0.00000
424 6.2640 0.00000
425 6.3244 0.00000
426 6.3930 0.00000
427 6.4070 0.00000
428 6.4373 0.00000
429 6.4561 0.00000
430 6.5470 0.00000
431 6.7012 0.00000
432 6.8359 0.00000
433 6.8535 0.00000
434 6.9058 0.00000
435 6.9269 0.00000
436 7.0449 0.00000
437 7.0554 0.00000
438 7.0950 0.00000
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440 7.1611 0.00000
441 7.1727 0.00000
442 7.2049 0.00000
443 7.2519 0.00000
444 7.2934 0.00000
445 7.3780 0.00000
446 7.4246 0.00000
447 7.4894 0.00000
448 7.5567 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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2 -22.2465 1.00000
3 -21.4494 1.00000
4 -20.5929 1.00000
5 -10.4223 1.00000
6 -9.9597 1.00000
7 -9.5860 1.00000
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10 -8.2991 1.00000
11 -8.2929 1.00000
12 -8.2171 1.00000
13 -7.5883 1.00000
14 -7.4155 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64620
E6 (eV) : -19.8901
E8 (eV) : -17.7561
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385175.14812384447.29561************ -186.19533 293.78011 129.28144
Hartree395376.52151394800.22175************ -70.32781 207.54424 170.97491
E(xc) -2990.78494 -2991.48800 -3010.48748 -0.47334 0.30205 -0.25082
Local ************************798612.07196 230.80249 -495.28791 -308.90695
n-local 309.50261 309.02479 246.47473 -0.41970 0.49936 -0.83865
augment 3335.97163 3337.40877 3449.90832 1.30870 -0.81030 0.51653
Kinetic 9853.15069 9859.34677 10171.11157 25.15028 -5.80485 10.25817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61621 -39.55550 -26.56499 -0.00031 -0.01980 -0.03324
-------------------------------------------------------------------------------------
Total -65.25707 -65.96112 2.39208 -0.15502 0.20289 1.00141
in kB -33.80688 -34.17162 1.23923 -0.08031 0.10511 0.51879
external pressure = -22.25 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.718E+01 -.575E+01 -.779E+03 -.716E+01 0.575E+01 0.779E+03 -.254E-01 -.144E-02 0.465E+00 0.389E-03 -.834E-03 0.132E-02
-.291E+01 0.144E+02 -.774E+03 0.296E+01 -.143E+02 0.774E+03 -.484E-01 -.313E-01 0.544E+00 -.400E-03 0.559E-03 0.113E-02
-.709E+00 -.272E-01 -.787E+03 0.729E+00 0.310E-01 0.787E+03 -.151E-01 0.139E-02 0.486E+00 -.155E-03 -.228E-03 0.172E-02
0.402E+01 0.127E+02 -.777E+03 -.401E+01 -.127E+02 0.776E+03 -.427E-02 -.745E-02 0.462E+00 -.337E-03 0.760E-03 0.203E-02
0.482E+01 -.557E+01 -.780E+03 -.477E+01 0.557E+01 0.780E+03 -.461E-01 0.693E-02 0.539E+00 0.400E-04 -.689E-03 0.958E-03
-.104E+02 -.699E+01 -.778E+03 0.104E+02 0.698E+01 0.777E+03 0.793E-02 0.263E-02 0.477E+00 0.786E-04 -.404E-03 0.169E-02
-.136E+02 0.856E+01 -.755E+03 0.136E+02 -.863E+01 0.755E+03 -.239E-02 0.690E-01 0.547E+00 -.183E-03 0.455E-03 0.116E-02
-.763E+01 -.130E+02 -.750E+03 0.761E+01 0.130E+02 0.750E+03 0.229E-01 -.121E-01 0.436E+00 -.339E-03 -.478E-03 0.145E-02
-.221E+01 0.379E+01 -.777E+03 0.223E+01 -.383E+01 0.777E+03 -.294E-01 0.341E-01 0.547E+00 0.583E-03 0.312E-03 0.148E-02
-.500E+01 -.784E+01 -.783E+03 0.499E+01 0.782E+01 0.782E+03 -.337E-03 0.176E-01 0.475E+00 -.758E-04 0.195E-04 0.213E-02
0.266E+01 0.242E+01 -.782E+03 -.271E+01 -.239E+01 0.781E+03 0.408E-01 -.362E-01 0.538E+00 0.437E-03 0.665E-03 0.193E-02
0.826E+00 -.136E+02 -.773E+03 -.888E+00 0.136E+02 0.772E+03 0.628E-01 -.168E-01 0.554E+00 0.190E-03 -.451E-03 0.140E-02
-.385E+01 0.423E+01 -.790E+03 0.384E+01 -.424E+01 0.790E+03 0.115E-01 0.492E-02 0.398E+00 0.303E-03 0.455E-03 0.103E-02
-.408E+02 0.211E+02 -.243E+04 0.414E+02 -.211E+02 0.243E+04 -.539E+00 0.406E-01 0.111E+01 -.423E-03 0.262E-03 0.212E-04
0.395E+01 0.798E+02 -.256E+04 -.375E+01 -.802E+02 0.256E+04 -.199E+00 0.344E+00 0.983E+00 -.906E-03 0.552E-03 0.930E-04
0.592E+02 0.178E+02 -.244E+04 -.593E+02 -.179E+02 0.243E+04 0.644E-01 0.104E+00 0.210E+01 -.246E-03 -.376E-03 -.239E-03
-.323E+02 0.528E+02 -.260E+04 0.323E+02 -.528E+02 0.260E+04 -.516E-02 0.128E-01 0.691E+00 -.185E-03 0.699E-03 0.142E-03
0.108E+02 -.840E+02 -.253E+04 -.106E+02 0.844E+02 0.253E+04 -.193E+00 -.375E+00 0.818E+00 0.215E-03 -.687E-03 0.188E-04
0.491E+01 -.211E+02 -.263E+04 -.492E+01 0.211E+02 0.263E+04 0.112E-01 0.515E-02 0.928E+00 0.509E-03 -.203E-03 0.207E-03
0.427E+02 -.483E+02 -.259E+04 -.428E+02 0.486E+02 0.259E+04 0.139E+00 -.238E+00 0.746E+00 0.230E-04 -.110E-02 -.829E-04
0.128E+01 0.120E+02 -.263E+04 -.128E+01 -.120E+02 0.263E+04 -.162E-02 0.238E-01 0.945E+00 -.641E-03 -.858E-04 0.214E-03
0.332E+02 0.418E+02 -.260E+04 -.334E+02 -.422E+02 0.260E+04 0.195E+00 0.365E+00 0.121E+01 0.135E-03 0.393E-03 0.715E-05
0.372E+02 0.654E+01 -.260E+04 -.376E+02 -.653E+01 0.260E+04 0.378E+00 -.194E-01 0.106E+01 0.456E-03 -.323E-03 -.185E-03
-.589E+01 0.163E+02 -.263E+04 0.588E+01 -.163E+02 0.263E+04 0.135E-01 0.607E-03 0.972E+00 0.961E-03 0.512E-03 0.775E-04
-.529E+02 0.982E+01 -.258E+04 0.530E+02 -.981E+01 0.258E+04 -.404E-01 -.112E-01 0.824E+00 0.217E-03 0.305E-03 -.188E-05
-.543E+01 0.340E+01 -.263E+04 0.542E+01 -.347E+01 0.263E+04 0.166E-02 0.700E-01 0.984E+00 -.496E-03 0.354E-03 0.247E-03
-.447E+02 -.563E+02 -.257E+04 0.447E+02 0.562E+02 0.257E+04 0.145E-01 0.488E-01 0.542E+00 -.558E-04 -.702E-04 0.144E-03
-.688E+00 -.310E+02 -.262E+04 0.718E+00 0.310E+02 0.262E+04 -.299E-01 0.327E-01 0.961E+00 0.630E-03 0.265E-03 0.203E-03
-.101E+02 -.204E+02 -.262E+04 0.101E+02 0.204E+02 0.262E+04 0.376E-01 0.991E-03 0.977E+00 -.182E-03 -.462E-03 0.539E-04
-.481E+02 0.903E+02 -.280E+03 0.521E+02 -.972E+02 0.279E+03 -.399E+01 0.711E+01 0.652E+00 -.246E-04 0.280E-04 -.101E-03
-.491E+02 -.662E+02 -.255E+03 0.530E+02 0.717E+02 0.251E+03 -.387E+01 -.566E+01 0.387E+01 -.152E-04 -.284E-05 -.101E-03
-.334E+02 -.197E+00 -.316E+03 0.402E+02 0.642E+00 0.318E+03 -.680E+01 -.474E+00 -.189E+01 -.154E-04 -.929E-05 -.126E-03
0.561E+02 -.770E+02 -.327E+03 -.600E+02 0.842E+02 0.328E+03 0.383E+01 -.716E+01 -.172E+01 0.503E-05 -.448E-04 -.125E-03
-.543E+00 0.245E+02 -.171E+04 -.311E+02 -.177E+02 0.173E+04 0.315E+02 -.681E+01 -.201E+02 -.110E-03 0.409E-04 -.690E-03
0.142E+03 0.649E+02 -.186E+04 -.158E+03 -.102E+03 0.186E+04 0.158E+02 0.375E+02 0.595E+01 -.990E-04 -.136E-03 -.873E-03
-.314E+03 0.254E+02 -.142E+04 0.361E+03 -.259E+02 0.141E+04 -.475E+02 0.490E+00 0.117E+02 -.559E-04 0.414E-04 -.425E-03
0.134E+03 -.243E+03 -.140E+04 -.155E+03 0.285E+03 0.142E+04 0.213E+02 -.424E+02 -.149E+02 0.292E-04 -.180E-04 -.347E-03
0.975E+02 0.189E+03 -.145E+04 -.101E+03 -.196E+03 0.145E+04 0.446E+01 0.714E+01 -.161E+01 0.137E-04 0.580E-04 -.419E-03
-----------------------------------------------------------------------------------------------
-.147E+02 0.101E+02 0.192E+02 -.355E-12 -.114E-12 0.114E-10 0.147E+02 -.101E+02 -.192E+02 -.267E-03 -.168E-04 0.673E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08777 6.40214 29.03703 -0.005827 0.006094 -0.032465
9.70226 8.80180 29.03692 -0.000707 -0.004265 -0.036256
8.31684 6.40208 29.03736 0.004866 0.007559 -0.032441
6.93050 8.80224 29.03509 -0.003457 0.004452 -0.054524
12.47316 4.00090 29.03696 0.003826 0.001323 -0.011037
11.08641 1.60019 29.03458 0.003668 0.008320 -0.043003
9.70217 4.00116 29.03510 0.000611 -0.004066 -0.049568
2.77220 1.60070 29.03684 -0.000679 0.008805 -0.018045
15.24568 8.80378 29.03537 -0.002287 -0.000006 -0.042083
13.85967 6.40297 29.03722 -0.002995 -0.003435 -0.010328
12.47415 8.80236 29.03515 0.001805 0.003670 -0.044617
5.54490 6.40272 29.03767 -0.001429 0.000677 -0.015907
8.31787 1.60028 29.03482 -0.001461 0.004211 -0.045257
6.93155 4.00116 29.03750 -0.003480 0.002924 -0.019049
5.54562 1.60039 29.03713 -0.005861 0.003654 -0.014176
4.15880 4.00145 29.03538 -0.006046 0.001282 -0.019108
12.47360 7.19974 2.27542 0.007472 -0.006183 -0.057554
11.08928 4.80194 2.27485 0.007309 -0.010421 -0.062681
9.70248 7.20103 2.27906 0.003750 -0.003293 -0.041534
2.77652 4.79794 2.28387 -0.002146 0.000347 -0.035073
5.54336 0.00012 2.27494 0.000955 -0.002034 -0.059967
4.15725 2.40450 2.28230 0.002784 -0.011503 -0.038732
2.77440 0.00062 2.27414 0.003127 0.001842 -0.066423
1.39361 2.40408 2.27928 0.015506 0.004183 -0.049929
8.31686 4.80239 2.27452 -0.001120 -0.011818 -0.063336
6.93164 7.20129 2.27497 -0.003983 -0.003758 -0.053370
5.54055 4.79870 2.28128 0.008752 -0.001636 -0.049714
4.15868 7.19554 2.27746 0.001056 -0.014116 -0.054543
9.70383 2.39868 2.27483 0.006622 0.009146 -0.056251
8.31771 0.00130 2.27500 -0.005781 -0.007188 -0.063431
6.92567 2.40278 2.27678 -0.010146 0.003864 -0.059975
0.00103 0.00151 2.27417 0.016694 -0.004084 -0.070391
5.53572 3.19881 4.53640 0.014979 -0.004644 0.096528
4.16117 5.58860 4.54293 0.005974 0.016959 0.101594
2.78585 3.20213 4.54949 -0.012006 -0.011317 0.101120
12.47491 5.59697 4.52518 -0.008310 0.002751 0.091515
6.93674 0.79705 4.51886 0.003291 0.000282 0.068820
11.09295 7.99693 4.52258 0.004284 0.004739 0.070046
4.16039 0.79205 4.52262 -0.000816 -0.006933 0.086683
13.86528 7.99737 4.51822 0.002180 0.004191 0.065516
9.70397 5.59312 4.52611 -0.002660 -0.006852 0.072627
8.32242 3.18979 4.51349 -0.006993 0.002684 0.067113
6.93478 5.59959 4.52008 0.009344 0.002360 0.080507
11.09297 3.19338 4.51859 -0.006383 -0.001639 0.073810
8.31647 7.99662 4.52416 -0.008003 0.001326 0.069389
1.38690 0.79783 4.51779 -0.001609 -0.004919 0.069740
5.54307 7.99999 4.51635 0.000688 0.000809 0.061289
9.70494 0.79515 4.52903 0.001699 -0.000187 0.059514
6.95845 3.98705 6.78415 -0.005590 -0.013973 -0.068477
5.55768 1.56616 6.81166 -0.001803 0.000670 0.010233
4.16222 3.98101 6.87304 -0.018682 0.004984 0.011446
8.32446 1.58524 6.83172 -0.002794 -0.003619 0.009121
5.56013 6.40720 6.81150 -0.012874 0.001451 0.011690
15.24993 8.79157 6.82453 0.000771 0.000769 0.004268
13.85319 6.40391 6.81813 0.004366 -0.002564 0.009770
12.47996 8.78777 6.82141 -0.001400 0.002136 0.004126
2.76816 1.56746 6.81358 0.002581 0.006479 0.014982
12.45731 3.99090 6.81741 0.003069 -0.001840 0.007573
11.09023 1.58732 6.82408 -0.001813 -0.000110 0.009649
9.70954 3.98837 6.82637 0.006060 0.002885 0.007755
9.70637 8.78260 6.82259 -0.004299 0.000666 0.001114
8.32439 6.39075 6.83640 0.001232 0.003317 0.017694
6.93432 8.78819 6.82088 0.000792 -0.001460 0.001247
11.08833 6.39090 6.82516 -0.000937 -0.001681 0.000683
7.21633 3.37336 9.61941 0.087157 0.209078 -0.212728
7.22589 4.91048 9.21310 0.058590 -0.193831 -0.093080
5.16809 4.13637 9.38817 -0.013361 -0.028494 -0.180203
3.77552 4.89248 9.32577 -0.102592 0.040981 0.012682
6.72198 4.21705 9.70843 -0.119012 -0.042237 -0.225007
4.20272 4.03882 9.11928 -0.271480 -0.018856 0.020437
8.46765 4.50260 11.74167 -0.313270 -0.041738 0.391195
6.45162 5.74922 12.50444 -0.034612 -0.134945 -0.185446
7.04864 4.49160 12.08850 0.712842 0.227776 0.554233
-----------------------------------------------------------------------------------
total drift: 0.000058 0.000310 0.001489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4389074379 eV
energy without entropy= -455.4406102409 energy(sigma->0) = -455.43947504
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.214 7.202 7.792
2 0.375 0.215 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.793
5 0.375 0.214 7.203 7.792
6 0.375 0.214 7.205 7.794
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.375 0.214 7.205 7.794
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.205 7.794
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.203 7.792
16 0.376 0.213 7.203 7.792
17 0.366 0.275 7.198 7.839
18 0.366 0.274 7.198 7.839
19 0.366 0.275 7.197 7.839
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.839
22 0.366 0.275 7.198 7.839
23 0.366 0.275 7.198 7.839
24 0.365 0.274 7.202 7.841
25 0.366 0.275 7.198 7.839
26 0.366 0.275 7.198 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.367 0.275 7.196 7.837
30 0.366 0.275 7.196 7.837
31 0.365 0.274 7.202 7.841
32 0.366 0.275 7.196 7.837
33 0.367 0.276 7.197 7.839
34 0.366 0.274 7.197 7.837
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.199 7.839
37 0.366 0.274 7.199 7.839
38 0.366 0.274 7.198 7.838
39 0.366 0.274 7.199 7.839
40 0.366 0.274 7.199 7.840
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.366 0.275 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.199 7.838
46 0.366 0.274 7.198 7.839
47 0.366 0.274 7.199 7.840
48 0.366 0.274 7.200 7.840
49 0.377 0.223 7.215 7.815
50 0.375 0.214 7.211 7.800
51 0.355 0.239 7.167 7.762
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.803
54 0.376 0.215 7.201 7.793
55 0.376 0.215 7.210 7.801
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.209 7.795
58 0.375 0.213 7.209 7.797
59 0.376 0.215 7.202 7.793
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.152 0.612 0.348 2.111
66 1.137 0.619 0.341 2.097
67 1.139 0.744 0.339 2.222
68 1.171 0.625 0.351 2.148
69 0.147 0.644 0.000 0.791
70 0.147 0.640 0.000 0.787
71 0.155 0.623 0.000 0.778
72 0.155 0.622 0.000 0.778
73 0.523 0.694 0.109 1.325
--------------------------------------------------
tot 29.44 21.51 462.33 513.27
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 -0.000 -0.000 -0.000 -0.000
37 -0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 -0.000 -0.000 -0.000 -0.000
40 -0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 -0.000 -0.000 0.000 0.000
48 -0.000 -0.000 -0.000 -0.000
49 -0.000 -0.000 0.000 0.000
50 -0.000 -0.000 -0.000 -0.000
51 0.000 -0.000 0.000 0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 -0.000 -0.000
58 -0.000 -0.000 -0.000 -0.000
59 -0.000 -0.000 0.000 -0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 -0.000 -0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 0.000 0.000 -0.000 0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 -0.000 -0.000 -0.000 -0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7489.284
User time (sec): 5832.019
System time (sec): 1657.265
Elapsed time (sec): 7502.625
Maximum memory used (kb): 220436.
Average memory used (kb): N/A
Minor page faults: 252057
Major page faults: 0
Voluntary context switches: 4184