iterations/neb3_max1_image01_iter13_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 2024.10.03 07:13:28
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 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77
41 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78
5 2.78 10 2.78 34 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 20 2.77 24 2.77 39 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.78 3 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78
34 2.78 14 2.78 12 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
48 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78
31 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 57 2.79 24 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 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 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 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 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 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 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
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 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
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 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 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 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
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 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 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 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
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 0.353 0.331- 69 0.98 66 1.55 67 2.18
66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.391 0.441 0.338- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.284 0.594 0.430-
73 0.398 0.475 0.410-
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666651830 0.666677860 0.999905860
0.416667130 0.916662170 0.999904700
0.416667290 0.666678030 0.999906580
0.166660490 0.916673670 0.999890340
0.916655700 0.416662770 0.999909960
0.916643030 0.166658790 0.999890430
0.666665010 0.416664610 0.999891520
0.166654520 0.166667110 0.999908490
0.916645870 0.916701000 0.999893630
0.916648390 0.666689980 0.999909050
0.666662980 0.916674650 0.999892810
0.166657890 0.666687310 0.999909190
0.666693230 0.166657370 0.999891010
0.416679350 0.416666600 0.999908750
0.416680770 0.166658540 0.999909170
0.166660640 0.416670730 0.999900330
0.750007740 0.749960110 0.077976730
0.750009720 0.500008590 0.077973510
0.500007010 0.749983670 0.077998760
0.000087240 0.499934020 0.078034410
0.499979650 0.999986770 0.077974420
0.249937630 0.250063970 0.078025400
0.250021350 0.999997580 0.077968590
0.000074810 0.250056270 0.078004670
0.499996170 0.500017340 0.077967920
0.250018000 0.749992820 0.077970970
0.249954350 0.499949610 0.078012970
0.000048680 0.749888480 0.077986670
0.750044910 0.249955960 0.077971660
0.750009110 0.000013600 0.077971850
0.499903330 0.250028260 0.077984030
0.999984810 0.000019380 0.077965400
0.332581870 0.333074290 0.156125720
0.084169880 0.582046170 0.156327770
0.084437100 0.333470850 0.156621300
0.833592700 0.582902130 0.155706070
0.584080650 0.082936900 0.155475820
0.583999080 0.832787680 0.155622440
0.333930580 0.082370920 0.155619930
0.834017680 0.832899540 0.155443760
0.583874080 0.582524890 0.155740650
0.584522570 0.332145400 0.155260390
0.333785100 0.583258380 0.155489970
0.834166730 0.332554390 0.155469460
0.333662110 0.832767090 0.155670130
0.083471530 0.083034730 0.155450950
0.083261840 0.833198550 0.155364630
0.833854980 0.082745840 0.155836340
0.419953280 0.415136640 0.233406210
0.419672200 0.163003970 0.234523660
0.167822280 0.414675530 0.236977770
0.668162690 0.165055670 0.235223530
0.167665280 0.667474650 0.234454460
0.917543530 0.915590890 0.234988220
0.915782170 0.667072200 0.234747790
0.667910430 0.915239020 0.234892770
0.167924520 0.163123000 0.234618250
0.915526910 0.415636050 0.234756660
0.917538690 0.165322930 0.234975800
0.667992310 0.415343950 0.235054190
0.418028380 0.914680720 0.234933330
0.417922190 0.665616370 0.235348930
0.167669020 0.915285980 0.234868260
0.667193400 0.665597790 0.235020360
0.475037970 0.352789590 0.330663950
0.396364390 0.509520950 0.318385000
0.251890020 0.431304720 0.323215400
0.085989060 0.511275190 0.320826780
0.390805530 0.440678760 0.338242070
0.169117510 0.422133430 0.313817130
0.531960320 0.465123170 0.403923160
0.284488540 0.593605570 0.430262870
0.398116410 0.474707300 0.410219710
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 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)
0.66665183 0.66667786 0.99990586
0.41666713 0.91666217 0.99990470
0.41666729 0.66667803 0.99990658
0.16666049 0.91667367 0.99989034
0.91665570 0.41666277 0.99990996
0.91664303 0.16665879 0.99989043
0.66666501 0.41666461 0.99989152
0.16665452 0.16666711 0.99990849
0.91664587 0.91670100 0.99989363
0.91664839 0.66668998 0.99990905
0.66666298 0.91667465 0.99989281
0.16665789 0.66668731 0.99990919
0.66669323 0.16665737 0.99989101
0.41667935 0.41666660 0.99990875
0.41668077 0.16665854 0.99990917
0.16666064 0.41667073 0.99990033
0.75000774 0.74996011 0.07797673
0.75000972 0.50000859 0.07797351
0.50000701 0.74998367 0.07799876
0.00008724 0.49993402 0.07803441
0.49997965 0.99998677 0.07797442
0.24993763 0.25006397 0.07802540
0.25002135 0.99999758 0.07796859
0.00007481 0.25005627 0.07800467
0.49999617 0.50001734 0.07796792
0.25001800 0.74999282 0.07797097
0.24995435 0.49994961 0.07801297
0.00004868 0.74988848 0.07798667
0.75004491 0.24995596 0.07797166
0.75000911 0.00001360 0.07797185
0.49990333 0.25002826 0.07798403
0.99998481 0.00001938 0.07796540
0.33258187 0.33307429 0.15612572
0.08416988 0.58204617 0.15632777
0.08443710 0.33347085 0.15662130
0.83359270 0.58290213 0.15570607
0.58408065 0.08293690 0.15547582
0.58399908 0.83278768 0.15562244
0.33393058 0.08237092 0.15561993
0.83401768 0.83289954 0.15544376
0.58387408 0.58252489 0.15574065
0.58452257 0.33214540 0.15526039
0.33378510 0.58325838 0.15548997
0.83416673 0.33255439 0.15546946
0.33366211 0.83276709 0.15567013
0.08347153 0.08303473 0.15545095
0.08326184 0.83319855 0.15536463
0.83385498 0.08274584 0.15583634
0.41995328 0.41513664 0.23340621
0.41967220 0.16300397 0.23452366
0.16782228 0.41467553 0.23697777
0.66816269 0.16505567 0.23522353
0.16766528 0.66747465 0.23445446
0.91754353 0.91559089 0.23498822
0.91578217 0.66707220 0.23474779
0.66791043 0.91523902 0.23489277
0.16792452 0.16312300 0.23461825
0.91552691 0.41563605 0.23475666
0.91753869 0.16532293 0.23497580
0.66799231 0.41534395 0.23505419
0.41802838 0.91468072 0.23493333
0.41792219 0.66561637 0.23534893
0.16766902 0.91528598 0.23486826
0.66719340 0.66559779 0.23502036
0.47503797 0.35278959 0.33066395
0.39636439 0.50952095 0.31838500
0.25189002 0.43130472 0.32321540
0.08598906 0.51127519 0.32082678
0.39080553 0.44067876 0.33824207
0.16911751 0.42213343 0.31381713
0.53196032 0.46512317 0.40392316
0.28448854 0.59360557 0.43026287
0.39811641 0.47470730 0.41021971
position of ions in cartesian coordinates (Angst):
11.08679756 6.40113217 29.04967501
9.70101771 8.80136579 29.04964131
8.31524490 6.40113381 29.04969592
6.92928284 8.80147621 29.04922411
12.47261931 4.00060302 29.04979412
11.08659428 1.60018055 29.04922673
9.70100773 4.00062069 29.04925839
2.77159279 1.60026043 29.04975141
15.24444725 8.80173862 29.04931970
13.85855160 6.40124854 29.04976768
12.47276588 8.80148561 29.04929587
5.54346713 6.40122291 29.04977175
8.31541797 1.60016691 29.04924358
6.92945275 4.00063980 29.04975897
5.54356131 1.60017815 29.04977117
4.15754321 4.00067945 29.04951435
12.47262718 7.20076978 2.26541193
11.08705538 4.80085100 2.26531838
9.70102469 7.20099599 2.26605196
2.77232646 4.80013502 2.26708767
11.08660104 9.60141002 2.26534482
4.15725062 2.40099847 2.26682591
8.31539829 9.60151381 2.26517544
1.38700384 2.40092454 2.26622365
8.31522866 4.80093502 2.26515598
6.92947226 7.20108385 2.26524459
5.54266455 4.80028470 2.26646479
4.15750900 7.20008202 2.26570071
9.70129128 2.39996141 2.26526463
8.31535139 0.00013058 2.26527015
6.92839739 2.40065560 2.26562401
11.08683902 0.00018608 2.26508277
5.53368261 3.19802514 4.53582843
4.15972688 5.58853787 4.54169847
2.78472467 3.20183272 4.55022622
12.47324772 5.59675640 4.52363659
6.93540032 0.79632172 4.51694727
11.09125626 7.99604176 4.52120693
4.15887402 0.79088744 4.52113401
13.86380757 7.99711579 4.51601585
9.70255114 5.59313431 4.52464122
8.32177470 3.18910636 4.51068851
6.93390569 5.60017695 4.51735836
11.09182175 3.19303330 4.51676249
8.31568117 7.99584407 4.52259244
1.38573938 0.79726104 4.51622473
5.54191020 7.99998675 4.51371693
9.70356420 0.79448725 4.52742124
6.95726923 3.98594983 6.78101291
5.55646807 1.56508866 6.81347753
4.15936190 3.98152247 6.88477533
8.32283078 1.58478813 6.83381044
5.55900054 6.40878258 6.81146710
15.24824568 8.79107985 6.82697411
13.85106673 6.40491844 6.81998904
12.47863789 8.78770136 6.82420106
2.76602656 1.56623153 6.81622559
12.45441296 3.99074493 6.82024674
11.08911910 1.58735424 6.82661328
9.70840236 3.98794032 6.82889070
9.70512568 8.78234082 6.82537943
8.32327259 6.39094024 6.83745361
6.93277172 8.78815225 6.82348899
11.08681458 6.39076184 6.82790786
7.22236992 3.38732232 9.60658465
7.21895627 4.89218428 9.24985156
5.18359561 4.14118825 9.39018632
3.78758056 4.90902768 9.32079115
6.77570250 4.23119344 9.82674730
4.21506448 4.05312977 9.11714393
8.47617791 4.46589735 11.73494125
6.44471879 5.69952587 12.50017331
7.04539301 4.55791973 11.91787121
--------------------------------------------------------------------------------------------------------
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 4762 (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) : 0.4224278E+04 (-0.2538809E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.961831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793120
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400454.04937832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53695741
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00086308
eigenvalues EBANDS = 2457.17248257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.27790879 eV
energy without entropy = 4224.27704571 energy(sigma->0) = 4224.27762109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328449E+04 (-0.3929949E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.961831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793120
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400454.04937832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53695741
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00154513
eigenvalues EBANDS = -1871.27443885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.17142084 eV
energy without entropy = -104.16987571 energy(sigma->0) = -104.17090580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3219162E+03 (-0.3013958E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.961831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793120
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400454.04937832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53695741
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01373487
eigenvalues EBANDS = -2193.20587708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.08757907 eV
energy without entropy = -426.10131394 energy(sigma->0) = -426.09215736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8460608E+01 (-0.8352566E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.961831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793120
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400454.04937832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53695741
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01375460
eigenvalues EBANDS = -2201.66650469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54818695 eV
energy without entropy = -434.56194155 energy(sigma->0) = -434.55277182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.2883524E+00 (-0.2875403E+00)
number of electron 674.0000014 magnetization 69.8254584
augmentation part 188.6545907 magnetization 54.2899784
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.961831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10208E+02 rms(broyden)= 0.10207E+02
rms(prec ) = 0.10274E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793120
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400454.04937832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53695741
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01386243
eigenvalues EBANDS = -2201.95496492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83653936 eV
energy without entropy = -434.85040179 energy(sigma->0) = -434.84116017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.5393320E+02 (-0.1084665E+02)
number of electron 674.0000015 magnetization 66.6579896
augmentation part 198.9116126 magnetization 48.7119594
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.407807 electrons x Angstroem
Tr[quadrupol] -14396.037548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004865 eV
added-field ion interaction 7.388006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69578E+01 rms(broyden)= 0.69575E+01
rms(prec ) = 0.72772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
1.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03532059
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399694.11621429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.45943779
PAW double counting = 52279.31481046 -50571.02284375
entropy T*S EENTRO = 0.01017849
eigenvalues EBANDS = -2832.70115897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.90334052 eV
energy without entropy = -380.91351901 energy(sigma->0) = -380.90673335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10790
total energy-change (2. order) :-0.3038606E+03 (-0.3136889E+02)
number of electron 674.0000014 magnetization 64.9593067
augmentation part 184.8655709 magnetization 43.5981618
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.239605 electrons x Angstroem
Tr[quadrupol] -14414.708446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.803157 eV
added-field ion interaction -110.555814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13087E+02 rms(broyden)= 0.13086E+02
rms(prec ) = 0.17001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
1.2229 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1242.29320975
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400525.16331631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.19611396
PAW double counting = 57167.10742856 -55500.53151668
entropy T*S EENTRO = -0.00108703
eigenvalues EBANDS = -2131.78192998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -684.76396859 eV
energy without entropy = -684.76288155 energy(sigma->0) = -684.76360624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) : 0.1657568E+03 (-0.1204207E+02)
number of electron 674.0000016 magnetization 62.6948880
augmentation part 197.3093107 magnetization 49.0861612
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 3.534575 electrons x Angstroem
Tr[quadrupol] -14410.853098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.365492 eV
added-field ion interaction 95.671310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92702E+01 rms(broyden)= 0.92698E+01
rms(prec ) = 0.11002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
1.5424 0.3909 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.95799805
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400104.38513350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.53293099
PAW double counting = 59459.39780521 -57820.01861387
entropy T*S EENTRO = -0.00859827
eigenvalues EBANDS = -2566.60064055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.00712280 eV
energy without entropy = -518.99852453 energy(sigma->0) = -519.00425671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.1269186E+03 (-0.6307510E+01)
number of electron 674.0000015 magnetization 60.7586945
augmentation part 202.6386629 magnetization 47.2673693
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.877380 electrons x Angstroem
Tr[quadrupol] -14389.477317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022521 eV
added-field ion interaction 23.748278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43531E+01 rms(broyden)= 0.43529E+01
rms(prec ) = 0.52057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
1.7541 0.5886 0.4249 0.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.37793765
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399511.69473076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67612402
PAW double counting = 61739.39876883 -60124.41006658
entropy T*S EENTRO = 0.00526059
eigenvalues EBANDS = -2938.55892637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.08850347 eV
energy without entropy = -392.09376406 energy(sigma->0) = -392.09025700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.6741965E+01 (-0.3478574E+01)
number of electron 674.0000015 magnetization 59.0370216
augmentation part 200.7550239 magnetization 43.5575300
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.067361 electrons x Angstroem
Tr[quadrupol] -14402.938609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033329 eV
added-field ion interaction -32.075145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35696E+01 rms(broyden)= 0.35689E+01
rms(prec ) = 0.47354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
1.9234 0.6749 0.3791 0.3791 0.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.54370572
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399913.54876936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.81219048
PAW double counting = 61807.82938328 -60183.01252185
entropy T*S EENTRO = -0.00731036
eigenvalues EBANDS = -2486.08034526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.34653820 eV
energy without entropy = -385.33922784 energy(sigma->0) = -385.34410142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.1365781E+02 (-0.1982941E+01)
number of electron 674.0000016 magnetization 57.2102359
augmentation part 200.1611466 magnetization 42.3393830
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.784937 electrons x Angstroem
Tr[quadrupol] -14412.265858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018025 eV
added-field ion interaction 32.955910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49163E+01 rms(broyden)= 0.49160E+01
rms(prec ) = 0.65851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
2.2019 0.7506 0.4111 0.4111 0.1399 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.59006508
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400097.39020472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.51668340
PAW double counting = 62324.27845696 -60700.99174542
entropy T*S EENTRO = 0.01393821
eigenvalues EBANDS = -2381.13866616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.00434350 eV
energy without entropy = -399.01828171 energy(sigma->0) = -399.00898957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9755
total energy-change (2. order) : 0.2226473E+02 (-0.6158102E+00)
number of electron 674.0000015 magnetization 56.6522191
augmentation part 200.5626029 magnetization 42.2443590
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.721596 electrons x Angstroem
Tr[quadrupol] -14405.807341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015233 eV
added-field ion interaction 25.990557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27163E+01 rms(broyden)= 0.27162E+01
rms(prec ) = 0.32693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6435
1.9823 0.7396 0.7396 0.3469 0.3469 0.1384 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.62750437
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399985.67668297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.84618771
PAW double counting = 63146.26840946 -61531.80506498
entropy T*S EENTRO = -0.00068700
eigenvalues EBANDS = -2455.11641123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.73961548 eV
energy without entropy = -376.73892848 energy(sigma->0) = -376.73938648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10060
total energy-change (2. order) : 0.2757380E+01 (-0.2446134E+00)
number of electron 674.0000015 magnetization 55.9323080
augmentation part 200.8925694 magnetization 39.7644768
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.648356 electrons x Angstroem
Tr[quadrupol] -14403.667009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012298 eV
added-field ion interaction 17.549226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20152E+01 rms(broyden)= 0.20151E+01
rms(prec ) = 0.25104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5979
2.0017 0.6856 0.6856 0.3868 0.3868 0.1393 0.3036 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.18910867
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399938.63382188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80131476
PAW double counting = 62702.06339583 -61082.97169206
entropy T*S EENTRO = -0.00323830
eigenvalues EBANDS = -2496.54443147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.98223530 eV
energy without entropy = -373.97899700 energy(sigma->0) = -373.98115587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.1772553E+01 (-0.1586998E+00)
number of electron 674.0000015 magnetization 54.1338751
augmentation part 200.9035674 magnetization 38.6843772
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.552493 electrons x Angstroem
Tr[quadrupol] -14401.943390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008930 eV
added-field ion interaction 23.196657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13162E+01 rms(broyden)= 0.13162E+01
rms(prec ) = 0.14181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
2.0996 0.8280 0.8280 0.5854 0.3411 0.3411 0.1390 0.2854 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.83990728
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399890.74170720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.09710162
PAW double counting = 62652.72380830 -61032.86120811
entropy T*S EENTRO = -0.01173926
eigenvalues EBANDS = -2549.91808050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.75478872 eV
energy without entropy = -375.74304946 energy(sigma->0) = -375.75087563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.5277951E+01 (-0.1457019E+00)
number of electron 674.0000015 magnetization 51.6610425
augmentation part 201.0584655 magnetization 35.8303548
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.484051 electrons x Angstroem
Tr[quadrupol] -14398.742716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006855 eV
added-field ion interaction 17.434626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16314E+01 rms(broyden)= 0.16313E+01
rms(prec ) = 0.20453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.1224 0.9690 0.9690 0.5091 0.5091 0.3729 0.3729 0.1389 0.2065 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.07995132
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399842.47281116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.82064454
PAW double counting = 62866.19203088 -61248.37151772
entropy T*S EENTRO = -0.00502283
eigenvalues EBANDS = -2592.39314391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.03273973 eV
energy without entropy = -381.02771690 energy(sigma->0) = -381.03106545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10641
total energy-change (2. order) :-0.4182532E+01 (-0.1239106E+00)
number of electron 674.0000015 magnetization 49.8804127
augmentation part 200.6897188 magnetization 35.2622659
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.506116 electrons x Angstroem
Tr[quadrupol] -14399.228622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007494 eV
added-field ion interaction 15.209239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19280E+01 rms(broyden)= 0.19280E+01
rms(prec ) = 0.24879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6289
1.9412 1.0766 1.0766 0.6009 0.6009 0.3521 0.3521 0.3593 0.1390 0.2275
0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.85392518
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399885.95428563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.36753524
PAW double counting = 62961.39416843 -61343.36471486
entropy T*S EENTRO = -0.01826731
eigenvalues EBANDS = -2549.61076168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.21527147 eV
energy without entropy = -385.19700417 energy(sigma->0) = -385.20918237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) :-0.1300166E+01 (-0.6851478E-01)
number of electron 674.0000015 magnetization 47.5952141
augmentation part 200.4612822 magnetization 32.4288344
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.400634 electrons x Angstroem
Tr[quadrupol] -14400.913146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004696 eV
added-field ion interaction 10.844079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15894E+01 rms(broyden)= 0.15894E+01
rms(prec ) = 0.20973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
1.7756 1.7756 0.9192 0.6266 0.6266 0.6805 0.3468 0.3468 0.1390 0.2408
0.1945 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.49156383
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399941.01559003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48128809
PAW double counting = 62847.11539440 -61227.07761110
entropy T*S EENTRO = -0.01142809
eigenvalues EBANDS = -2492.61618324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.51543700 eV
energy without entropy = -386.50400892 energy(sigma->0) = -386.51162764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10855
total energy-change (2. order) :-0.1778853E+01 (-0.8267513E-01)
number of electron 674.0000015 magnetization 44.8322098
augmentation part 200.2615624 magnetization 30.0966141
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.424575 electrons x Angstroem
Tr[quadrupol] -14402.790915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005274 eV
added-field ion interaction 10.225322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10507E+01 rms(broyden)= 0.10507E+01
rms(prec ) = 0.12833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
1.9125 1.9125 1.0531 0.6478 0.6478 0.6816 0.3529 0.3529 0.3114 0.1390
0.2452 0.1990 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.87222898
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399990.99635286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.59785082
PAW double counting = 62848.17264459 -61227.78324473
entropy T*S EENTRO = -0.00885773
eigenvalues EBANDS = -2442.26568829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.29429007 eV
energy without entropy = -388.28543234 energy(sigma->0) = -388.29133749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) :-0.3425364E+01 (-0.8515295E-01)
number of electron 674.0000015 magnetization 41.5891222
augmentation part 200.2901096 magnetization 27.6459143
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.546019 electrons x Angstroem
Tr[quadrupol] -14404.304904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008722 eV
added-field ion interaction 27.812149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65332E+00 rms(broyden)= 0.65327E+00
rms(prec ) = 0.68873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.3693 1.9456 0.9210 0.9210 0.6833 0.6833 0.5869 0.3525 0.3525 0.3252
0.1390 0.2329 0.1979 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.45560746
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400004.15243328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.75012255
PAW double counting = 62860.37289041 -61240.55465592
entropy T*S EENTRO = -0.01477042
eigenvalues EBANDS = -2446.69354419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.71965425 eV
energy without entropy = -391.70488383 energy(sigma->0) = -391.71473077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11524
total energy-change (2. order) :-0.4186869E+01 (-0.1072305E+00)
number of electron 674.0000015 magnetization 38.8219289
augmentation part 200.3894229 magnetization 26.0726215
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.620345 electrons x Angstroem
Tr[quadrupol] -14404.150132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011258 eV
added-field ion interaction 35.299795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63302E+00 rms(broyden)= 0.63301E+00
rms(prec ) = 0.65880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
2.7015 1.9577 1.0337 1.0337 0.7073 0.7073 0.4687 0.4687 0.3506 0.3506
0.1390 0.2729 0.2344 0.1987 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.94071718
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399985.56173246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.91474791
PAW double counting = 62808.75931832 -61189.13467555
entropy T*S EENTRO = -0.01459464
eigenvalues EBANDS = -2473.92743333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.90652343 eV
energy without entropy = -395.89192879 energy(sigma->0) = -395.90165855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11316
total energy-change (2. order) :-0.2805437E+01 (-0.7899682E-01)
number of electron 674.0000015 magnetization 36.0353093
augmentation part 200.4369395 magnetization 24.2718581
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.628236 electrons x Angstroem
Tr[quadrupol] -14403.832512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011546 eV
added-field ion interaction 33.874411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55856E+00 rms(broyden)= 0.55855E+00
rms(prec ) = 0.57974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7333
2.9105 2.0278 1.1161 1.1161 0.6988 0.6988 0.5820 0.5820 0.3503 0.3503
0.3151 0.1390 0.2396 0.1915 0.1965 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.51504497
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399973.41221845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.02885939
PAW double counting = 62745.54535482 -61125.72012515
entropy T*S EENTRO = -0.01747609
eigenvalues EBANDS = -2485.76852902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.71196039 eV
energy without entropy = -398.69448430 energy(sigma->0) = -398.70613503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11572
total energy-change (2. order) :-0.3079479E+01 (-0.7833070E-01)
number of electron 674.0000015 magnetization 31.6362432
augmentation part 200.3765374 magnetization 20.9393787
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.609905 electrons x Angstroem
Tr[quadrupol] -14403.986576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010882 eV
added-field ion interaction 31.066292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51556E+00 rms(broyden)= 0.51556E+00
rms(prec ) = 0.53305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7767
3.3517 2.1588 1.2391 1.2391 0.6701 0.6701 0.7417 0.7417 0.3514 0.3514
0.4296 0.2969 0.1390 0.2362 0.1871 0.1997 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.70758976
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399974.23018665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.78368674
PAW double counting = 62674.93266745 -61054.62148474
entropy T*S EENTRO = -0.01412311
eigenvalues EBANDS = -2483.46671822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.79143962 eV
energy without entropy = -401.77731651 energy(sigma->0) = -401.78673192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12483
total energy-change (2. order) :-0.4224760E+01 (-0.1494480E+00)
number of electron 674.0000015 magnetization 25.4860558
augmentation part 200.2166551 magnetization 16.4023247
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.520352 electrons x Angstroem
Tr[quadrupol] -14404.299988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007921 eV
added-field ion interaction 21.847196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53116E+00 rms(broyden)= 0.53115E+00
rms(prec ) = 0.57900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8907
5.2274 2.2142 1.3273 1.3273 0.6844 0.6844 0.8570 0.8570 0.5677 0.3515
0.3515 0.3330 0.1390 0.2938 0.2350 0.1988 0.1900 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.49145517
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399981.81200980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.63582857
PAW double counting = 62568.66137601 -60947.58377478
entropy T*S EENTRO = -0.01897109
eigenvalues EBANDS = -2468.50723250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.01619928 eV
energy without entropy = -405.99722819 energy(sigma->0) = -406.00987558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13241
total energy-change (2. order) :-0.3890119E+01 (-0.2110371E+00)
number of electron 674.0000015 magnetization 19.5247838
augmentation part 200.0887667 magnetization 13.2326819
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.403086 electrons x Angstroem
Tr[quadrupol] -14405.509492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004753 eV
added-field ion interaction 15.721061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62199E+00 rms(broyden)= 0.62198E+00
rms(prec ) = 0.67440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
6.4284 2.3055 1.3909 1.3909 0.8970 0.8970 0.6894 0.6894 0.5652 0.3516
0.3516 0.3517 0.3038 0.1390 0.2343 0.2060 0.1951 0.1951 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.36848834
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399994.92664513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.72521404
PAW double counting = 62451.62077425 -60830.11886508
entropy T*S EENTRO = -0.02566265
eigenvalues EBANDS = -2450.66675076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90631784 eV
energy without entropy = -409.88065518 energy(sigma->0) = -409.89776362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12529
total energy-change (2. order) :-0.2171869E+01 (-0.1206594E+00)
number of electron 674.0000015 magnetization 18.7764173
augmentation part 200.0413745 magnetization 14.9638832
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.258682 electrons x Angstroem
Tr[quadrupol] -14406.927083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001958 eV
added-field ion interaction 7.773625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58773E+00 rms(broyden)= 0.58772E+00
rms(prec ) = 0.61591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
6.4693 2.3108 1.3982 1.3982 0.8976 0.8976 0.6896 0.6896 0.5604 0.3516
0.3516 0.3481 0.3043 0.1390 0.2343 0.2027 0.1927 0.1927 0.1785 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.42384714
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400008.42805520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98023213
PAW double counting = 62318.02231699 -60695.99879812
entropy T*S EENTRO = -0.01863021
eigenvalues EBANDS = -2430.17622898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07818710 eV
energy without entropy = -412.05955689 energy(sigma->0) = -412.07197703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.6344736E+00 (-0.4519276E-02)
number of electron 674.0000015 magnetization 18.7738656
augmentation part 200.0219377 magnetization 15.2504215
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.233065 electrons x Angstroem
Tr[quadrupol] -14407.044407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001589 eV
added-field ion interaction 5.613056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56296E+00 rms(broyden)= 0.56296E+00
rms(prec ) = 0.59010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
6.6033 2.3188 1.4135 1.4135 0.8973 0.8973 0.6904 0.6904 0.5554 0.3516
0.3516 0.2772 0.2772 0.3416 0.3022 0.1390 0.2348 0.2024 0.1936 0.1936
0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.26364718
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400011.28844864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37779972
PAW double counting = 62304.35656247 -60682.26678763
entropy T*S EENTRO = -0.01678400
eigenvalues EBANDS = -2425.25577893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71266067 eV
energy without entropy = -412.69587667 energy(sigma->0) = -412.70706601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11443
total energy-change (2. order) :-0.5970542E-01 (-0.1115516E-02)
number of electron 674.0000015 magnetization 18.9350028
augmentation part 200.0220028 magnetization 15.4164050
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.234459 electrons x Angstroem
Tr[quadrupol] -14406.976404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001608 eV
added-field ion interaction 4.947096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56212E+00 rms(broyden)= 0.56212E+00
rms(prec ) = 0.58902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8416
6.6175 2.3113 1.4355 1.4355 0.8794 0.8794 0.6897 0.6897 0.5566 0.3516
0.3516 0.2625 0.2625 0.3400 0.3004 0.1390 0.2349 0.2011 0.1921 0.1921
0.1781 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.59766791
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400011.29983485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31844402
PAW double counting = 62304.32017472 -60682.23059923
entropy T*S EENTRO = -0.01676142
eigenvalues EBANDS = -2424.57858638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.77236610 eV
energy without entropy = -412.75560467 energy(sigma->0) = -412.76677896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) : 0.7983729E-02 (-0.1819101E-03)
number of electron 674.0000015 magnetization 19.7176032
augmentation part 200.0184578 magnetization 16.0958432
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.231403 electrons x Angstroem
Tr[quadrupol] -14406.961286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001567 eV
added-field ion interaction 4.882614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56252E+00 rms(broyden)= 0.56252E+00
rms(prec ) = 0.59296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
6.7839 2.2220 1.3927 1.3927 0.8212 0.9794 0.8534 0.6931 0.6931 0.5587
0.3518 0.3518 0.3667 0.3667 0.3493 0.3065 0.1390 0.2372 0.2372 0.1979
0.1885 0.1942 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.53322808
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400012.37540633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35400345
PAW double counting = 62310.94827876 -60688.85783150
entropy T*S EENTRO = -0.01764913
eigenvalues EBANDS = -2423.46613485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76438237 eV
energy without entropy = -412.74673324 energy(sigma->0) = -412.75849932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14927
total energy-change (2. order) : 0.8829518E-01 (-0.5471273E-02)
number of electron 674.0000015 magnetization 20.3119867
augmentation part 200.0063711 magnetization 16.1911400
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.212257 electrons x Angstroem
Tr[quadrupol] -14407.233826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001318 eV
added-field ion interaction 4.478634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53299E+00 rms(broyden)= 0.53299E+00
rms(prec ) = 0.54853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
6.7662 2.2085 1.1448 1.3845 1.3845 0.9946 0.8623 0.6939 0.6939 0.5538
0.3982 0.3982 0.3516 0.3516 0.3445 0.3012 0.1390 0.2346 0.1990 0.1896
0.1928 0.2152 0.2152 0.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.12949602
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400025.35467612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54295114
PAW double counting = 62366.59294763 -60744.71590575
entropy T*S EENTRO = -0.02197277
eigenvalues EBANDS = -2409.96605648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67608719 eV
energy without entropy = -412.65411442 energy(sigma->0) = -412.66876293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13863
total energy-change (2. order) : 0.1731096E+00 (-0.2743455E-02)
number of electron 674.0000015 magnetization 22.1268295
augmentation part 200.0080827 magnetization 17.5716517
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.195967 electrons x Angstroem
Tr[quadrupol] -14407.394933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001123 eV
added-field ion interaction 4.134910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53071E+00 rms(broyden)= 0.53071E+00
rms(prec ) = 0.54378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8791
6.8424 2.0601 2.1801 1.3912 1.3912 0.9288 0.9288 0.6961 0.6961 0.5299
0.5299 0.5494 0.3515 0.3515 0.3278 0.3278 0.1390 0.3316 0.3105 0.2495
0.2348 0.1982 0.1887 0.1939 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78596721
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400034.02543976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76482723
PAW double counting = 62401.12838115 -60779.37410333
entropy T*S EENTRO = -0.02479145
eigenvalues EBANDS = -2400.87494783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50297764 eV
energy without entropy = -412.47818619 energy(sigma->0) = -412.49471382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17265
total energy-change (2. order) : 0.1082131E+01 (-0.2840701E-01)
number of electron 674.0000015 magnetization 26.8699347
augmentation part 200.0270685 magnetization 20.8789501
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.131937 electrons x Angstroem
Tr[quadrupol] -14408.022199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000509 eV
added-field ion interaction 2.783882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62361E+00 rms(broyden)= 0.62360E+00
rms(prec ) = 0.64375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
7.4164 3.7692 2.0884 1.4243 1.4243 0.8811 0.8811 0.6967 0.6967 0.7263
0.7263 0.5941 0.3515 0.3515 0.3837 0.3837 0.3352 0.3352 0.1390 0.2579
0.2349 0.1982 0.1939 0.1891 0.1896 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43555342
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400064.72038084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98793157
PAW double counting = 62506.74169884 -60885.34283823
entropy T*S EENTRO = -0.02810520
eigenvalues EBANDS = -2368.61183553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42084682 eV
energy without entropy = -411.39274162 energy(sigma->0) = -411.41147842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17915
total energy-change (2. order) : 0.5173909E+01 (-0.2174883E+00)
number of electron 674.0000015 magnetization 31.7455469
augmentation part 200.1399699 magnetization 22.5098751
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.041195 electrons x Angstroem
Tr[quadrupol] -14409.885141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -0.869206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10433E+01 rms(broyden)= 0.10433E+01
rms(prec ) = 0.10837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
7.3104 5.4841 1.9637 1.4687 1.4687 0.9271 0.9271 0.6971 0.6971 0.8093
0.8093 0.6142 0.3514 0.3514 0.3676 0.3676 0.3821 0.3269 0.1390 0.2617
0.2617 0.2344 0.1982 0.1939 0.1887 0.1732 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78292410
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400152.23563651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.24268038
PAW double counting = 62793.52306133 -61173.14932690
entropy T*S EENTRO = -0.00041866
eigenvalues EBANDS = -2276.52735036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.24693747 eV
energy without entropy = -406.24651881 energy(sigma->0) = -406.24679792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17887
total energy-change (2. order) : 0.7071555E+01 (-0.2134187E+00)
number of electron 674.0000015 magnetization 31.5887885
augmentation part 200.1832272 magnetization 20.3144715
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.186806 electrons x Angstroem
Tr[quadrupol] -14411.338878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001021 eV
added-field ion interaction -3.941609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14225E+01 rms(broyden)= 0.14225E+01
rms(prec ) = 0.14761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
7.5723 4.9945 1.9906 1.4562 1.4562 0.8918 0.8918 0.8188 0.8188 0.6973
0.6973 0.6285 0.3514 0.3514 0.3952 0.3660 0.3660 0.3222 0.1390 0.2650
0.2650 0.2346 0.1982 0.1887 0.1939 0.0895 0.1739 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70955039
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400232.86530756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.81973271
PAW double counting = 63069.42881041 -61450.03678272
entropy T*S EENTRO = -0.00925103
eigenvalues EBANDS = -2191.33926391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.17538257 eV
energy without entropy = -399.16613153 energy(sigma->0) = -399.17229889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12416
total energy-change (2. order) : 0.3548926E+00 (-0.1113717E-02)
number of electron 674.0000015 magnetization 31.2152322
augmentation part 200.1653501 magnetization 20.0284017
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.183577 electrons x Angstroem
Tr[quadrupol] -14411.284425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000986 eV
added-field ion interaction -3.873484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14066E+01 rms(broyden)= 0.14066E+01
rms(prec ) = 0.14589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
7.6590 4.9793 2.0132 1.4372 1.4372 0.8976 0.8976 0.8141 0.8141 0.6970
0.6970 0.6356 0.3514 0.3514 0.4049 0.3629 0.3629 0.1679 0.3215 0.1390
0.2634 0.2634 0.2345 0.1982 0.1887 0.1939 0.1731 0.0484 0.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77771012
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400231.04445203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.19628790
PAW double counting = 63062.30905047 -61442.89274000
entropy T*S EENTRO = -0.00923602
eigenvalues EBANDS = -2193.27423957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.82049000 eV
energy without entropy = -398.81125398 energy(sigma->0) = -398.81741132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12096
total energy-change (2. order) :-0.2687299E+00 (-0.1069257E-02)
number of electron 674.0000015 magnetization 31.0830512
augmentation part 200.1853799 magnetization 20.0698340
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.184704 electrons x Angstroem
Tr[quadrupol] -14411.368174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000998 eV
added-field ion interaction -3.897268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14195E+01 rms(broyden)= 0.14195E+01
rms(prec ) = 0.14780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9388
7.7583 5.0432 1.9609 1.4514 1.4514 0.9029 0.9029 0.8614 0.8614 0.6967
0.6967 0.4119 0.6049 0.3544 0.3544 0.3514 0.3514 0.3762 0.3762 0.3401
0.3401 0.1390 0.2690 0.2690 0.2347 0.1982 0.1887 0.1939 0.1745 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75391438
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400229.72748965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.03050353
PAW double counting = 63041.65111677 -61422.23381622
entropy T*S EENTRO = -0.00748998
eigenvalues EBANDS = -2194.67308785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.08921987 eV
energy without entropy = -399.08172989 energy(sigma->0) = -399.08672321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12784
total energy-change (2. order) : 0.2410460E+00 (-0.1203217E-02)
number of electron 674.0000015 magnetization 29.3370447
augmentation part 200.2096896 magnetization 18.3893003
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.203002 electrons x Angstroem
Tr[quadrupol] -14411.561640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001206 eV
added-field ion interaction -4.283340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14680E+01 rms(broyden)= 0.14680E+01
rms(prec ) = 0.15293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
8.1881 4.8036 1.8115 1.5126 1.5126 0.8884 0.8884 0.9157 0.9157 0.6165
0.6972 0.6972 0.5529 0.5529 0.6026 0.3514 0.3514 0.3690 0.3690 0.3834
0.1390 0.3196 0.2687 0.2687 0.2660 0.2348 0.1982 0.1939 0.1887 0.1746
0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36763512
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400232.89784300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.34500055
PAW double counting = 63041.93166951 -61422.72544758
entropy T*S EENTRO = -0.00646471
eigenvalues EBANDS = -2190.97985285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.84817382 eV
energy without entropy = -398.84170911 energy(sigma->0) = -398.84601892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16604
total energy-change (2. order) :-0.1221825E+01 (-0.1910642E-01)
number of electron 674.0000015 magnetization 24.9143320
augmentation part 200.2516100 magnetization 14.5602992
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.233863 electrons x Angstroem
Tr[quadrupol] -14411.936304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001600 eV
added-field ion interaction -6.330038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15033E+01 rms(broyden)= 0.15033E+01
rms(prec ) = 0.15699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
9.8679 3.6506 1.7306 1.5846 1.5846 0.8567 0.9839 0.9839 0.9669 0.9669
0.6939 0.6939 0.7300 0.7300 0.6471 0.5180 0.3514 0.3514 0.3649 0.3649
0.1390 0.3109 0.3109 0.2833 0.2736 0.1982 0.1887 0.1939 0.2352 0.2317
0.1745 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.32054187
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400225.73054253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.46214235
PAW double counting = 62990.09533007 -61371.36604974
entropy T*S EENTRO = -0.00111967
eigenvalues EBANDS = -2195.96743050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.06999900 eV
energy without entropy = -400.06887933 energy(sigma->0) = -400.06962578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17768
total energy-change (2. order) :-0.3889923E+01 (-0.8634168E-01)
number of electron 674.0000015 magnetization 20.3734639
augmentation part 200.3094042 magnetization 11.3672466
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.230168 electrons x Angstroem
Tr[quadrupol] -14412.307982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001550 eV
added-field ion interaction -6.916743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14763E+01 rms(broyden)= 0.14763E+01
rms(prec ) = 0.15705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
11.5816 2.7906 1.8136 1.5833 1.5833 0.9983 1.0824 1.0824 1.1004 1.1004
0.6935 0.6935 0.6794 0.6794 0.7007 0.5484 0.3514 0.3514 0.3706 0.3706
0.3626 0.1390 0.3033 0.3033 0.2678 0.2678 0.2347 0.1887 0.1982 0.1939
0.2129 0.1745 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73388730
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400186.62154166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.05512393
PAW double counting = 62823.28404460 -61205.19032871
entropy T*S EENTRO = -0.00439944
eigenvalues EBANDS = -2234.33383674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.95992157 eV
energy without entropy = -403.95552213 energy(sigma->0) = -403.95845509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17840
total energy-change (2. order) :-0.3462144E+01 (-0.7374417E-01)
number of electron 674.0000015 magnetization 18.6941499
augmentation part 200.3615390 magnetization 12.1337455
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.174027 electrons x Angstroem
Tr[quadrupol] -14412.140250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000886 eV
added-field ion interaction -5.748888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13508E+01 rms(broyden)= 0.13508E+01
rms(prec ) = 0.14852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9869
11.8871 2.6373 1.8679 1.5729 1.5729 1.0453 1.1871 1.1871 1.0340 1.0340
0.6940 0.6940 0.7220 0.6789 0.6789 0.4894 0.3515 0.3515 0.3785 0.3785
0.3623 0.3211 0.3211 0.1390 0.2621 0.2621 0.0484 0.2346 0.2203 0.1982
0.1939 0.1888 0.1749 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.90240629
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400130.95497232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.58509869
PAW double counting = 62626.81838425 -61008.94145690
entropy T*S EENTRO = -0.02364785
eigenvalues EBANDS = -2290.92500683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.42206553 eV
energy without entropy = -407.39841768 energy(sigma->0) = -407.41418291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16097
total energy-change (2. order) :-0.1033909E+01 (-0.9488253E-02)
number of electron 674.0000015 magnetization 18.5609972
augmentation part 200.3733753 magnetization 13.0358504
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.163221 electrons x Angstroem
Tr[quadrupol] -14411.997411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000779 eV
added-field ion interaction -5.391943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13085E+01 rms(broyden)= 0.13085E+01
rms(prec ) = 0.14526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
11.8753 2.6576 1.8624 1.5727 1.5727 1.0378 1.1925 1.1925 1.0329 1.0329
0.6940 0.6940 0.7197 0.6766 0.6766 0.4897 0.3515 0.3515 0.3776 0.3776
0.3712 0.3240 0.3240 0.0485 0.1390 0.2616 0.2616 0.2343 0.2312 0.1747
0.1982 0.1887 0.1938 0.1908 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.25945763
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400110.18454360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.46347600
PAW double counting = 62550.17085686 -60932.26948512
entropy T*S EENTRO = -0.01866836
eigenvalues EBANDS = -2311.99419706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.45597451 eV
energy without entropy = -408.43730615 energy(sigma->0) = -408.44975173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.6977110E-01 (-0.1143606E-03)
number of electron 674.0000015 magnetization 17.8690772
augmentation part 200.3715848 magnetization 12.4206547
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.164109 electrons x Angstroem
Tr[quadrupol] -14411.987806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000788 eV
added-field ion interaction -5.421270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13039E+01 rms(broyden)= 0.13039E+01
rms(prec ) = 0.14473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9572
12.1896 2.3815 1.8931 1.5666 1.5666 1.1300 1.1590 1.1590 1.0270 1.0270
0.6941 0.6941 0.7424 0.6874 0.6874 0.3850 0.3850 0.5058 0.3514 0.3514
0.3740 0.3740 0.3701 0.3153 0.3153 0.1390 0.2657 0.2657 0.0484 0.2341
0.2341 0.1982 0.1939 0.1887 0.1747 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.23012233
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400109.03547971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.38166211
PAW double counting = 62544.98325653 -60927.06531828
entropy T*S EENTRO = -0.01817599
eigenvalues EBANDS = -2313.11894176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.52574562 eV
energy without entropy = -408.50756963 energy(sigma->0) = -408.51968695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13771
total energy-change (2. order) :-0.3059976E+00 (-0.1214041E-02)
number of electron 674.0000015 magnetization 17.7779781
augmentation part 200.3732198 magnetization 12.7321832
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.162797 electrons x Angstroem
Tr[quadrupol] -14411.944368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000775 eV
added-field ion interaction -5.377924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12869E+01 rms(broyden)= 0.12869E+01
rms(prec ) = 0.14307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9405
12.0500 2.5393 1.8893 1.5675 1.5675 1.0618 1.1659 1.1659 1.0371 1.0371
0.6944 0.6944 0.7337 0.6960 0.6960 0.3343 0.5135 0.3979 0.3979 0.3514
0.3514 0.3731 0.3731 0.3655 0.3103 0.3103 0.1390 0.2674 0.2674 0.0484
0.2346 0.2319 0.1982 0.1939 0.1887 0.1748 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.27348061
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400102.18040813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.03950770
PAW double counting = 62520.62320428 -60902.65142380
entropy T*S EENTRO = -0.01495134
eigenvalues EBANDS = -2320.03828167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83174320 eV
energy without entropy = -408.81679187 energy(sigma->0) = -408.82675942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10742
total energy-change (2. order) :-0.4643961E-01 (-0.4353283E-04)
number of electron 674.0000015 magnetization 18.9018662
augmentation part 200.3730028 magnetization 13.9087769
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.162259 electrons x Angstroem
Tr[quadrupol] -14411.936163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000770 eV
added-field ion interaction -5.360155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12847E+01 rms(broyden)= 0.12847E+01
rms(prec ) = 0.14288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
11.7045 3.2916 1.9303 1.5943 1.5943 0.9924 0.9924 1.1970 1.1970 1.0721
1.0721 0.6951 0.6951 0.7683 0.7683 0.6900 0.5939 0.5939 0.5493 0.3514
0.3514 0.3687 0.3687 0.3722 0.3091 0.3091 0.1390 0.0484 0.2675 0.2675
0.2348 0.2405 0.1982 0.1887 0.1939 0.2127 0.1752 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.29125453
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400101.28331298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.98877052
PAW double counting = 62517.82884553 -60899.85318088
entropy T*S EENTRO = -0.01455208
eigenvalues EBANDS = -2320.95313659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87818281 eV
energy without entropy = -408.86363073 energy(sigma->0) = -408.87333212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15851
total energy-change (2. order) : 0.3754045E+00 (-0.2364918E-02)
number of electron 674.0000015 magnetization 21.4212719
augmentation part 200.3700281 magnetization 15.7586175
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.173744 electrons x Angstroem
Tr[quadrupol] -14412.077726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000883 eV
added-field ion interaction -5.739560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13123E+01 rms(broyden)= 0.13123E+01
rms(prec ) = 0.14554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
11.4819 4.7910 2.0553 1.6527 1.6527 1.4222 1.4222 1.1146 1.1146 1.0055
1.0055 0.9035 0.9035 0.6933 0.6933 0.6239 0.6239 0.6661 0.5624 0.4568
0.3514 0.3514 0.3668 0.3668 0.1390 0.3289 0.3196 0.2769 0.2769 0.2847
0.0484 0.2348 0.2291 0.1982 0.1939 0.1887 0.1812 0.1756 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.91173736
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400113.18752728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.41992896
PAW double counting = 62547.28938766 -60929.35552748
entropy T*S EENTRO = -0.01943617
eigenvalues EBANDS = -2308.67847049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.50277829 eV
energy without entropy = -408.48334211 energy(sigma->0) = -408.49629956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17731
total energy-change (2. order) : 0.4654922E+00 (-0.8534108E-02)
number of electron 674.0000015 magnetization 25.0005799
augmentation part 200.3785104 magnetization 17.8870354
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.209408 electrons x Angstroem
Tr[quadrupol] -14412.477351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001283 eV
added-field ion interaction -6.917681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13902E+01 rms(broyden)= 0.13902E+01
rms(prec ) = 0.15406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
10.5105 7.3903 2.1654 1.7835 1.7835 1.4997 1.4997 1.1500 1.1500 0.9655
0.9655 0.9813 0.9813 0.6933 0.6933 0.6960 0.6046 0.6046 0.5582 0.5582
0.3514 0.3514 0.3667 0.3667 0.3511 0.1390 0.0484 0.3052 0.3052 0.2731
0.2731 0.2527 0.2347 0.2275 0.1982 0.1939 0.1887 0.1747 0.1800 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73321620
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400136.90083334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.10818346
PAW double counting = 62588.07974049 -60970.28103377
entropy T*S EENTRO = -0.02094817
eigenvalues EBANDS = -2283.87274009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.03728608 eV
energy without entropy = -408.01633791 energy(sigma->0) = -408.03030336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17854
total energy-change (2. order) : 0.7742593E+00 (-0.1224143E-01)
number of electron 674.0000015 magnetization 26.8263731
augmentation part 200.3682757 magnetization 17.8758711
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.229547 electrons x Angstroem
Tr[quadrupol] -14412.944506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001542 eV
added-field ion interaction -7.582991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14818E+01 rms(broyden)= 0.14818E+01
rms(prec ) = 0.16448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
10.1401 8.3570 2.1593 1.8267 1.8267 1.4532 1.4532 1.1556 1.1556 0.9512
0.9512 0.9887 0.9887 0.6933 0.6933 0.6822 0.6047 0.6047 0.5436 0.5436
0.3514 0.3514 0.3670 0.3670 0.3350 0.3350 0.0484 0.1390 0.2812 0.2741
0.2741 0.2552 0.2552 0.2348 0.2283 0.1982 0.1939 0.1887 0.1747 0.1780
0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06764778
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400169.49327191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.27995398
PAW double counting = 62652.93073314 -61035.17795831
entropy T*S EENTRO = -0.00897062
eigenvalues EBANDS = -2250.97829002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.26302682 eV
energy without entropy = -407.25405620 energy(sigma->0) = -407.26003661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17046
total energy-change (2. order) : 0.5382511E+00 (-0.4326099E-02)
number of electron 674.0000015 magnetization 25.9343503
augmentation part 200.3703488 magnetization 16.3401536
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.234867 electrons x Angstroem
Tr[quadrupol] -14413.166161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001614 eV
added-field ion interaction -7.758712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15542E+01 rms(broyden)= 0.15542E+01
rms(prec ) = 0.17275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0262
10.0852 8.5131 2.1590 1.8252 1.8252 1.4488 1.4488 1.1565 1.1565 0.9469
0.9469 0.9896 0.9896 0.6933 0.6933 0.6810 0.6057 0.6057 0.5531 0.5246
0.3514 0.3514 0.3672 0.3672 0.3332 0.3332 0.1390 0.2838 0.2738 0.2738
0.2397 0.2397 0.2348 0.0484 0.2288 0.1982 0.1939 0.1887 0.0818 0.1760
0.1748 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.89185433
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400186.20383188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.04335912
PAW double counting = 62694.56461338 -61076.90538376
entropy T*S EENTRO = -0.00144226
eigenvalues EBANDS = -2234.23107381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.72477573 eV
energy without entropy = -406.72333347 energy(sigma->0) = -406.72429498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15239
total energy-change (2. order) :-0.4033986E+00 (-0.1663579E-02)
number of electron 674.0000015 magnetization 22.9380254
augmentation part 200.3627706 magnetization 13.6556816
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.226977 electrons x Angstroem
Tr[quadrupol] -14413.032750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001507 eV
added-field ion interaction -7.498084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15005E+01 rms(broyden)= 0.15005E+01
rms(prec ) = 0.16702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
10.6255 6.9614 2.1584 1.7992 1.7992 1.1363 1.1363 1.4909 1.4909 0.7799
0.9751 0.9751 0.9773 0.9773 0.6933 0.6933 0.5905 0.5905 0.6183 0.6183
0.5673 0.5673 0.3514 0.3514 0.3665 0.3665 0.3879 0.1390 0.3111 0.3111
0.2750 0.2750 0.2846 0.0484 0.2348 0.2306 0.1982 0.1939 0.1887 0.2132
0.1747 0.1791 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.15258911
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400175.90486824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.52036767
PAW double counting = 62667.59004573 -61049.85797098
entropy T*S EENTRO = -0.00591915
eigenvalues EBANDS = -2244.73954767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.12817438 eV
energy without entropy = -407.12225523 energy(sigma->0) = -407.12620133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17906
total energy-change (2. order) :-0.1277873E+01 (-0.2240180E-01)
number of electron 674.0000015 magnetization 14.5649717
augmentation part 200.3340191 magnetization 6.6339439
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.182910 electrons x Angstroem
Tr[quadrupol] -14412.325094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000979 eV
added-field ion interaction -6.042345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13002E+01 rms(broyden)= 0.13002E+01
rms(prec ) = 0.14561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
13.0786 3.0197 3.0197 2.2092 1.7804 1.7804 1.5460 1.5460 1.1785 1.1785
1.0448 1.0448 0.9894 0.9894 0.6934 0.6934 0.7658 0.7658 0.5899 0.5899
0.6003 0.6003 0.3514 0.3514 0.4100 0.3665 0.3665 0.3545 0.1390 0.0484
0.3040 0.3040 0.2776 0.2776 0.2718 0.2348 0.2313 0.1982 0.1939 0.1887
0.2142 0.1748 0.1789 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.60885670
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400134.07487412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.78255270
PAW double counting = 62574.51618477 -60956.48059253
entropy T*S EENTRO = -0.01886108
eigenvalues EBANDS = -2287.85644313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.40604753 eV
energy without entropy = -408.38718645 energy(sigma->0) = -408.39976051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2919870E+01 (-0.1437112E+00)
number of electron 674.0000015 magnetization 16.1268265
augmentation part 200.3345767 magnetization 12.6552044
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.059426 electrons x Angstroem
Tr[quadrupol] -14410.340591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -1.963103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95431E+00 rms(broyden)= 0.95428E+00
rms(prec ) = 0.10894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
8.8735 3.3320 3.3320 1.0583 1.0583 1.5234 1.5234 1.2927 1.2927 1.0480
1.0480 0.9267 0.9267 0.6097 0.6097 0.6101 0.6101 0.4251 0.4251 0.5321
0.5321 0.0376 0.3583 0.3583 0.3460 0.3296 0.2893 0.2893 0.2679 0.2679
0.2637 0.2221 0.2221 0.1692 0.1692 0.1823 0.1888 0.1933 0.2119 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.68897422
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -400017.13446871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87446016
PAW double counting = 62329.08043181 -60710.28554448
entropy T*S EENTRO = -0.00392693
eigenvalues EBANDS = -2408.66297312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.32591790 eV
energy without entropy = -411.32199097 energy(sigma->0) = -411.32460893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17780
total energy-change (2. order) : 0.1095630E+01 (-0.1769204E-01)
number of electron 674.0000015 magnetization 9.6938451
augmentation part 200.4026214 magnetization 5.6035297
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.070503 electrons x Angstroem
Tr[quadrupol] -14408.472477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction 2.329037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90251E+00 rms(broyden)= 0.90250E+00
rms(prec ) = 0.99935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
10.4836 3.2329 3.2329 1.1903 1.1903 1.6591 1.6591 1.1516 1.1516 1.0479
1.0479 0.8620 0.8620 0.6142 0.6142 0.6453 0.6453 0.3975 0.3975 0.0382
0.4444 0.4444 0.4542 0.4542 0.4062 0.4062 0.3311 0.3311 0.1553 0.2987
0.2764 0.2764 0.2639 0.1686 0.1791 0.1791 0.1880 0.1939 0.2120 0.2300
0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98107224
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399971.83183190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.51911674
PAW double counting = 62415.91520571 -60797.93045498
entropy T*S EENTRO = -0.01166877
eigenvalues EBANDS = -2456.98885599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23028780 eV
energy without entropy = -410.21861903 energy(sigma->0) = -410.22639821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.1429665E+01 (-0.5081093E-01)
number of electron 674.0000015 magnetization 9.8752954
augmentation part 200.5475955 magnetization 8.3172449
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.176732 electrons x Angstroem
Tr[quadrupol] -14406.864987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000914 eV
added-field ion interaction 5.838245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83777E+00 rms(broyden)= 0.83776E+00
rms(prec ) = 0.92166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
10.7688 3.1117 3.1117 1.3709 1.6795 1.5509 0.7016 1.1724 1.1724 1.0387
1.0387 0.8760 0.8760 0.6135 0.6135 0.4474 0.4474 0.6529 0.6529 0.0035
0.4724 0.4724 0.0335 0.4606 0.4606 0.3758 0.3758 0.3379 0.3379 0.2982
0.2767 0.2767 0.1684 0.1684 0.1824 0.1906 0.1906 0.1971 0.2157 0.2243
0.2299 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.48951108
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399878.59166120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49127199
PAW double counting = 62245.17275838 -60627.12484092
entropy T*S EENTRO = 0.00804232
eigenvalues EBANDS = -2553.22216325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.65995243 eV
energy without entropy = -411.66799476 energy(sigma->0) = -411.66263321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13532
total energy-change (2. order) :-0.9590354E-01 (-0.2835331E-03)
number of electron 674.0000015 magnetization 9.8562469
augmentation part 200.5394075 magnetization 8.2420406
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.172575 electrons x Angstroem
Tr[quadrupol] -14406.909789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000871 eV
added-field ion interaction 5.700942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83989E+00 rms(broyden)= 0.83989E+00
rms(prec ) = 0.92369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
10.7174 3.0654 3.0654 1.3765 1.6768 1.5497 1.1900 1.1900 0.7114 1.0440
1.0440 0.8764 0.8764 0.6193 0.6193 0.6486 0.6486 0.1797 0.1797 0.3949
0.3949 0.4965 0.4965 0.0344 0.4127 0.4127 0.3857 0.3857 0.3370 0.3370
0.2986 0.2762 0.2762 0.2625 0.1689 0.1689 0.1832 0.1853 0.1938 0.2034
0.2195 0.2195 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.35225110
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399881.42543295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41159126
PAW double counting = 62251.11252542 -60633.08139165
entropy T*S EENTRO = 0.00700845
eigenvalues EBANDS = -2550.24953676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75585598 eV
energy without entropy = -411.76286443 energy(sigma->0) = -411.75819213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.1018701E-01 (-0.1568761E-04)
number of electron 674.0000015 magnetization 9.0553175
augmentation part 200.5403700 magnetization 7.4487859
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.172922 electrons x Angstroem
Tr[quadrupol] -14406.903187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000875 eV
added-field ion interaction 5.712404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84022E+00 rms(broyden)= 0.84022E+00
rms(prec ) = 0.92405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
11.0167 3.0237 3.0237 1.2302 1.2302 1.6759 1.5493 1.2035 1.2035 1.0428
1.0428 0.3971 0.3971 0.8176 0.8176 0.6481 0.6481 0.6967 0.6967 0.3923
0.3923 0.5132 0.5132 0.0430 0.4078 0.4078 0.3828 0.3828 0.1009 0.3375
0.3375 0.2999 0.2763 0.2763 0.2666 0.2366 0.2366 0.2300 0.2104 0.1691
0.1740 0.1794 0.1873 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.36370987
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399881.11644330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39984994
PAW double counting = 62250.67658447 -60632.64529529
entropy T*S EENTRO = 0.00715512
eigenvalues EBANDS = -2550.56873295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76604299 eV
energy without entropy = -411.77319811 energy(sigma->0) = -411.76842803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17494
total energy-change (2. order) :-0.1141986E+00 (-0.1606783E-02)
number of electron 674.0000015 magnetization 11.7105067
augmentation part 200.5448098 magnetization 10.2989602
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.193027 electrons x Angstroem
Tr[quadrupol] -14406.661925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001090 eV
added-field ion interaction 6.376559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81677E+00 rms(broyden)= 0.81677E+00
rms(prec ) = 0.89602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
5.2298 3.9546 1.9824 1.9824 1.3331 1.3331 0.5148 0.6037 0.6037 0.8563
0.8563 0.8925 0.8236 0.8236 0.6041 0.6041 0.6109 0.4325 0.4325 0.4571
0.4571 0.3664 0.3664 0.0630 0.0630 0.3538 0.2954 0.2954 0.2637 0.2637
0.2840 0.2666 0.1670 0.1757 0.1757 0.1785 0.1914 0.2104 0.2197 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.02764918
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399869.36557661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18782362
PAW double counting = 62229.81596080 -60611.69122262
entropy T*S EENTRO = 0.00996829
eigenvalues EBANDS = -2562.98197343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88024162 eV
energy without entropy = -411.89020990 energy(sigma->0) = -411.88356438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17877
total energy-change (2. order) : 0.5196653E+00 (-0.5878902E-02)
number of electron 674.0000015 magnetization 8.0561553
augmentation part 200.5008758 magnetization 5.9613472
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.177754 electrons x Angstroem
Tr[quadrupol] -14407.022669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000924 eV
added-field ion interaction 5.872030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83325E+00 rms(broyden)= 0.83325E+00
rms(prec ) = 0.92051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7828
6.6169 3.2637 2.5455 2.5455 1.3946 1.3946 0.9844 0.9844 0.5742 0.5742
0.3136 0.8602 0.7441 0.7441 0.6672 0.6672 0.6331 0.5076 0.5076 0.4090
0.4090 0.4239 0.4239 0.0584 0.0584 0.3665 0.2985 0.2985 0.2899 0.2688
0.2688 0.2657 0.1807 0.1807 0.1681 0.1681 0.1783 0.1887 0.2064 0.2306
0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.52328578
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399895.65249850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86187333
PAW double counting = 62269.11485572 -60650.95834940
entropy T*S EENTRO = 0.00231873
eigenvalues EBANDS = -2536.36919113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36057632 eV
energy without entropy = -411.36289505 energy(sigma->0) = -411.36134923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.5559450E+00 (-0.1452153E-01)
number of electron 674.0000015 magnetization 6.7959421
augmentation part 200.5923177 magnetization 5.6052608
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.237869 electrons x Angstroem
Tr[quadrupol] -14406.197582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001655 eV
added-field ion interaction 7.857902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79449E+00 rms(broyden)= 0.79449E+00
rms(prec ) = 0.87776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
7.1960 3.2475 2.6485 2.6485 1.3875 1.3875 1.0211 1.0211 0.5857 0.5857
0.2645 0.8669 0.6896 0.6896 0.7204 0.7204 0.6073 0.6073 0.5275 0.5275
0.4417 0.4417 0.0557 0.0557 0.3962 0.3460 0.3460 0.3055 0.3055 0.2692
0.2692 0.1885 0.1885 0.1704 0.1704 0.1783 0.1866 0.2057 0.2340 0.2340
0.2898 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.50842709
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399847.62726742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03025514
PAW double counting = 62183.83925904 -60565.70393858
entropy T*S EENTRO = 0.01304804
eigenvalues EBANDS = -2586.09343377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.91652131 eV
energy without entropy = -411.92956935 energy(sigma->0) = -411.92087066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17861
total energy-change (2. order) :-0.1677348E+00 (-0.2947447E-02)
number of electron 674.0000015 magnetization 6.4541511
augmentation part 200.6076567 magnetization 5.4742434
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.272662 electrons x Angstroem
Tr[quadrupol] -14405.738628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002175 eV
added-field ion interaction 9.007247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76478E+00 rms(broyden)= 0.76478E+00
rms(prec ) = 0.84073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7911
6.9836 3.3415 2.6511 2.6511 1.3918 1.3918 1.0174 1.0174 0.6100 0.6100
0.3398 0.7144 0.7144 0.8238 0.8238 0.7784 0.6197 0.6197 0.5189 0.5189
0.4543 0.4543 0.0529 0.0529 0.4416 0.3512 0.3238 0.3238 0.2666 0.2666
0.2958 0.2958 0.2901 0.1556 0.2655 0.1679 0.1747 0.1793 0.1951 0.2005
0.2048 0.2359 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.65725180
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399827.07693886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71046673
PAW double counting = 62146.66607288 -60528.38087053
entropy T*S EENTRO = 0.01448531
eigenvalues EBANDS = -2607.79185256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08425610 eV
energy without entropy = -412.09874141 energy(sigma->0) = -412.08908453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15130
total energy-change (2. order) :-0.1962115E-01 (-0.2532927E-03)
number of electron 674.0000015 magnetization 6.6383549
augmentation part 200.6076750 magnetization 5.7174234
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.282833 electrons x Angstroem
Tr[quadrupol] -14405.541822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002340 eV
added-field ion interaction 9.343266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75537E+00 rms(broyden)= 0.75537E+00
rms(prec ) = 0.82579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7901
6.4910 3.6216 2.5343 2.5343 1.6643 1.1247 1.1247 0.9795 0.9795 0.4604
0.8776 0.8776 0.5778 0.5778 0.6818 0.6818 0.7586 0.6242 0.6242 0.5577
0.5577 0.0505 0.4492 0.3696 0.3696 0.3442 0.3442 0.1526 0.1526 0.3437
0.2762 0.2762 0.1678 0.1757 0.1757 0.1939 0.1939 0.2065 0.2968 0.2968
0.2337 0.2337 0.2861 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.99310555
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399820.20123017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63515064
PAW double counting = 62137.28902147 -60518.93998655
entropy T*S EENTRO = 0.01464760
eigenvalues EBANDS = -2615.01171493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.10387725 eV
energy without entropy = -412.11852485 energy(sigma->0) = -412.10875978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14182
total energy-change (2. order) :-0.3559654E-01 (-0.1639417E-03)
number of electron 674.0000015 magnetization 5.8805505
augmentation part 200.6002247 magnetization 4.9278214
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.284953 electrons x Angstroem
Tr[quadrupol] -14405.405894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002375 eV
added-field ion interaction 9.413287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74726E+00 rms(broyden)= 0.74726E+00
rms(prec ) = 0.81138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
5.1929 4.2392 2.1377 2.1377 1.8907 1.0781 1.0781 0.6431 0.6431 0.9454
0.9454 0.2300 0.7717 0.6820 0.6820 0.6326 0.6326 0.5194 0.5194 0.3752
0.3752 0.0528 0.3796 0.3662 0.3085 0.3085 0.2741 0.2741 0.1815 0.1815
0.1695 0.1746 0.1746 0.2003 0.2150 0.2245 0.2433 0.2975 0.2934 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.06309147
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399817.99498675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57201788
PAW double counting = 62138.96165864 -60520.58894884
entropy T*S EENTRO = 0.01510045
eigenvalues EBANDS = -2617.28453579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13947379 eV
energy without entropy = -412.15457424 energy(sigma->0) = -412.14450727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17885
total energy-change (2. order) : 0.5736791E-01 (-0.2951832E-02)
number of electron 674.0000015 magnetization 7.0926846
augmentation part 200.6422107 magnetization 6.2992308
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.342191 electrons x Angstroem
Tr[quadrupol] -14404.973485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003426 eV
added-field ion interaction 13.346069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75258E+00 rms(broyden)= 0.75258E+00
rms(prec ) = 0.82186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7844
5.2975 5.1018 1.9461 1.9461 1.9717 1.1458 1.1458 0.9821 0.9821 0.6334
0.6334 0.2705 0.7857 0.6839 0.6839 0.6304 0.6304 0.5472 0.5472 0.0522
0.3348 0.3348 0.3738 0.3447 0.3447 0.3498 0.1774 0.1774 0.2934 0.2934
0.2960 0.2727 0.2727 0.1703 0.1742 0.1742 0.2744 0.2003 0.2107 0.2453
0.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.99482388
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399800.44076729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57038432
PAW double counting = 62091.55765408 -60473.06850460
entropy T*S EENTRO = 0.01366488
eigenvalues EBANDS = -2638.82649029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08210588 eV
energy without entropy = -412.09577076 energy(sigma->0) = -412.08666084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17749
total energy-change (2. order) :-0.3260951E-01 (-0.1980909E-02)
number of electron 674.0000015 magnetization 5.2568148
augmentation part 200.6010170 magnetization 4.2612471
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.332091 electrons x Angstroem
Tr[quadrupol] -14404.956271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003226 eV
added-field ion interaction 11.961318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73682E+00 rms(broyden)= 0.73681E+00
rms(prec ) = 0.79340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
5.9597 5.7736 2.1165 2.1165 2.0552 1.0945 1.0945 1.0663 1.0663 0.6328
0.6328 0.8044 0.1632 0.6770 0.6770 0.6596 0.6596 0.5759 0.5759 0.4827
0.0532 0.3273 0.3273 0.3773 0.3561 0.3561 0.1768 0.1768 0.1690 0.1737
0.1737 0.2786 0.2786 0.3052 0.3052 0.2900 0.2900 0.2028 0.2104 0.2616
0.2456 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.61027160
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399808.35825272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60986424
PAW double counting = 62117.65581065 -60499.10464196
entropy T*S EENTRO = 0.01585371
eigenvalues EBANDS = -2629.66075005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11471539 eV
energy without entropy = -412.13056909 energy(sigma->0) = -412.11999996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2048138E+00 (-0.8802656E-02)
number of electron 674.0000015 magnetization 3.8451462
augmentation part 200.6409967 magnetization 3.1604729
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.421268 electrons x Angstroem
Tr[quadrupol] -14403.774416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005192 eV
added-field ion interaction 17.687108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73619E+00 rms(broyden)= 0.73619E+00
rms(prec ) = 0.78579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7990
6.9765 3.6350 2.1677 2.1677 2.0677 1.1638 1.1638 1.0780 1.0780 0.6370
0.6370 0.3503 0.9233 0.6630 0.6630 0.6696 0.6696 0.5772 0.5772 0.6009
0.0524 0.3508 0.3508 0.4152 0.3714 0.3413 0.3413 0.1577 0.1577 0.2779
0.2779 0.1717 0.1717 0.1757 0.1971 0.3027 0.2985 0.2100 0.2793 0.2648
0.2566 0.2341 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.33409592
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399764.87045433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13558341
PAW double counting = 62041.62127644 -60422.71498925
entropy T*S EENTRO = 0.01489114
eigenvalues EBANDS = -2678.95706164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31952917 eV
energy without entropy = -412.33442030 energy(sigma->0) = -412.32449288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17915
total energy-change (2. order) :-0.2166487E+00 (-0.5481727E-02)
number of electron 674.0000015 magnetization 4.0082052
augmentation part 200.6768564 magnetization 3.5990717
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.480164 electrons x Angstroem
Tr[quadrupol] -14402.925916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006745 eV
added-field ion interaction 21.592494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77844E+00 rms(broyden)= 0.77844E+00
rms(prec ) = 0.81833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7718
6.6748 4.4143 2.0645 1.6141 1.6141 1.1352 1.1352 1.0744 1.0744 0.6775
0.6775 1.0117 0.6622 0.6622 0.6836 0.6836 0.1140 0.5345 0.5345 0.5926
0.2594 0.2594 0.4407 0.0677 0.3865 0.3865 0.3782 0.3331 0.3331 0.2816
0.2816 0.3026 0.2961 0.2885 0.1550 0.1688 0.1688 0.1855 0.1855 0.2646
0.2545 0.2066 0.2104 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.23792888
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399729.38548803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70635479
PAW double counting = 61980.37475414 -60361.18289060
entropy T*S EENTRO = 0.01299516
eigenvalues EBANDS = -2718.41696132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53617783 eV
energy without entropy = -412.54917299 energy(sigma->0) = -412.54050955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12513
total energy-change (2. order) :-0.2523957E-01 (-0.6521661E-04)
number of electron 674.0000015 magnetization 6.3733020
augmentation part 200.6720577 magnetization 5.9286157
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.483815 electrons x Angstroem
Tr[quadrupol] -14402.866437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006848 eV
added-field ion interaction 21.756669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78183E+00 rms(broyden)= 0.78183E+00
rms(prec ) = 0.82065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
6.5474 3.5213 1.8648 1.5974 1.5974 1.4528 1.4528 0.6690 0.6690 0.4390
0.9563 0.9563 0.7467 0.7467 0.1257 0.6721 0.6721 0.5634 0.5634 0.3897
0.3897 0.0411 0.4001 0.3399 0.3399 0.3580 0.3292 0.3292 0.1864 0.1864
0.1675 0.1675 0.1788 0.2617 0.2617 0.2091 0.2966 0.2323 0.2637 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.40200137
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399728.09709548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67972026
PAW double counting = 61980.19195483 -60360.96887272
entropy T*S EENTRO = 0.01336516
eigenvalues EBANDS = -2719.89961997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56141740 eV
energy without entropy = -412.57478256 energy(sigma->0) = -412.56587246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1957553E+00 (-0.6500844E-02)
number of electron 674.0000015 magnetization 2.0826463
augmentation part 200.6247314 magnetization 1.2085557
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.439449 electrons x Angstroem
Tr[quadrupol] -14403.567229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005650 eV
added-field ion interaction 17.139292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75933E+00 rms(broyden)= 0.75933E+00
rms(prec ) = 0.80987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
7.6011 3.6568 1.6357 1.6357 1.4404 1.4404 0.8972 0.6891 0.6891 0.9587
0.9587 0.4419 0.4419 0.7654 0.7654 0.6352 0.6352 0.5712 0.5712 0.3876
0.3876 0.0406 0.4089 0.4089 0.1608 0.1608 0.3345 0.3345 0.3179 0.3179
0.1762 0.1762 0.2068 0.2068 0.2637 0.2637 0.2312 0.2960 0.2736 0.2627
0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.78582275
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399759.87636501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74511436
PAW double counting = 62043.30203008 -60424.27415446
entropy T*S EENTRO = 0.01742523
eigenvalues EBANDS = -2683.57417484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75717274 eV
energy without entropy = -412.77459797 energy(sigma->0) = -412.76298115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4000192E+00 (-0.2745625E-01)
number of electron 674.0000015 magnetization -0.7117356
augmentation part 200.6987438 magnetization -0.7651234
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.566048 electrons x Angstroem
Tr[quadrupol] -14401.669966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009374 eV
added-field ion interaction 20.387983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88799E+00 rms(broyden)= 0.88799E+00
rms(prec ) = 0.92434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8094
8.3005 3.7432 1.9268 1.9268 1.3110 1.3110 1.0597 1.0597 0.5577 0.6389
0.6389 0.5776 0.5776 0.7018 0.7018 0.7196 0.5749 0.5749 0.5951 0.5951
0.4976 0.3042 0.3042 0.0409 0.3592 0.3592 0.3867 0.3429 0.3281 0.2628
0.2628 0.1671 0.1671 0.1855 0.1855 0.2039 0.2039 0.2297 0.3058 0.2652
0.2684 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.03078984
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399678.48330383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83636594
PAW double counting = 61922.07560110 -60302.34069886
entropy T*S EENTRO = 0.01112962
eigenvalues EBANDS = -2768.40420486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15719189 eV
energy without entropy = -413.16832151 energy(sigma->0) = -413.16090176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3743163E+00 (-0.1281326E-01)
number of electron 674.0000015 magnetization -0.7373555
augmentation part 200.7263865 magnetization -0.1900567
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.634945 electrons x Angstroem
Tr[quadrupol] -14400.295304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011794 eV
added-field ion interaction 22.869540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10571E+01 rms(broyden)= 0.10571E+01
rms(prec ) = 0.10923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
8.6577 3.7231 1.9823 1.9823 1.3825 1.3825 0.7589 0.7589 0.5738 1.0349
1.0349 0.3195 0.7425 0.7425 0.7196 0.5985 0.5985 0.3225 0.3225 0.0615
0.5935 0.5935 0.5594 0.0315 0.3993 0.3462 0.3462 0.3420 0.3282 0.1641
0.1733 0.1765 0.3125 0.2516 0.2516 0.2843 0.2843 0.1945 0.2728 0.2444
0.2444 0.2169 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.50992626
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399625.40606068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19268858
PAW double counting = 61866.13325567 -60245.83485203
entropy T*S EENTRO = 0.00961129
eigenvalues EBANDS = -2824.25320646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53150822 eV
energy without entropy = -413.54111951 energy(sigma->0) = -413.53471198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12957
total energy-change (2. order) : 0.9150135E-02 (-0.6575697E-04)
number of electron 674.0000015 magnetization -0.4261766
augmentation part 200.7250559 magnetization 0.1250456
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.633787 electrons x Angstroem
Tr[quadrupol] -14400.270680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011751 eV
added-field ion interaction 22.827841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10563E+01 rms(broyden)= 0.10563E+01
rms(prec ) = 0.10913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
9.0111 4.0312 1.8525 1.8525 1.5491 1.5491 0.7090 1.0721 1.0721 0.7131
0.7131 0.4234 0.7788 0.7788 0.6568 0.6568 0.7144 0.3739 0.3739 0.5995
0.5879 0.5879 0.0162 0.0462 0.4627 0.3484 0.3484 0.1482 0.1608 0.1757
0.1757 0.1967 0.2550 0.2550 0.2088 0.2159 0.2317 0.3390 0.3269 0.3209
0.3119 0.2651 0.2762 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.46826984
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399625.16182606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20072358
PAW double counting = 61867.43496491 -60247.13353226
entropy T*S EENTRO = 0.00962734
eigenvalues EBANDS = -2824.45771457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52235809 eV
energy without entropy = -413.53198542 energy(sigma->0) = -413.52556720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14027
total energy-change (2. order) : 0.1097974E+00 (-0.1625279E-03)
number of electron 674.0000015 magnetization 15.0428918
augmentation part 200.7193874 magnetization 15.5268211
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.633288 electrons x Angstroem
Tr[quadrupol] -14400.345274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011733 eV
added-field ion interaction 22.809874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
1.9380 1.9380 1.8878 1.8878 1.4400 1.4400 1.0398 1.0398 0.8985 0.8985
0.2358 0.2358 0.8423 0.6791 0.6791 0.7068 0.5777 0.4669 0.4669 0.4994
0.4994 0.3818 0.2146 0.2146 0.3449 0.3359 0.3359 0.2566 0.2566 0.1575
0.1575 0.1715 0.1715 0.1815 0.3084 0.2041 0.2320 0.2600 0.2600 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.45032120
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399628.40924529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31989189
PAW double counting = 61869.18393061 -60248.89445296
entropy T*S EENTRO = 0.00975661
eigenvalues EBANDS = -2821.18989191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41256070 eV
energy without entropy = -413.42231731 energy(sigma->0) = -413.41581290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1898858E+01 (-0.2351226E+00)
number of electron 674.0000015 magnetization 14.5612451
augmentation part 200.4051029 magnetization 11.1971662
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.357790 electrons x Angstroem
Tr[quadrupol] -14404.939185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003745 eV
added-field ion interaction 12.886918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72642E+00 rms(broyden)= 0.72639E+00
rms(prec ) = 0.79073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6285
2.0917 2.0917 1.8608 1.6847 1.6847 1.6337 1.0312 1.0312 0.8940 0.8940
0.8833 0.2203 0.2203 0.7031 0.7031 0.7041 0.4791 0.4791 0.5777 0.5029
0.5029 0.1915 0.1915 0.3836 0.3577 0.3577 0.1451 0.1451 0.3342 0.2577
0.2577 0.3098 0.1673 0.1673 0.1819 0.2740 0.2604 0.2604 0.1997 0.2295
0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.53535311
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399859.29609123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83507539
PAW double counting = 62246.02844352 -60626.96955626
entropy T*S EENTRO = -0.00978737
eigenvalues EBANDS = -2580.75426875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51370244 eV
energy without entropy = -411.50391507 energy(sigma->0) = -411.51043999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17881
total energy-change (2. order) :-0.5857961E+00 (-0.2739160E-02)
number of electron 674.0000015 magnetization 14.0952875
augmentation part 200.3571027 magnetization 10.9250510
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.356025 electrons x Angstroem
Tr[quadrupol] -14404.668044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003708 eV
added-field ion interaction 12.823347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68782E+00 rms(broyden)= 0.68782E+00
rms(prec ) = 0.73281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
2.4982 2.4982 1.7884 1.7884 1.6156 1.6156 1.0522 1.0522 1.0830 0.8372
0.8372 0.7455 0.7455 0.7643 0.4227 0.4227 0.5368 0.5368 0.5907 0.1419
0.1419 0.5299 0.3676 0.3676 0.1927 0.1927 0.3447 0.3344 0.3344 0.1478
0.1478 0.2526 0.2526 0.1727 0.1727 0.1801 0.2918 0.2746 0.2584 0.2584
0.2317 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.47181914
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399854.69675955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16619445
PAW double counting = 62278.48376078 -60659.25751839
entropy T*S EENTRO = -0.00824285
eigenvalues EBANDS = -2585.37588126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09949854 eV
energy without entropy = -412.09125569 energy(sigma->0) = -412.09675092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15529
total energy-change (2. order) : 0.3952484E-01 (-0.3218553E-03)
number of electron 674.0000015 magnetization 13.5916464
augmentation part 200.3673404 magnetization 10.6042625
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.365724 electrons x Angstroem
Tr[quadrupol] -14404.571829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003913 eV
added-field ion interaction 13.172712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68444E+00 rms(broyden)= 0.68444E+00
rms(prec ) = 0.73025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6585
2.5606 2.5606 1.8244 1.8244 1.5965 1.5965 1.2558 1.0259 1.0259 1.0532
1.0532 0.8279 0.7174 0.7174 0.1502 0.1502 0.6240 0.5453 0.5453 0.3803
0.3803 0.5481 0.4177 0.4177 0.1707 0.1707 0.3439 0.3311 0.3311 0.3113
0.2489 0.2489 0.1679 0.1734 0.1775 0.2044 0.2044 0.2041 0.2041 0.2318
0.2743 0.2600 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.82097909
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399850.30941474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16131777
PAW double counting = 62275.12096654 -60655.92696780
entropy T*S EENTRO = -0.00629778
eigenvalues EBANDS = -2590.03768593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.05997370 eV
energy without entropy = -412.05367592 energy(sigma->0) = -412.05787444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16376
total energy-change (2. order) : 0.1449978E+00 (-0.4723814E-03)
number of electron 674.0000015 magnetization 13.3215262
augmentation part 200.3671938 magnetization 10.5358982
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.384592 electrons x Angstroem
Tr[quadrupol] -14404.313599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004327 eV
added-field ion interaction 13.852277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67006E+00 rms(broyden)= 0.67006E+00
rms(prec ) = 0.71482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
2.3092 2.3092 1.8231 1.8231 1.6465 1.6465 1.3523 1.0514 1.0514 1.0701
1.0701 0.7861 0.7297 0.7297 0.2720 0.2720 0.5623 0.5623 0.5760 0.5667
0.3797 0.3797 0.0413 0.4440 0.4440 0.2368 0.2368 0.1467 0.3480 0.3009
0.3009 0.1763 0.1763 0.1754 0.3174 0.3174 0.2052 0.2479 0.2479 0.2736
0.2598 0.2598 0.2320 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.50012981
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399843.42255366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25249391
PAW double counting = 62279.51148519 -60660.33580751
entropy T*S EENTRO = -0.00463096
eigenvalues EBANDS = -2597.53322184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.91497592 eV
energy without entropy = -411.91034496 energy(sigma->0) = -411.91343227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14644
total energy-change (2. order) : 0.3036636E-02 (-0.1935850E-03)
number of electron 674.0000015 magnetization 21.1435613
augmentation part 200.3510107 magnetization 18.4648485
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.387682 electrons x Angstroem
Tr[quadrupol] -14404.118696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004397 eV
added-field ion interaction 13.963579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65652E+00 rms(broyden)= 0.65652E+00
rms(prec ) = 0.69710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6341
2.0324 2.0324 1.8971 1.6240 1.6240 1.3778 1.0795 1.0795 0.8899 0.8899
0.7965 0.7965 0.6322 0.6322 0.7179 0.0700 0.2590 0.2590 0.5136 0.5136
0.5096 0.4135 0.4135 0.2594 0.2594 0.3574 0.1561 0.1786 0.1734 0.3126
0.3126 0.2088 0.2088 0.2299 0.2299 0.3097 0.2731 0.2731 0.2901 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.61136275
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399840.14379386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.23057882
PAW double counting = 62290.10078876 -60670.91162170
entropy T*S EENTRO = -0.00384895
eigenvalues EBANDS = -2600.91253425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.91193929 eV
energy without entropy = -411.90809034 energy(sigma->0) = -411.91065630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3587257E+00 (-0.6519495E-01)
number of electron 674.0000015 magnetization 20.9222877
augmentation part 200.0667339 magnetization 14.6224151
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.403334 electrons x Angstroem
Tr[quadrupol] -14403.135478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004759 eV
added-field ion interaction 9.713765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61563E+00 rms(broyden)= 0.61560E+00
rms(prec ) = 0.64544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
2.0724 2.0724 1.6779 1.6779 1.5601 1.2016 1.2016 1.0853 1.0853 0.9658
0.7371 0.7371 0.6266 0.6266 0.0732 0.6271 0.2971 0.2971 0.5451 0.4247
0.4247 0.4673 0.4673 0.0987 0.3071 0.3071 0.3718 0.1559 0.1713 0.1753
0.2055 0.2304 0.2339 0.2339 0.3138 0.3138 0.3235 0.2976 0.2664 0.2804
0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.36118633
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399883.82285125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63515717
PAW double counting = 62447.01501595 -60826.41214966
entropy T*S EENTRO = -0.02701633
eigenvalues EBANDS = -2555.13713634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27066499 eV
energy without entropy = -412.24364866 energy(sigma->0) = -412.26165955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16746
total energy-change (2. order) :-0.3242432E+00 (-0.9926414E-03)
number of electron 674.0000015 magnetization 20.7836184
augmentation part 200.0704884 magnetization 14.6574546
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.407075 electrons x Angstroem
Tr[quadrupol] -14403.130057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004848 eV
added-field ion interaction 9.803862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59791E+00 rms(broyden)= 0.59791E+00
rms(prec ) = 0.62374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6183
2.0181 2.0181 1.7572 1.7572 1.4522 1.2408 1.2408 1.0676 1.0676 0.8313
0.8313 0.8802 0.6807 0.6807 0.6804 0.3973 0.3973 0.0720 0.5433 0.3204
0.3204 0.4641 0.4641 0.0766 0.3836 0.3102 0.3102 0.1585 0.1712 0.1755
0.1953 0.2249 0.2249 0.2335 0.2335 0.3295 0.3134 0.3134 0.2686 0.2923
0.2858 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.45119474
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399882.38345005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25992438
PAW double counting = 62443.32621419 -60822.72647908
entropy T*S EENTRO = -0.02730408
eigenvalues EBANDS = -2556.61213748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.59490824 eV
energy without entropy = -412.56760415 energy(sigma->0) = -412.58580688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14180
total energy-change (2. order) :-0.8029131E-01 (-0.2139304E-03)
number of electron 674.0000015 magnetization 19.7050447
augmentation part 200.0780658 magnetization 13.6599256
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.405119 electrons x Angstroem
Tr[quadrupol] -14403.140299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004801 eV
added-field ion interaction 9.756740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59136E+00 rms(broyden)= 0.59136E+00
rms(prec ) = 0.61366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
2.2814 2.2814 1.7449 1.7449 1.4662 1.1768 1.1768 1.1218 1.1218 0.9526
0.9526 0.8674 0.6974 0.6974 0.7327 0.4765 0.4765 0.0717 0.5676 0.5676
0.2260 0.2260 0.3944 0.3944 0.2992 0.2992 0.3787 0.1558 0.1698 0.1698
0.1697 0.3462 0.1922 0.2257 0.2257 0.2244 0.2576 0.2576 0.3186 0.3072
0.3072 0.2744 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.40411902
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399881.59985273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14629367
PAW double counting = 62437.84048560 -60817.26379724
entropy T*S EENTRO = -0.02735817
eigenvalues EBANDS = -2557.29221885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67519955 eV
energy without entropy = -412.64784138 energy(sigma->0) = -412.66608016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17581
total energy-change (2. order) :-0.1755683E+00 (-0.2531321E-02)
number of electron 674.0000015 magnetization 19.5374868
augmentation part 200.1084743 magnetization 14.0643230
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.385425 electrons x Angstroem
Tr[quadrupol] -14403.310422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004346 eV
added-field ion interaction 9.282447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58707E+00 rms(broyden)= 0.58707E+00
rms(prec ) = 0.60477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
2.2752 2.2752 1.7461 1.7461 1.4721 1.3535 1.3535 1.1313 1.0146 1.0146
0.8709 0.8709 0.8351 0.4937 0.4937 0.6616 0.6616 0.0735 0.6034 0.2643
0.2643 0.5408 0.4817 0.4817 0.1327 0.2939 0.2939 0.3864 0.1619 0.1619
0.1758 0.1886 0.3398 0.3398 0.3159 0.3159 0.2116 0.2275 0.2275 0.2570
0.2570 0.2820 0.2820 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.93028124
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399878.62903833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82337319
PAW double counting = 62420.05407156 -60799.56228245
entropy T*S EENTRO = -0.02516443
eigenvalues EBANDS = -2559.55913776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.85076783 eV
energy without entropy = -412.82560340 energy(sigma->0) = -412.84237969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16593
total energy-change (2. order) :-0.6566661E+00 (-0.6923306E-03)
number of electron 674.0000015 magnetization 20.0948936
augmentation part 200.1010021 magnetization 14.7510591
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.385760 electrons x Angstroem
Tr[quadrupol] -14403.192995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004354 eV
added-field ion interaction 9.290522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56976E+00 rms(broyden)= 0.56976E+00
rms(prec ) = 0.58319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.8858 1.8858 1.5579 1.4366 1.4366 1.4462 1.4462 1.2124 1.1356 1.1356
0.7623 0.7623 0.0820 0.6450 0.6450 0.4816 0.4816 0.2211 0.2211 0.5273
0.5273 0.4649 0.2999 0.2999 0.1443 0.1665 0.1831 0.1831 0.3310 0.3310
0.3428 0.3205 0.3205 0.2120 0.2329 0.2485 0.2485 0.2878 0.2830 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.93834886
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399876.93057092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12805625
PAW double counting = 62425.17141101 -60804.69101665
entropy T*S EENTRO = -0.02503488
eigenvalues EBANDS = -2561.21575677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50743394 eV
energy without entropy = -413.48239906 energy(sigma->0) = -413.49908898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15753
total energy-change (2. order) :-0.2955798E+00 (-0.5049641E-03)
number of electron 674.0000015 magnetization 19.9419089
augmentation part 200.0954031 magnetization 14.2933957
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.389785 electrons x Angstroem
Tr[quadrupol] -14403.119536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004445 eV
added-field ion interaction 9.387446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56371E+00 rms(broyden)= 0.56371E+00
rms(prec ) = 0.58006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6248
1.9318 1.9318 1.5232 1.5232 1.4962 1.3865 1.3865 1.1970 1.1678 1.1678
0.7479 0.7479 0.0817 0.6682 0.6682 0.5005 0.5005 0.2220 0.2220 0.5526
0.5206 0.4265 0.4265 0.3015 0.3015 0.1449 0.1670 0.1800 0.1800 0.3275
0.3275 0.3470 0.3298 0.2103 0.2886 0.2836 0.2604 0.2604 0.2366 0.2366
0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.03518097
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399878.27663175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89085520
PAW double counting = 62432.92885637 -60812.43491987
entropy T*S EENTRO = -0.02626677
eigenvalues EBANDS = -2560.03721707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80301376 eV
energy without entropy = -413.77674700 energy(sigma->0) = -413.79425817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16531
total energy-change (2. order) :-0.3541961E+00 (-0.9510145E-03)
number of electron 674.0000015 magnetization 20.0913325
augmentation part 200.0925336 magnetization 14.6172241
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.395861 electrons x Angstroem
Tr[quadrupol] -14403.096266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004584 eV
added-field ion interaction 8.352669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55516E+00 rms(broyden)= 0.55516E+00
rms(prec ) = 0.56939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6404
1.9972 1.9972 1.8804 1.8804 1.3783 1.3783 1.2467 1.1556 1.1556 1.1440
0.8116 0.8116 0.8101 0.0846 0.7014 0.5192 0.5192 0.5788 0.5788 0.2682
0.2682 0.4144 0.4144 0.3108 0.3108 0.1412 0.1563 0.3307 0.3307 0.3483
0.3313 0.1657 0.1864 0.2135 0.2494 0.2494 0.2292 0.2842 0.2842 0.2747
0.2507 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.00026502
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399879.74824495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49424355
PAW double counting = 62434.10723193 -60813.64510084
entropy T*S EENTRO = -0.02615687
eigenvalues EBANDS = -2557.45657680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15720982 eV
energy without entropy = -414.13105294 energy(sigma->0) = -414.14849086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16343
total energy-change (2. order) :-0.3357312E+00 (-0.6161461E-03)
number of electron 674.0000015 magnetization 19.4539496
augmentation part 200.0767202 magnetization 13.9386376
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.388870 electrons x Angstroem
Tr[quadrupol] -14403.016217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004424 eV
added-field ion interaction 8.205178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53946E+00 rms(broyden)= 0.53946E+00
rms(prec ) = 0.54877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6481
2.0162 2.0162 1.9395 1.9395 1.4304 1.4304 1.2364 1.1503 1.1503 1.1492
1.1492 0.8088 0.8088 0.7160 0.0802 0.5637 0.5637 0.6173 0.5663 0.2325
0.2325 0.3866 0.3866 0.1349 0.3412 0.3412 0.3868 0.1633 0.1656 0.3293
0.3293 0.3446 0.3287 0.1846 0.1976 0.2257 0.2427 0.2427 0.2437 0.2845
0.2845 0.2638 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.85293417
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399880.58273500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15513978
PAW double counting = 62446.42047825 -60825.97857985
entropy T*S EENTRO = -0.02680011
eigenvalues EBANDS = -2556.45050738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49294098 eV
energy without entropy = -414.46614088 energy(sigma->0) = -414.48400761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16890
total energy-change (2. order) : 0.9251031E-01 (-0.9567043E-03)
number of electron 674.0000015 magnetization 18.3996879
augmentation part 200.0665469 magnetization 13.2042183
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.367887 electrons x Angstroem
Tr[quadrupol] -14403.000716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003959 eV
added-field ion interaction 7.762428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53554E+00 rms(broyden)= 0.53554E+00
rms(prec ) = 0.54162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
2.0198 2.0198 1.9599 1.9599 1.5562 1.5562 1.3900 1.3900 1.2261 1.1442
1.1442 0.7867 0.7867 0.0766 0.3006 0.3006 0.7199 0.6237 0.6237 0.6370
0.5659 0.4086 0.4086 0.3309 0.3309 0.3801 0.1377 0.3540 0.3299 0.3299
0.1627 0.1652 0.1864 0.1864 0.3238 0.3137 0.2237 0.2237 0.2462 0.2462
0.2869 0.2684 0.2684 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.41064902
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399879.09567165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20046438
PAW double counting = 62450.88961833 -60830.48781862
entropy T*S EENTRO = -0.02578794
eigenvalues EBANDS = -2557.40901333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40043068 eV
energy without entropy = -414.37464273 energy(sigma->0) = -414.39183469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17891
total energy-change (2. order) : 0.2945506E+00 (-0.3502481E-02)
number of electron 674.0000015 magnetization 15.3708721
augmentation part 200.0436036 magnetization 10.6807036
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.339504 electrons x Angstroem
Tr[quadrupol] -14403.041795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003372 eV
added-field ion interaction 7.163544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55584E+00 rms(broyden)= 0.55583E+00
rms(prec ) = 0.56464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
1.7364 1.7364 2.0455 1.7802 1.7802 1.3498 1.0812 1.0812 1.1216 1.0584
0.8741 0.8741 0.4453 0.4453 0.7600 0.7019 0.5536 0.5536 0.0022 0.5893
0.1068 0.4421 0.3148 0.3148 0.1484 0.3607 0.3607 0.1813 0.1902 0.1902
0.3591 0.3328 0.3328 0.2310 0.2847 0.2847 0.2539 0.2630 0.2630 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.81235250
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399877.43484791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46397555
PAW double counting = 62453.33792649 -60832.95496605
entropy T*S EENTRO = -0.02402698
eigenvalues EBANDS = -2558.42342283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.10588007 eV
energy without entropy = -414.08185309 energy(sigma->0) = -414.09787108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17915
total energy-change (2. order) : 0.1226275E+01 (-0.8893994E-02)
number of electron 674.0000015 magnetization 15.7666745
augmentation part 200.0125985 magnetization 12.6561331
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.316311 electrons x Angstroem
Tr[quadrupol] -14402.420292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002927 eV
added-field ion interaction 6.674166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59021E+00 rms(broyden)= 0.59021E+00
rms(prec ) = 0.59859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
1.6289 1.6289 2.0284 1.7838 1.7838 1.3470 1.0653 1.0653 1.1086 1.1086
0.8568 0.8568 0.7725 0.4552 0.4552 0.6619 0.5698 0.5698 0.5983 0.0451
0.4698 0.1984 0.1984 0.3309 0.3309 0.1266 0.3885 0.1529 0.3630 0.3287
0.3287 0.1906 0.1906 0.2269 0.2269 0.3057 0.2779 0.2779 0.2690 0.2690
0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.32341890
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399858.72718695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51424466
PAW double counting = 62468.25563023 -60847.87818146
entropy T*S EENTRO = -0.00835620
eigenvalues EBANDS = -2576.47630350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87960518 eV
energy without entropy = -412.87124898 energy(sigma->0) = -412.87681978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17368
total energy-change (2. order) :-0.6304130E+00 (-0.1922701E-02)
number of electron 674.0000015 magnetization 15.7688655
augmentation part 199.9959962 magnetization 12.5141129
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.318267 electrons x Angstroem
Tr[quadrupol] -14402.279750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002963 eV
added-field ion interaction 7.665042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58676E+00 rms(broyden)= 0.58676E+00
rms(prec ) = 0.59308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
1.5695 1.5695 1.9332 1.8100 1.8100 1.4774 1.2539 1.0871 1.0871 1.0007
1.0007 0.7449 0.7449 0.7763 0.7763 0.6227 0.6227 0.0279 0.6132 0.5820
0.3782 0.3782 0.4783 0.1049 0.4068 0.3105 0.3105 0.3490 0.3490 0.1632
0.3491 0.1901 0.1901 0.2149 0.2149 0.2580 0.2580 0.2966 0.2966 0.2628
0.2719 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.31425875
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399854.60160507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90590814
PAW double counting = 62476.98983159 -60856.58387056
entropy T*S EENTRO = -0.01052673
eigenvalues EBANDS = -2581.64114343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51001816 eV
energy without entropy = -413.49949143 energy(sigma->0) = -413.50650925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16919
total energy-change (2. order) :-0.3650962E+00 (-0.1216000E-02)
number of electron 674.0000015 magnetization 15.6456509
augmentation part 199.9790702 magnetization 12.4346106
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.318541 electrons x Angstroem
Tr[quadrupol] -14402.111301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002968 eV
added-field ion interaction 7.671620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59347E+00 rms(broyden)= 0.59347E+00
rms(prec ) = 0.59922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6636
1.6733 1.6733 1.9646 1.8225 1.8225 1.4884 1.1848 1.1848 1.2853 0.8756
0.8756 0.9460 0.9460 0.8415 0.8415 0.5886 0.5886 0.6576 0.0356 0.4293
0.4293 0.5699 0.4768 0.0948 0.3218 0.3218 0.3738 0.3531 0.3531 0.3469
0.3469 0.1617 0.1874 0.1874 0.2072 0.2072 0.2568 0.2568 0.2938 0.2515
0.2635 0.2740 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.32083140
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399850.75050199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53591704
PAW double counting = 62484.70945884 -60864.25531783
entropy T*S EENTRO = -0.00947826
eigenvalues EBANDS = -2585.54315268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87511433 eV
energy without entropy = -413.86563607 energy(sigma->0) = -413.87195491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17243
total energy-change (2. order) :-0.3140748E+00 (-0.1371562E-02)
number of electron 674.0000015 magnetization 14.8874035
augmentation part 199.9606110 magnetization 11.7472522
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.315875 electrons x Angstroem
Tr[quadrupol] -14401.832089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002919 eV
added-field ion interaction 7.607412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60319E+00 rms(broyden)= 0.60319E+00
rms(prec ) = 0.60991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
1.7124 1.7124 2.0912 1.9321 1.9321 1.3485 1.3485 1.4573 1.2746 0.9718
0.9718 0.8225 0.8225 0.8922 0.8922 0.5439 0.5439 0.6341 0.6341 0.4397
0.4397 0.0025 0.4701 0.4701 0.4806 0.0868 0.3787 0.3787 0.2848 0.2848
0.3342 0.3342 0.1626 0.1860 0.1860 0.2097 0.2097 0.2278 0.2626 0.2626
0.2962 0.2572 0.2746 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.25667371
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399844.31951770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20895440
PAW double counting = 62495.15153614 -60874.64662119
entropy T*S EENTRO = -0.00856001
eigenvalues EBANDS = -2591.94878358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18918908 eV
energy without entropy = -414.18062907 energy(sigma->0) = -414.18633575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17069
total energy-change (2. order) :-0.5460620E+00 (-0.1353499E-02)
number of electron 674.0000015 magnetization 12.5945929
augmentation part 199.9549633 magnetization 9.7255572
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.286817 electrons x Angstroem
Tr[quadrupol] -14401.891846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002407 eV
added-field ion interaction 6.907590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60723E+00 rms(broyden)= 0.60723E+00
rms(prec ) = 0.61414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
2.1011 1.5822 1.5822 1.7978 1.5577 1.5577 1.3364 1.3066 1.1330 1.1330
0.7580 0.7580 0.8243 0.8243 0.8064 0.5537 0.5537 0.1419 0.1419 0.6012
0.6012 0.5064 0.3913 0.3913 0.1777 0.1777 0.1844 0.1844 0.2189 0.2296
0.2296 0.3481 0.3481 0.3214 0.3214 0.3124 0.2655 0.2855 0.2855 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.55736361
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399842.08831081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62316099
PAW double counting = 62500.26597439 -60879.74525642
entropy T*S EENTRO = -0.00483958
eigenvalues EBANDS = -2593.46047237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73525104 eV
energy without entropy = -414.73041146 energy(sigma->0) = -414.73363785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.4041047E+00 (-0.4467207E-01)
number of electron 674.0000015 magnetization 11.4094935
augmentation part 200.1073224 magnetization 9.2416641
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.188747 electrons x Angstroem
Tr[quadrupol] -14403.604975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001042 eV
added-field ion interaction 5.108866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54756E+00 rms(broyden)= 0.54755E+00
rms(prec ) = 0.56103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
2.2939 1.6766 1.6766 1.6525 1.6525 1.6210 1.3655 1.2709 1.1124 1.1124
0.8526 0.8526 0.7138 0.7138 0.5354 0.5354 0.7374 0.6882 0.6882 0.1687
0.1687 0.5111 0.3931 0.3931 0.3837 0.3837 0.1621 0.1621 0.3185 0.3185
0.1805 0.1869 0.2157 0.2157 0.3040 0.3040 0.2796 0.2796 0.2641 0.2641
0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76000363
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399862.99935923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78682620
PAW double counting = 62419.99078208 -60799.68739993
entropy T*S EENTRO = 0.00477041
eigenvalues EBANDS = -2570.30389869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33114638 eV
energy without entropy = -414.33591678 energy(sigma->0) = -414.33273651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17763
total energy-change (2. order) :-0.2092538E+00 (-0.2415710E-02)
number of electron 674.0000015 magnetization 11.6396670
augmentation part 200.0913580 magnetization 9.7723098
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.140288 electrons x Angstroem
Tr[quadrupol] -14403.865677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000576 eV
added-field ion interaction 3.797209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52267E+00 rms(broyden)= 0.52267E+00
rms(prec ) = 0.54580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6829
2.4778 1.6971 1.6971 1.8307 1.8307 1.3623 1.2785 1.2785 1.0990 1.0990
0.6090 0.6090 0.9394 0.8049 0.8049 0.7737 0.7737 0.1536 0.1536 0.6011
0.6011 0.5709 0.4016 0.4016 0.1590 0.1590 0.3912 0.3912 0.1819 0.1866
0.2078 0.2078 0.3431 0.3168 0.3168 0.3049 0.2959 0.2959 0.2622 0.2622
0.2781 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.44881366
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399865.96242614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54219290
PAW double counting = 62433.06045507 -60812.81304220
entropy T*S EENTRO = 0.01294980
eigenvalues EBANDS = -2565.94647245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54040020 eV
energy without entropy = -414.55335000 energy(sigma->0) = -414.54471680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17186
total energy-change (2. order) :-0.9905729E-01 (-0.1657695E-02)
number of electron 674.0000015 magnetization 11.5660824
augmentation part 200.0889920 magnetization 9.6533409
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.091992 electrons x Angstroem
Tr[quadrupol] -14404.514183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 2.215498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54171E+00 rms(broyden)= 0.54171E+00
rms(prec ) = 0.56063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
2.8166 1.8527 1.8527 1.9808 1.9808 1.3677 1.3677 1.2553 0.9998 0.9998
0.9780 0.9780 0.6490 0.6490 0.8233 0.8233 0.8249 0.5955 0.5955 0.1408
0.1408 0.5591 0.5591 0.4140 0.4140 0.1694 0.1694 0.3897 0.3731 0.3731
0.1743 0.1877 0.2088 0.2088 0.3132 0.3132 0.2412 0.3047 0.3047 0.2784
0.2784 0.2627 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86743048
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399880.82078008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46681319
PAW double counting = 62433.79904740 -60813.54265499
entropy T*S EENTRO = 0.01309583
eigenvalues EBANDS = -2549.53953847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63945749 eV
energy without entropy = -414.65255332 energy(sigma->0) = -414.64382276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16353
total energy-change (2. order) :-0.3665065E+00 (-0.8186722E-03)
number of electron 674.0000015 magnetization 11.2337494
augmentation part 200.0806259 magnetization 9.3209646
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.037376 electrons x Angstroem
Tr[quadrupol] -14405.246916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 0.900142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55274E+00 rms(broyden)= 0.55274E+00
rms(prec ) = 0.56853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
3.1293 1.8665 1.8665 2.0325 2.0325 1.4863 1.3974 1.2637 0.9852 0.9852
1.0402 1.0402 0.6636 0.6636 0.8332 0.8332 0.7859 0.6034 0.6034 0.6386
0.6386 0.1412 0.1412 0.3933 0.3933 0.4109 0.3889 0.3889 0.1741 0.1741
0.1749 0.1862 0.3092 0.3092 0.2080 0.2250 0.3039 0.3039 0.2763 0.2763
0.2840 0.2840 0.2556 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55228117
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399898.38126064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14519025
PAW double counting = 62436.94699118 -60816.68733450
entropy T*S EENTRO = 0.01343912
eigenvalues EBANDS = -2530.71239975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00596402 eV
energy without entropy = -415.01940314 energy(sigma->0) = -415.01044372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14212
total energy-change (2. order) :-0.1511523E+00 (-0.1733316E-03)
number of electron 674.0000015 magnetization 10.1290668
augmentation part 200.0752683 magnetization 8.2732156
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.005956 electrons x Angstroem
Tr[quadrupol] -14405.719113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.143431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54210E+00 rms(broyden)= 0.54210E+00
rms(prec ) = 0.55628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
2.0860 1.8138 1.8138 1.7198 1.6287 1.6287 1.0697 1.0697 0.9400 0.9400
1.0269 1.0269 0.7869 0.7869 0.6895 0.6895 0.5854 0.5431 0.5431 0.1144
0.1144 0.4308 0.4308 0.3937 0.1655 0.1842 0.1875 0.3433 0.3218 0.3218
0.2135 0.2309 0.2509 0.2509 0.3059 0.3012 0.2536 0.2822 0.2741 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79561055
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399909.74183271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02130273
PAW double counting = 62438.44180628 -60818.18356914
entropy T*S EENTRO = 0.01453353
eigenvalues EBANDS = -2518.62209672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15711633 eV
energy without entropy = -415.17164986 energy(sigma->0) = -415.16196084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.6378989E+00 (-0.1490906E-01)
number of electron 674.0000015 magnetization 10.4613979
augmentation part 200.1264338 magnetization 8.7643570
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.154903 electrons x Angstroem
Tr[quadrupol] -14403.566728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction 4.192797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49099E+00 rms(broyden)= 0.49098E+00
rms(prec ) = 0.53443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
2.3121 1.9247 1.7163 1.7163 1.5795 1.5795 1.0247 1.0247 1.0779 1.0779
0.9928 0.9928 0.7740 0.7740 0.6430 0.6430 0.5386 0.5386 0.5823 0.0788
0.2732 0.2732 0.5066 0.4594 0.1627 0.1808 0.1946 0.1946 0.2063 0.3854
0.3629 0.3465 0.3465 0.3146 0.2776 0.2776 0.2521 0.2900 0.2813 0.2713
0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.84427487
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399853.10217304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49898972
PAW double counting = 62431.93734443 -60811.83479538
entropy T*S EENTRO = 0.01488473
eigenvalues EBANDS = -2578.99487186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51921740 eV
energy without entropy = -414.53410213 energy(sigma->0) = -414.52417898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17198
total energy-change (2. order) :-0.1170094E+00 (-0.1681167E-02)
number of electron 674.0000015 magnetization 9.9667419
augmentation part 200.1142398 magnetization 8.2679906
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.138007 electrons x Angstroem
Tr[quadrupol] -14404.349021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000557 eV
added-field ion interaction 3.735468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47557E+00 rms(broyden)= 0.47557E+00
rms(prec ) = 0.50159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
2.3029 1.9963 1.6777 1.6777 1.5705 1.5705 1.1464 1.1464 1.0136 1.0136
0.9538 0.9538 0.7516 0.7516 0.6203 0.6203 0.6128 0.6128 0.2842 0.2842
0.5766 0.5194 0.5194 0.4274 0.1808 0.1808 0.1732 0.1798 0.2084 0.2084
0.3519 0.3519 0.3502 0.3244 0.3244 0.2381 0.2665 0.2788 0.2788 0.2905
0.2810 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38709138
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399873.11504087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42848950
PAW double counting = 62430.30387725 -60810.19739557
entropy T*S EENTRO = 0.01721237
eigenvalues EBANDS = -2558.57758996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63622676 eV
energy without entropy = -414.65343913 energy(sigma->0) = -414.64196421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16890
total energy-change (2. order) :-0.1976031E+00 (-0.1342468E-02)
number of electron 674.0000015 magnetization 7.1422871
augmentation part 200.1194263 magnetization 5.5185538
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.120953 electrons x Angstroem
Tr[quadrupol] -14404.502606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction 3.273872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45178E+00 rms(broyden)= 0.45178E+00
rms(prec ) = 0.49092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.6620 2.1007 1.6351 1.6351 1.5839 1.5839 1.0950 1.0950 1.1526 1.1526
1.0635 0.9270 0.9270 0.8364 0.8364 0.7395 0.5421 0.5421 0.5735 0.5735
0.5452 0.5452 0.0718 0.3754 0.3754 0.3979 0.3979 0.1618 0.1796 0.1796
0.1818 0.1980 0.3588 0.3588 0.3214 0.2538 0.2538 0.3028 0.2729 0.2729
0.2902 0.2814 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92562473
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399874.22485185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25123237
PAW double counting = 62424.99362806 -60804.88789893
entropy T*S EENTRO = 0.01798551
eigenvalues EBANDS = -2557.02667888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83382985 eV
energy without entropy = -414.85181536 energy(sigma->0) = -414.83982502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17910
total energy-change (2. order) :-0.8575917E+00 (-0.7009986E-02)
number of electron 674.0000015 magnetization 4.1776746
augmentation part 200.1302366 magnetization 2.9157789
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.037482 electrons x Angstroem
Tr[quadrupol] -14405.709262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.238213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30461E+00 rms(broyden)= 0.30461E+00
rms(prec ) = 0.33342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
3.5903 2.2924 1.5795 1.5795 1.6300 1.6300 1.2107 1.2107 1.1930 1.1689
1.1689 0.9951 0.9951 0.7464 0.7464 0.7628 0.5899 0.5899 0.6152 0.6152
0.5457 0.5457 0.0930 0.4413 0.3668 0.3668 0.1537 0.3662 0.3662 0.3692
0.3692 0.1778 0.1778 0.1836 0.1943 0.3069 0.2550 0.2550 0.2764 0.2764
0.2787 0.2787 0.2848 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89035233
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399891.55378548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38777782
PAW double counting = 62420.07222291 -60800.02308914
entropy T*S EENTRO = 0.01337117
eigenvalues EBANDS = -2537.59540033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69142156 eV
energy without entropy = -415.70479273 energy(sigma->0) = -415.69587861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17878
total energy-change (2. order) :-0.7807156E+00 (-0.7752288E-02)
number of electron 674.0000015 magnetization 2.4949116
augmentation part 200.1444089 magnetization 1.7003723
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.009656 electrons x Angstroem
Tr[quadrupol] -14406.579573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.376582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16844E+00 rms(broyden)= 0.16844E+00
rms(prec ) = 0.18293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
3.7545 2.3363 1.5430 1.5430 1.4312 1.4312 1.0983 1.0983 1.2700 1.1669
0.8953 0.8953 0.8273 0.6010 0.6010 0.6560 0.6560 0.0869 0.5657 0.5657
0.4895 0.4895 0.5115 0.1577 0.1809 0.1809 0.1823 0.2077 0.3521 0.3521
0.3629 0.3514 0.3190 0.2580 0.2580 0.2686 0.2962 0.2865 0.2865 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27559559
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399901.21562627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59881082
PAW double counting = 62406.07714320 -60786.01378073
entropy T*S EENTRO = 0.00578680
eigenvalues EBANDS = -2526.31719567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47213711 eV
energy without entropy = -416.47792391 energy(sigma->0) = -416.47406604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17441
total energy-change (2. order) :-0.3914035E+00 (-0.2726525E-02)
number of electron 674.0000015 magnetization 1.7221568
augmentation part 200.1557786 magnetization 1.2314872
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.006252 electrons x Angstroem
Tr[quadrupol] -14406.644806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.187875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99958E-01 rms(broyden)= 0.99955E-01
rms(prec ) = 0.10513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
4.4749 2.3204 1.5986 1.5986 1.4166 1.4166 1.1016 1.1016 1.3074 1.1918
0.9032 0.9032 0.8338 0.5943 0.5943 0.7142 0.7142 0.0874 0.5992 0.5057
0.5057 0.5261 0.5261 0.5108 0.1578 0.1814 0.1814 0.1993 0.1824 0.3527
0.3527 0.3480 0.3363 0.3194 0.2575 0.2575 0.2957 0.2689 0.2779 0.2837
0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84005413
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399895.73187887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17525414
PAW double counting = 62392.74039085 -60772.61543108
entropy T*S EENTRO = 0.00307794
eigenvalues EBANDS = -2532.39213683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86354058 eV
energy without entropy = -416.86661851 energy(sigma->0) = -416.86456655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16276
total energy-change (2. order) :-0.1048090E+00 (-0.8062873E-03)
number of electron 674.0000015 magnetization 0.6425737
augmentation part 200.1637693 magnetization 0.3024176
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.036467 electrons x Angstroem
Tr[quadrupol] -14406.236219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 0.987071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75145E-01 rms(broyden)= 0.75143E-01
rms(prec ) = 0.79787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
5.4706 2.3091 1.5645 1.5645 1.5183 1.2094 1.2094 1.4097 1.3107 1.1423
0.9133 0.9133 0.8982 0.8369 0.7086 0.5695 0.5695 0.6339 0.6339 0.5133
0.5133 0.0866 0.5056 0.4689 0.4244 0.3787 0.1583 0.1819 0.1819 0.1824
0.1989 0.3404 0.3404 0.3189 0.2576 0.2576 0.2686 0.2777 0.2966 0.2920
0.2876 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63921199
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399883.66902360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04683079
PAW double counting = 62383.19954350 -60763.00617329
entropy T*S EENTRO = 0.00284885
eigenvalues EBANDS = -2545.29871692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96834953 eV
energy without entropy = -416.97119838 energy(sigma->0) = -416.96929915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15712
total energy-change (2. order) :-0.1447610E+00 (-0.5807260E-03)
number of electron 674.0000015 magnetization 0.0267671
augmentation part 200.1677060 magnetization -0.0750201
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.056453 electrons x Angstroem
Tr[quadrupol] -14405.715600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 1.528022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46345E-01 rms(broyden)= 0.46344E-01
rms(prec ) = 0.50220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7958
6.3252 2.2959 1.6765 1.3565 1.3565 1.4944 1.3941 1.3941 1.2593 1.0707
1.0707 0.9814 0.9814 0.8116 0.8116 0.5575 0.5575 0.6397 0.6397 0.6238
0.5314 0.5314 0.4585 0.4585 0.0858 0.3717 0.3717 0.1581 0.1941 0.1817
0.1817 0.1826 0.3385 0.3385 0.3213 0.2617 0.2617 0.2981 0.2981 0.2757
0.2757 0.2774 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18010905
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399868.96306944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85806857
PAW double counting = 62378.86791639 -60758.62869972
entropy T*S EENTRO = 0.00220632
eigenvalues EBANDS = -2560.54677085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11311054 eV
energy without entropy = -417.11531685 energy(sigma->0) = -417.11384598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14846
total energy-change (2. order) :-0.4744310E-01 (-0.2430307E-03)
number of electron 674.0000015 magnetization -0.0989322
augmentation part 200.1719962 magnetization -0.0610300
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.080094 electrons x Angstroem
Tr[quadrupol] -14405.244761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 2.167939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36382E-01 rms(broyden)= 0.36380E-01
rms(prec ) = 0.42831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8065
6.6987 2.2823 1.7739 1.5403 1.5403 1.5180 1.3278 1.3278 1.2357 1.1049
1.1049 0.9802 0.9802 0.8553 0.8553 0.5759 0.5759 0.6443 0.6443 0.6283
0.5353 0.5353 0.4403 0.4403 0.0857 0.4030 0.4030 0.1580 0.1830 0.1830
0.1926 0.1811 0.3648 0.3284 0.3284 0.3212 0.2596 0.2596 0.2706 0.2706
0.2755 0.2755 0.2956 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.81993175
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399857.11690785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78201794
PAW double counting = 62375.41132913 -60755.14374375
entropy T*S EENTRO = 0.00236901
eigenvalues EBANDS = -2573.03267901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16055364 eV
energy without entropy = -417.16292265 energy(sigma->0) = -417.16134331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12711
total energy-change (2. order) :-0.4171607E-02 (-0.7835872E-04)
number of electron 674.0000015 magnetization -0.1556247
augmentation part 200.1720998 magnetization -0.0874159
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.105021 electrons x Angstroem
Tr[quadrupol] -14404.819303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction 3.155978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28807E-01 rms(broyden)= 0.28807E-01
rms(prec ) = 0.33943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7945
5.7781 2.1549 1.9123 1.4581 1.4581 1.4095 1.4095 1.3786 1.1555 0.9899
0.9899 0.8817 0.8309 0.8309 0.6726 0.6726 0.5702 0.5702 0.4177 0.4177
0.1039 0.5405 0.5276 0.1571 0.1841 0.1841 0.1843 0.3803 0.3803 0.2276
0.3481 0.3326 0.3326 0.3133 0.2560 0.2664 0.2664 0.2738 0.2807 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80783558
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399847.41710665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75916334
PAW double counting = 62373.18549183 -60752.89441875
entropy T*S EENTRO = 0.00256164
eigenvalues EBANDS = -2583.72538138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16472524 eV
energy without entropy = -417.16728688 energy(sigma->0) = -417.16557912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12177
total energy-change (2. order) :-0.1582503E-01 (-0.6624001E-04)
number of electron 674.0000015 magnetization -0.0793799
augmentation part 200.1740111 magnetization 0.0010195
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.129718 electrons x Angstroem
Tr[quadrupol] -14404.356911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction 4.285172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23848E-01 rms(broyden)= 0.23848E-01
rms(prec ) = 0.28550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
5.6925 2.0836 2.0836 1.4112 1.4112 1.4210 1.4210 1.3802 1.1586 1.1586
0.9370 0.9370 0.8676 0.8676 0.7099 0.6399 0.6399 0.5664 0.5664 0.4444
0.4444 0.5327 0.0990 0.4393 0.3599 0.3599 0.1584 0.1815 0.1850 0.1850
0.3408 0.3408 0.2276 0.3192 0.3024 0.2508 0.2647 0.2682 0.2682 0.2794
0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.93686000
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399836.48547609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71755365
PAW double counting = 62371.97185011 -60751.66630599
entropy T*S EENTRO = 0.00261522
eigenvalues EBANDS = -2595.77477633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18055028 eV
energy without entropy = -417.18316550 energy(sigma->0) = -417.18142202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11055
total energy-change (2. order) : 0.3765924E-02 (-0.2911332E-04)
number of electron 674.0000015 magnetization -0.0467987
augmentation part 200.1741448 magnetization 0.0125462
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.144271 electrons x Angstroem
Tr[quadrupol] -14404.089948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction 5.196376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15716E-01 rms(broyden)= 0.15715E-01
rms(prec ) = 0.17324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7971
5.6670 2.1739 2.1739 1.5290 1.5290 1.4218 1.4218 1.4017 1.1749 1.1749
0.9420 0.9420 0.9058 0.9058 0.7450 0.6517 0.6517 0.5678 0.5678 0.5305
0.5305 0.4186 0.4186 0.0954 0.3751 0.3751 0.1576 0.1769 0.1862 0.1862
0.3604 0.3396 0.3396 0.2260 0.3149 0.2583 0.2583 0.2925 0.2642 0.2669
0.2795 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.84794767
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399830.55746598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71046038
PAW double counting = 62370.54038242 -60750.21955244
entropy T*S EENTRO = 0.00253313
eigenvalues EBANDS = -2602.61821868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17678435 eV
energy without entropy = -417.17931748 energy(sigma->0) = -417.17762873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10908
total energy-change (2. order) :-0.4584975E-02 (-0.2503039E-04)
number of electron 674.0000015 magnetization -0.0400818
augmentation part 200.1746144 magnetization 0.0042802
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.155712 electrons x Angstroem
Tr[quadrupol] -14403.865259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000709 eV
added-field ion interaction 5.608454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11534E-01 rms(broyden)= 0.11534E-01
rms(prec ) = 0.12993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8121
5.9235 2.1708 2.1708 1.6053 1.6053 1.6578 1.4001 1.4001 1.1697 1.1697
1.0741 1.0741 0.8677 0.8677 0.8297 0.6930 0.6465 0.6465 0.5973 0.5973
0.5482 0.3771 0.3771 0.4697 0.0956 0.3678 0.3678 0.1589 0.1759 0.1861
0.1861 0.3574 0.3337 0.3337 0.2226 0.3110 0.2559 0.2559 0.2809 0.2809
0.2788 0.2662 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.25992526
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399826.11467937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69778525
PAW double counting = 62369.47889694 -60749.15018733
entropy T*S EENTRO = 0.00248394
eigenvalues EBANDS = -2607.47272316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18136933 eV
energy without entropy = -417.18385327 energy(sigma->0) = -417.18219731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.6548165E-02 (-0.3087964E-04)
number of electron 674.0000015 magnetization -0.0415595
augmentation part 200.1750999 magnetization -0.0058563
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.170471 electrons x Angstroem
Tr[quadrupol] -14403.610689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000850 eV
added-field ion interaction 6.648652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88489E-02 rms(broyden)= 0.88487E-02
rms(prec ) = 0.97380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8229
6.0727 2.2799 2.2799 2.0747 1.2983 1.2983 1.4103 1.4103 1.4017 1.4017
1.1955 0.9391 0.9391 0.8622 0.8622 0.7568 0.6555 0.6555 0.6150 0.6150
0.0980 0.5504 0.3734 0.3734 0.5152 0.4238 0.1548 0.1756 0.1857 0.1857
0.3563 0.3563 0.3580 0.3381 0.3381 0.2200 0.3027 0.2510 0.2510 0.2811
0.2811 0.2788 0.2671 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29998207
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399820.44712163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68157998
PAW double counting = 62368.50719351 -60748.17084426
entropy T*S EENTRO = 0.00251405
eigenvalues EBANDS = -2614.17835036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18791749 eV
energy without entropy = -417.19043154 energy(sigma->0) = -417.18875551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9873
total energy-change (2. order) :-0.1088650E-01 (-0.1397664E-04)
number of electron 674.0000015 magnetization -0.0033491
augmentation part 200.1750940 magnetization 0.0280015
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.179197 electrons x Angstroem
Tr[quadrupol] -14403.459445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000939 eV
added-field ion interaction 7.523646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76933E-02 rms(broyden)= 0.76932E-02
rms(prec ) = 0.88630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
6.0687 2.1068 2.1068 1.8895 1.4578 1.4578 1.3122 1.3122 1.2640 0.9898
0.9898 0.9012 0.9012 0.8444 0.7275 0.7275 0.6313 0.6313 0.6391 0.6391
0.0765 0.4895 0.4393 0.3914 0.3914 0.1797 0.1797 0.1888 0.2244 0.3529
0.3383 0.3293 0.3293 0.2549 0.2549 0.2836 0.2836 0.2744 0.2744 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.17488691
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399817.11307841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66715403
PAW double counting = 62368.59574443 -60748.25912606
entropy T*S EENTRO = 0.00249292
eigenvalues EBANDS = -2618.38400696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19880399 eV
energy without entropy = -417.20129691 energy(sigma->0) = -417.19963497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9972
total energy-change (2. order) :-0.2588400E-02 (-0.1018599E-04)
number of electron 674.0000015 magnetization -0.0047106
augmentation part 200.1747246 magnetization 0.0157334
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.189477 electrons x Angstroem
Tr[quadrupol] -14403.290324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001050 eV
added-field ion interaction 8.520573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55403E-02 rms(broyden)= 0.55400E-02
rms(prec ) = 0.64755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8310
6.0750 2.3957 1.9338 1.9338 1.4790 1.4790 1.3607 1.3607 1.2072 1.0035
1.0035 0.8994 0.8994 0.8453 0.7336 0.7336 0.6405 0.6405 0.6566 0.6296
0.0749 0.4875 0.4510 0.3984 0.3984 0.1799 0.1799 0.1883 0.2237 0.3561
0.3507 0.3231 0.3231 0.3192 0.2531 0.2531 0.2837 0.2837 0.2711 0.2730
0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.17170313
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399813.54143417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66287003
PAW double counting = 62368.69191669 -60748.35394109
entropy T*S EENTRO = 0.00245927
eigenvalues EBANDS = -2622.95209540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20139239 eV
energy without entropy = -417.20385167 energy(sigma->0) = -417.20221215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7807
total energy-change (2. order) :-0.6321534E-02 (-0.3433482E-05)
number of electron 674.0000015 magnetization 0.0025990
augmentation part 200.1744553 magnetization 0.0205599
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.191137 electrons x Angstroem
Tr[quadrupol] -14403.262868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001069 eV
added-field ion interaction 9.165533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39779E-02 rms(broyden)= 0.39777E-02
rms(prec ) = 0.43411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
6.0834 2.6094 1.8663 1.8663 1.7612 1.4587 1.4336 1.3098 1.1344 1.1344
0.8968 0.8968 0.9327 0.9327 0.8228 0.7307 0.6225 0.6225 0.6497 0.6035
0.6035 0.0753 0.4895 0.4377 0.3918 0.3918 0.1790 0.1790 0.1879 0.2151
0.2258 0.3494 0.3327 0.3327 0.3286 0.2505 0.2938 0.2838 0.2838 0.2750
0.2773 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.81664445
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399812.76824730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65659408
PAW double counting = 62368.80928129 -60748.47265796
entropy T*S EENTRO = 0.00248787
eigenvalues EBANDS = -2624.36894551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20771393 eV
energy without entropy = -417.21020180 energy(sigma->0) = -417.20854322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7384
total energy-change (2. order) :-0.5213344E-02 (-0.2793119E-05)
number of electron 674.0000015 magnetization 0.0074747
augmentation part 200.1745292 magnetization 0.0214177
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.193915 electrons x Angstroem
Tr[quadrupol] -14403.227738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001100 eV
added-field ion interaction 9.877294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32925E-02 rms(broyden)= 0.32924E-02
rms(prec ) = 0.37206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8451
6.2377 3.0158 1.8771 1.8771 1.7786 1.4609 1.4340 1.3121 1.1565 1.1565
0.9598 0.9598 0.9470 0.9470 0.8369 0.6103 0.6103 0.7281 0.6973 0.6835
0.6295 0.0751 0.5088 0.4605 0.3930 0.3930 0.3866 0.1782 0.1782 0.1864
0.1997 0.2245 0.3475 0.3250 0.3250 0.3288 0.2546 0.2546 0.2825 0.2825
0.2767 0.2767 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.52837373
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399811.82378814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65147638
PAW double counting = 62368.93137954 -60748.59713705
entropy T*S EENTRO = 0.00245808
eigenvalues EBANDS = -2626.02281896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21292727 eV
energy without entropy = -417.21538535 energy(sigma->0) = -417.21374663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7773
total energy-change (2. order) :-0.6414325E-02 (-0.4450275E-05)
number of electron 674.0000015 magnetization 0.0076972
augmentation part 200.1747531 magnetization 0.0168518
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.196813 electrons x Angstroem
Tr[quadrupol] -14402.917986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001133 eV
added-field ion interaction 5.914407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24056E-02 rms(broyden)= 0.24054E-02
rms(prec ) = 0.26253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8630
6.2305 3.5837 1.9661 1.9661 1.8481 1.4691 1.4280 1.2999 1.2071 1.2071
0.8959 0.8959 0.9959 0.9959 0.9367 0.8436 0.7365 0.6379 0.6379 0.6620
0.6213 0.6071 0.0751 0.4648 0.4467 0.3932 0.3932 0.1772 0.1772 0.1863
0.1923 0.3576 0.3468 0.3295 0.3295 0.2267 0.3081 0.2527 0.2527 0.2843
0.2843 0.2810 0.2712 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.56545414
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399810.15891256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64313318
PAW double counting = 62368.89734353 -60748.56472281
entropy T*S EENTRO = 0.00247193
eigenvalues EBANDS = -2623.72123814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21934160 eV
energy without entropy = -417.22181353 energy(sigma->0) = -417.22016557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7450
total energy-change (2. order) :-0.4998638E-02 (-0.3233673E-05)
number of electron 674.0000015 magnetization 0.0130310
augmentation part 200.1748148 magnetization 0.0194120
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.200480 electrons x Angstroem
Tr[quadrupol] -14402.790038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001176 eV
added-field ion interaction 4.828284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21851E-02 rms(broyden)= 0.21850E-02
rms(prec ) = 0.25879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
4.9190 3.8328 1.8471 1.8028 1.8028 1.5047 1.3678 1.3678 1.2117 1.2117
1.0088 0.9427 0.9427 0.8467 0.7599 0.0627 0.6313 0.6313 0.6308 0.6308
0.6378 0.5401 0.4109 0.1777 0.1777 0.1866 0.1990 0.3841 0.2317 0.3506
0.3446 0.3300 0.3300 0.2518 0.2518 0.3043 0.2905 0.2905 0.2739 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.47928853
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399809.33515514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63779754
PAW double counting = 62368.93686991 -60748.60630452
entropy T*S EENTRO = 0.00246213
eigenvalues EBANDS = -2623.45642783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22434024 eV
energy without entropy = -417.22680237 energy(sigma->0) = -417.22516095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7010
total energy-change (2. order) :-0.2965096E-02 (-0.1751216E-05)
number of electron 674.0000015 magnetization -0.0008865
augmentation part 200.1746856 magnetization 0.0025045
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.202581 electrons x Angstroem
Tr[quadrupol] -14402.748637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001201 eV
added-field ion interaction 4.878890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15334E-02 rms(broyden)= 0.15332E-02
rms(prec ) = 0.19302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8854
5.3949 4.5569 2.1009 1.8032 1.6195 1.6195 1.5035 1.3560 1.1716 1.1716
1.0215 1.0215 0.9502 0.8621 0.7572 0.6465 0.6465 0.6954 0.6290 0.6290
0.6082 0.0634 0.4734 0.4104 0.1773 0.1773 0.1862 0.1983 0.3619 0.3405
0.3405 0.3269 0.3269 0.2299 0.2499 0.2499 0.2915 0.2915 0.2719 0.2757
0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.52986981
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399808.93116481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63452575
PAW double counting = 62368.97293850 -60748.64295664
entropy T*S EENTRO = 0.00245539
eigenvalues EBANDS = -2623.91010247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22730533 eV
energy without entropy = -417.22976072 energy(sigma->0) = -417.22812379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7094
total energy-change (2. order) :-0.2056215E-02 (-0.1950901E-05)
number of electron 674.0000015 magnetization -0.0068428
augmentation part 200.1746932 magnetization -0.0023144
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.204147 electrons x Angstroem
Tr[quadrupol] -14402.736588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001219 eV
added-field ion interaction 5.525701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12047E-02 rms(broyden)= 0.12044E-02
rms(prec ) = 0.12617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9098
6.2808 4.6336 2.2170 1.8027 1.6745 1.6745 1.5080 1.3904 1.1277 1.1277
1.1495 1.1495 0.9103 0.9103 0.7603 0.6869 0.6869 0.7088 0.6261 0.6261
0.6044 0.0612 0.5083 0.4047 0.4047 0.1787 0.1787 0.1854 0.1955 0.3619
0.2280 0.2512 0.2512 0.2923 0.2923 0.2714 0.2761 0.2854 0.3453 0.3397
0.3239 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.17666224
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399808.37232723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63148677
PAW double counting = 62368.91705533 -60748.58689376
entropy T*S EENTRO = 0.00245390
eigenvalues EBANDS = -2625.11492793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22936155 eV
energy without entropy = -417.23181545 energy(sigma->0) = -417.23017951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6206
total energy-change (2. order) :-0.1093413E-02 (-0.7817714E-06)
number of electron 674.0000015 magnetization -0.0039999
augmentation part 200.1744825 magnetization 0.0008122
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.204362 electrons x Angstroem
Tr[quadrupol] -14402.756800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001222 eV
added-field ion interaction 6.141269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12473E-02 rms(broyden)= 0.12471E-02
rms(prec ) = 0.14977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9327
6.9427 5.0156 2.3159 1.7673 1.7673 1.7938 1.4713 1.3782 1.1574 1.1574
1.2406 1.0379 0.9115 0.9115 0.8136 0.7590 0.7590 0.0551 0.7043 0.6260
0.6260 0.6233 0.5352 0.4269 0.4269 0.1783 0.1783 0.1850 0.1952 0.2186
0.3619 0.3479 0.3479 0.3293 0.3293 0.2505 0.2505 0.2946 0.2946 0.2946
0.2695 0.2822 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.79222747
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399808.39282101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63055799
PAW double counting = 62368.92672335 -60748.59605871
entropy T*S EENTRO = 0.00245098
eigenvalues EBANDS = -2625.71066418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23045496 eV
energy without entropy = -417.23290594 energy(sigma->0) = -417.23127195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5271
total energy-change (2. order) :-0.7426328E-03 (-0.4426016E-06)
number of electron 674.0000015 magnetization -0.0013396
augmentation part 200.1743948 magnetization 0.0019683
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.204773 electrons x Angstroem
Tr[quadrupol] -14402.781777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001227 eV
added-field ion interaction 6.764586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73373E-03 rms(broyden)= 0.73339E-03
rms(prec ) = 0.86069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
7.6953 5.3897 2.4597 1.8108 1.7750 1.7750 1.4189 1.4189 1.1950 1.1950
1.2734 1.0160 1.0160 0.8969 0.8969 0.7666 0.6996 0.6996 0.6205 0.6205
0.6212 0.5566 0.5566 0.0569 0.4370 0.3870 0.1772 0.1772 0.1818 0.1927
0.2170 0.3610 0.3479 0.3479 0.3274 0.3221 0.2442 0.2568 0.2568 0.2913
0.2913 0.2706 0.2769 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.41553918
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399808.46710582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63017687
PAW double counting = 62368.92781497 -60748.59715709
entropy T*S EENTRO = 0.00244989
eigenvalues EBANDS = -2626.26004473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23119759 eV
energy without entropy = -417.23364748 energy(sigma->0) = -417.23201422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4947
total energy-change (2. order) :-0.4774691E-03 (-0.2728615E-06)
number of electron 674.0000015 magnetization 0.0014954
augmentation part 200.1743548 magnetization 0.0034995
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.205077 electrons x Angstroem
Tr[quadrupol] -14402.810986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001230 eV
added-field ion interaction 7.386497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51806E-03 rms(broyden)= 0.51759E-03
rms(prec ) = 0.60036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9791
8.2334 5.1433 2.4585 1.8153 1.8153 1.6421 1.2645 1.2645 1.1195 1.1195
1.0222 1.0222 1.0075 0.7483 0.7483 0.0568 0.6802 0.6802 0.6288 0.6039
0.5557 0.4484 0.1699 0.1796 0.1902 0.2083 0.3838 0.3838 0.3576 0.3576
0.2401 0.3311 0.3283 0.2892 0.2892 0.2979 0.2635 0.2635 0.2822 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03744650
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399808.58320700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63007754
PAW double counting = 62368.90022598 -60748.56954203
entropy T*S EENTRO = 0.00245462
eigenvalues EBANDS = -2626.76625982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23167506 eV
energy without entropy = -417.23412968 energy(sigma->0) = -417.23249327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4129
total energy-change (2. order) :-0.2899918E-03 (-0.1403810E-06)
number of electron 674.0000015 magnetization 0.0022435
augmentation part 200.1744036 magnetization 0.0030819
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.205446 electrons x Angstroem
Tr[quadrupol] -14402.841426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001235 eV
added-field ion interaction 8.012751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31151E-03 rms(broyden)= 0.31071E-03
rms(prec ) = 0.37045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9899
8.5894 5.2408 2.5561 1.8414 1.8414 1.5454 1.5454 1.2836 1.0486 1.0486
1.1472 0.9913 0.9913 0.8312 0.8312 0.6920 0.6920 0.0557 0.6369 0.5741
0.5741 0.5082 0.4372 0.4372 0.1703 0.1771 0.1883 0.2054 0.3601 0.3601
0.3465 0.2396 0.3291 0.3182 0.2618 0.2618 0.2703 0.2981 0.2889 0.2889
0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.66369608
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399808.65497313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62989620
PAW double counting = 62368.88489278 -60748.55403049
entropy T*S EENTRO = 0.00245009
eigenvalues EBANDS = -2627.32102572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23196505 eV
energy without entropy = -417.23441514 energy(sigma->0) = -417.23278175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3718
total energy-change (2. order) :-0.2005131E-03 (-0.9401273E-07)
number of electron 674.0000015 magnetization 0.0029106
augmentation part 200.1744083 magnetization 0.0031902
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.205620 electrons x Angstroem
Tr[quadrupol] -14402.874469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction 8.633044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27158E-03 rms(broyden)= 0.27070E-03
rms(prec ) = 0.32760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
8.7843 5.3678 2.6057 1.9176 1.8488 1.6233 1.6233 1.3034 1.2111 1.0773
1.0773 1.0097 0.9640 0.9640 0.0547 0.7260 0.7260 0.7310 0.6338 0.6017
0.6017 0.5656 0.4572 0.4160 0.1697 0.1771 0.1862 0.2040 0.3651 0.3651
0.2380 0.3551 0.3387 0.3291 0.2617 0.2617 0.2695 0.3068 0.2993 0.2842
0.2889 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.28398773
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399808.75595191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62979868
PAW double counting = 62368.88246053 -60748.55147986
entropy T*S EENTRO = 0.00244861
eigenvalues EBANDS = -2627.84055850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23216557 eV
energy without entropy = -417.23461418 energy(sigma->0) = -417.23298177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3469
total energy-change (2. order) :-0.1283644E-03 (-0.6875396E-07)
number of electron 674.0000015 magnetization 0.0019382
augmentation part 200.1744278 magnetization 0.0017836
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.205955 electrons x Angstroem
Tr[quadrupol] -14402.875879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001241 eV
added-field ion interaction 8.647089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31433E-03 rms(broyden)= 0.31357E-03
rms(prec ) = 0.39649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
8.8257 5.6702 2.8837 2.0391 1.8247 1.6363 1.6363 1.3327 1.2386 1.0801
1.0801 1.0078 0.9883 0.9883 0.7590 0.7590 0.0547 0.6866 0.6866 0.6370
0.6370 0.5857 0.4772 0.4234 0.4234 0.1690 0.1771 0.1836 0.2037 0.2215
0.3600 0.3600 0.3521 0.3298 0.3171 0.2466 0.2621 0.2621 0.2689 0.2999
0.2846 0.2878 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.29802871
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399808.82738402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62968078
PAW double counting = 62368.89643752 -60748.56536554
entropy T*S EENTRO = 0.00245341
eigenvalues EBANDS = -2627.78327393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23229393 eV
energy without entropy = -417.23474734 energy(sigma->0) = -417.23311174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.7933706E-04 (-0.6182711E-07)
number of electron 674.0000015 magnetization 0.0008798
augmentation part 200.1744445 magnetization 0.0008335
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.205834 electrons x Angstroem
Tr[quadrupol] -14402.912164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001239 eV
added-field ion interaction 9.256157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19207E-03 rms(broyden)= 0.19082E-03
rms(prec ) = 0.21883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0156
9.2729 5.6315 3.0615 2.1409 1.7857 1.6400 1.6400 1.4082 1.3053 1.0559
1.0559 1.0667 1.0171 1.0171 0.8390 0.7589 0.7589 0.6961 0.0533 0.6499
0.6256 0.5769 0.5769 0.4279 0.4279 0.1690 0.1761 0.1761 0.3844 0.1930
0.2040 0.3648 0.3539 0.2434 0.3312 0.3312 0.3203 0.2620 0.2620 0.2687
0.2837 0.2837 0.2939 0.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.90709752
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399808.95667989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62967514
PAW double counting = 62368.90333259 -60748.57216265
entropy T*S EENTRO = 0.00244756
eigenvalues EBANDS = -2628.26321268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23237327 eV
energy without entropy = -417.23482083 energy(sigma->0) = -417.23318912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) :-0.6550265E-04 (-0.6679308E-07)
number of electron 674.0000015 magnetization 0.0001391
augmentation part 200.1744566 magnetization 0.0001930
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.205830 electrons x Angstroem
Tr[quadrupol] -14402.945929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001239 eV
added-field ion interaction 9.870090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13611E-03 rms(broyden)= 0.13435E-03
rms(prec ) = 0.16357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
9.0289 4.0107 3.2100 2.0114 1.7210 1.7210 1.5111 1.3196 1.1322 1.1322
1.0631 1.0631 1.0004 0.7632 0.7632 0.7238 0.7238 0.0554 0.6143 0.6143
0.5414 0.4789 0.4165 0.1692 0.1733 0.1879 0.3956 0.2093 0.2296 0.3621
0.3472 0.3321 0.3321 0.3167 0.2504 0.2649 0.2712 0.2955 0.2898 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.52103109
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399809.03220813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62965932
PAW double counting = 62368.91665131 -60748.58546405
entropy T*S EENTRO = 0.00245131
eigenvalues EBANDS = -2628.80168877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23243877 eV
energy without entropy = -417.23489008 energy(sigma->0) = -417.23325587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.2538569E-04 (-0.4155926E-07)
number of electron 674.0000015 magnetization -0.0002922
augmentation part 200.1744378 magnetization -0.0000996
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.205682 electrons x Angstroem
Tr[quadrupol] -14402.982116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001238 eV
added-field ion interaction 10.476651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90213E-04 rms(broyden)= 0.87542E-04
rms(prec ) = 0.10237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
9.4294 3.8383 3.8383 2.3580 1.7442 1.7442 1.5284 1.3319 1.0648 1.0648
1.1437 1.1437 1.0397 0.8504 0.7688 0.7688 0.6855 0.6855 0.0572 0.6137
0.5818 0.5351 0.4375 0.1693 0.1732 0.1868 0.4103 0.3946 0.2091 0.2278
0.3558 0.3405 0.3405 0.3273 0.2511 0.2641 0.2681 0.3009 0.3009 0.2817
0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.12759381
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399809.15361005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62981480
PAW double counting = 62368.93248828 -60748.60131356
entropy T*S EENTRO = 0.00245004
eigenvalues EBANDS = -2629.28701663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23246416 eV
energy without entropy = -417.23491420 energy(sigma->0) = -417.23328084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2257964E-04 (-0.4592758E-07)
number of electron 674.0000015 magnetization -0.0003605
augmentation part 200.1744400 magnetization -0.0001598
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.205709 electrons x Angstroem
Tr[quadrupol] -14403.014950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001238 eV
added-field ion interaction 11.091807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79379E-04 rms(broyden)= 0.76333E-04
rms(prec ) = 0.88148E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
9.5985 4.0852 4.0852 2.5222 1.7395 1.7395 1.5770 1.3405 1.2364 1.1623
1.0753 1.0753 1.0517 0.9333 0.7575 0.7575 0.7106 0.7106 0.0572 0.6279
0.5917 0.5321 0.4883 0.1689 0.1736 0.1866 0.2075 0.4097 0.3891 0.3891
0.2280 0.3453 0.3344 0.3344 0.3274 0.2471 0.2665 0.2665 0.2817 0.2935
0.2935 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.74274972
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399809.20423167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62986374
PAW double counting = 62368.93592579 -60748.60477403
entropy T*S EENTRO = 0.00245072
eigenvalues EBANDS = -2629.85160015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23248674 eV
energy without entropy = -417.23493746 energy(sigma->0) = -417.23330364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2659
total energy-change (2. order) :-0.8370604E-05 (-0.2317119E-07)
number of electron 674.0000015 magnetization -0.0003605
augmentation part 200.1744400 magnetization -0.0001598
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.205722 electrons x Angstroem
Tr[quadrupol] -14403.047459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001238 eV
added-field ion interaction 11.706320 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35726186
Ewald energy TEWEN = 349979.16649583
-Hartree energ DENC = -399809.23997426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62991122
PAW double counting = 62368.93144500 -60748.60028633
entropy T*S EENTRO = 0.00245107
eigenvalues EBANDS = -2630.43043281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23249511 eV
energy without entropy = -417.23494618 energy(sigma->0) = -417.23331213
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0111 2 -74.0098 3 -74.0120 4 -74.0077 5 -74.0063
6 -73.9903 7 -74.0082 8 -74.0060 9 -73.9915 10 -74.0066
11 -74.0085 12 -74.0076 13 -73.9910 14 -74.0056 15 -74.0059
16 -73.9905 17 -74.5149 18 -74.5075 19 -74.5153 20 -74.4990
21 -74.5132 22 -74.4999 23 -74.5089 24 -74.4789 25 -74.5140
26 -74.5167 27 -74.5009 28 -74.4858 29 -74.5289 30 -74.5235
31 -74.4816 32 -74.5245 33 -74.4815 34 -74.4729 35 -74.4943
36 -74.4847 37 -74.4823 38 -74.4877 39 -74.4883 40 -74.4821
41 -74.4826 42 -74.4919 43 -74.4889 44 -74.4878 45 -74.4861
46 -74.4917 47 -74.4882 48 -74.4798 49 -74.0273 50 -73.9582
51 -74.2962 52 -73.9658 53 -73.9607 54 -73.9805 55 -73.9551
56 -73.9957 57 -73.9594 58 -73.9606 59 -73.9762 60 -73.9899
61 -73.9896 62 -73.9739 63 -73.9967 64 -73.9891 65 -41.4902
66 -41.2523 67 -40.0317 68 -40.8055 69 -78.1429 70 -77.3325
71 -75.7427 72 -76.1257 73 -94.1774
E-fermi : -0.3198 XC(G=0): -5.1628 alpha+bet : -5.3664
Fermi energy: -0.3197905378
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2656 1.00000
2 -22.6069 1.00000
3 -21.6641 1.00000
4 -20.5491 1.00000
5 -10.3516 1.00000
6 -10.1326 1.00000
7 -9.9449 1.00000
8 -9.6743 1.00000
9 -8.5938 1.00000
10 -8.1157 1.00000
11 -8.1103 1.00000
12 -8.1088 1.00000
13 -8.1052 1.00000
14 -8.0989 1.00000
15 -8.0978 1.00000
16 -7.7922 1.00000
17 -7.4644 1.00000
18 -7.4140 1.00000
19 -7.2047 1.00000
20 -7.1750 1.00000
21 -7.1708 1.00000
22 -7.1185 1.00000
23 -7.0318 1.00000
24 -7.0294 1.00000
25 -7.0286 1.00000
26 -7.0237 1.00000
27 -7.0214 1.00000
28 -7.0196 1.00000
29 -7.0183 1.00000
30 -7.0163 1.00000
31 -6.8583 1.00000
32 -6.5701 1.00000
33 -6.5664 1.00000
34 -6.5602 1.00000
35 -6.2869 1.00000
36 -6.2750 1.00000
37 -6.2743 1.00000
38 -6.2700 1.00000
39 -6.2648 1.00000
40 -6.2625 1.00000
41 -6.2607 1.00000
42 -6.2581 1.00000
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44 -6.2557 1.00000
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48 -6.2503 1.00000
49 -6.2481 1.00000
50 -6.2209 1.00000
51 -6.1695 1.00000
52 -6.1676 1.00000
53 -6.1619 1.00000
54 -6.1198 1.00000
55 -6.1162 1.00000
56 -6.1080 1.00000
57 -6.1043 1.00000
58 -6.0999 1.00000
59 -6.0964 1.00000
60 -6.0645 1.00000
61 -5.9533 1.00000
62 -5.9085 1.00000
63 -5.9050 1.00000
64 -5.9033 1.00000
65 -5.8981 1.00000
66 -5.8897 1.00000
67 -5.8232 1.00000
68 -5.7846 1.00000
69 -5.7814 1.00000
70 -5.7775 1.00000
71 -5.7757 1.00000
72 -5.7742 1.00000
73 -5.7317 1.00000
74 -5.4399 1.00000
75 -5.4312 1.00000
76 -5.4292 1.00000
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78 -5.4264 1.00000
79 -5.4240 1.00000
80 -5.3702 1.00000
81 -5.3474 1.00000
82 -5.3425 1.00000
83 -5.2854 1.00000
84 -5.2776 1.00000
85 -5.2741 1.00000
86 -5.2738 1.00000
87 -5.2731 1.00000
88 -5.2546 1.00000
89 -5.2384 1.00000
90 -5.2375 1.00000
91 -5.2332 1.00000
92 -5.2302 1.00000
93 -5.2258 1.00000
94 -5.2229 1.00000
95 -4.9669 1.00000
96 -4.8444 1.00000
97 -4.8320 1.00000
98 -4.8293 1.00000
99 -4.8255 1.00000
100 -4.8198 1.00000
101 -4.7951 1.00000
102 -4.7744 1.00000
103 -4.7728 1.00000
104 -4.7670 1.00000
105 -4.7649 1.00000
106 -4.7624 1.00000
107 -4.7614 1.00000
108 -4.7600 1.00000
109 -4.7557 1.00000
110 -4.7556 1.00000
111 -4.7518 1.00000
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113 -4.7125 1.00000
114 -4.6260 1.00000
115 -4.6197 1.00000
116 -4.6160 1.00000
117 -4.6130 1.00000
118 -4.6116 1.00000
119 -4.5503 1.00000
120 -4.4048 1.00000
121 -4.3463 1.00000
122 -4.3363 1.00000
123 -4.3321 1.00000
124 -4.3276 1.00000
125 -4.3247 1.00000
126 -4.3212 1.00000
127 -4.3181 1.00000
128 -4.3168 1.00000
129 -4.2673 1.00000
130 -4.2327 1.00000
131 -4.2274 1.00000
132 -4.2141 1.00000
133 -4.1833 1.00000
134 -4.1782 1.00000
135 -4.1664 1.00000
136 -4.1650 1.00000
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138 -4.1601 1.00000
139 -4.1350 1.00000
140 -4.0268 1.00000
141 -4.0181 1.00000
142 -4.0138 1.00000
143 -4.0101 1.00000
144 -4.0075 1.00000
145 -4.0022 1.00000
146 -3.9990 1.00000
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150 -3.8877 1.00000
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160 -3.5553 1.00000
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162 -3.5396 1.00000
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165 -3.5255 1.00000
166 -3.4644 1.00000
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168 -3.4463 1.00000
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175 -3.3740 1.00000
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180 -3.3451 1.00000
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186 -3.3321 1.00000
187 -3.3283 1.00000
188 -3.3277 1.00000
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190 -3.3203 1.00000
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194 -3.2371 1.00000
195 -3.2043 1.00000
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198 -3.1912 1.00000
199 -3.1898 1.00000
200 -3.1836 1.00000
201 -3.1436 1.00000
202 -3.1426 1.00000
203 -3.1338 1.00000
204 -3.1262 1.00000
205 -3.1211 1.00000
206 -3.0970 1.00000
207 -3.0874 1.00000
208 -3.0464 1.00000
209 -3.0429 1.00000
210 -3.0403 1.00000
211 -3.0205 1.00000
212 -3.0178 1.00000
213 -3.0141 1.00000
214 -2.9975 1.00000
215 -2.9755 1.00000
216 -2.9238 1.00000
217 -2.7332 1.00000
218 -2.6415 1.00000
219 -2.6369 1.00000
220 -2.6358 1.00000
221 -2.6346 1.00000
222 -2.6319 1.00000
223 -2.6265 1.00000
224 -2.5621 1.00000
225 -2.5602 1.00000
226 -2.5577 1.00000
227 -2.5544 1.00000
228 -2.5539 1.00000
229 -2.5501 1.00000
230 -2.5329 1.00000
231 -2.5291 1.00000
232 -2.5242 1.00000
233 -2.4515 1.00000
234 -2.4422 1.00000
235 -2.4168 1.00000
236 -2.3755 1.00000
237 -2.3711 1.00000
238 -2.3650 1.00000
239 -2.3635 1.00000
240 -2.3611 1.00000
241 -2.3516 1.00000
242 -2.2813 1.00000
243 -2.2644 1.00000
244 -2.2601 1.00000
245 -2.2556 1.00000
246 -2.2533 1.00000
247 -2.1593 1.00000
248 -1.9991 1.00000
249 -1.9911 1.00000
250 -1.9880 1.00000
251 -1.9697 1.00000
252 -1.9689 1.00000
253 -1.9672 1.00000
254 -1.9192 1.00000
255 -1.9053 1.00000
256 -1.8994 1.00000
257 -1.8888 1.00000
258 -1.8769 1.00000
259 -1.8727 1.00000
260 -1.8711 1.00000
261 -1.8698 1.00000
262 -1.8400 1.00000
263 -1.8388 1.00000
264 -1.8364 1.00000
265 -1.8342 1.00000
266 -1.8329 1.00000
267 -1.8277 1.00000
268 -1.7018 1.00000
269 -1.6927 1.00000
270 -1.6837 1.00000
271 -1.6830 1.00000
272 -1.6689 1.00000
273 -1.6524 1.00000
274 -1.6503 1.00000
275 -1.6075 1.00000
276 -1.5962 1.00000
277 -1.5913 1.00000
278 -1.5878 1.00000
279 -1.5684 1.00000
280 -1.5488 1.00000
281 -1.5465 1.00000
282 -1.5381 1.00000
283 -1.5345 1.00000
284 -1.5325 1.00000
285 -1.5302 1.00000
286 -1.5251 1.00000
287 -1.4383 1.00000
288 -1.4015 1.00000
289 -1.4012 1.00000
290 -1.3880 1.00000
291 -1.3855 1.00000
292 -1.3817 1.00000
293 -1.3794 1.00000
294 -1.3514 1.00000
295 -1.2842 1.00000
296 -1.2799 1.00000
297 -1.2677 1.00000
298 -1.0929 1.00000
299 -1.0878 1.00000
300 -1.0615 1.00000
301 -0.8911 1.00000
302 -0.8821 1.00000
303 -0.8610 1.00000
304 -0.8549 1.00000
305 -0.8522 1.00000
306 -0.8487 1.00000
307 -0.8068 1.00000
308 -0.8046 1.00000
309 -0.7722 1.00000
310 -0.6671 1.00000
311 -0.6604 1.00000
312 -0.6569 1.00000
313 -0.6514 1.00000
314 -0.6487 1.00000
315 -0.5840 1.00000
316 -0.5558 1.00000
317 -0.5465 1.00000
318 -0.4832 1.00002
319 -0.4587 1.00031
320 -0.4565 1.00038
321 -0.4490 1.00079
322 -0.3521 0.93955
323 -0.3421 0.83876
324 -0.2974 0.16012
325 -0.2945 0.12681
326 -0.2804 0.01332
327 -0.2790 0.00584
328 -0.2774 -0.00110
329 -0.2751 -0.01016
330 -0.2749 -0.01119
331 -0.2715 -0.02113
332 -0.2690 -0.02672
333 -0.2683 -0.02798
334 -0.2670 -0.03000
335 -0.2486 -0.03085
336 -0.2312 -0.01551
337 -0.2283 -0.01331
338 -0.2257 -0.01150
339 -0.0788 -0.00000
340 -0.0750 -0.00000
341 -0.0625 -0.00000
342 -0.0546 -0.00000
343 -0.0524 -0.00000
344 -0.0492 -0.00000
345 -0.0456 -0.00000
346 -0.0453 -0.00000
347 -0.0271 -0.00000
348 -0.0256 -0.00000
349 -0.0215 -0.00000
350 -0.0177 -0.00000
351 -0.0153 -0.00000
352 -0.0126 -0.00000
353 0.1200 -0.00000
354 0.2421 -0.00000
355 0.2446 -0.00000
356 0.2490 -0.00000
357 0.2700 -0.00000
358 0.2717 -0.00000
359 0.2820 -0.00000
360 0.3837 -0.00000
361 0.6178 -0.00000
362 0.6220 -0.00000
363 0.6750 -0.00000
364 1.7322 0.00000
365 1.7333 0.00000
366 1.7351 0.00000
367 1.7374 0.00000
368 1.7386 0.00000
369 1.7393 0.00000
370 1.9550 0.00000
371 2.0183 0.00000
372 2.0475 0.00000
373 2.0560 0.00000
374 2.0698 0.00000
375 2.0732 0.00000
376 2.0819 0.00000
377 2.0873 0.00000
378 2.2083 0.00000
379 2.2517 0.00000
380 2.2553 0.00000
381 2.2647 0.00000
382 2.2715 0.00000
383 2.2772 0.00000
384 2.3060 0.00000
385 2.4033 0.00000
386 2.4056 0.00000
387 2.4405 0.00000
388 2.5021 0.00000
389 2.7508 0.00000
390 2.7573 0.00000
391 2.7630 0.00000
392 3.3574 0.00000
393 3.3821 0.00000
394 3.3867 0.00000
395 3.3941 0.00000
396 3.4096 0.00000
397 3.4950 0.00000
398 4.0961 0.00000
399 4.1821 0.00000
400 4.2642 0.00000
401 4.3650 0.00000
402 4.3901 0.00000
403 4.4574 0.00000
404 4.6585 0.00000
405 5.1620 0.00000
406 5.2059 0.00000
407 5.2111 0.00000
408 5.2280 0.00000
409 5.2582 0.00000
410 5.2670 0.00000
411 5.2949 0.00000
412 5.3558 0.00000
413 5.4681 0.00000
414 5.6098 0.00000
415 5.6390 0.00000
416 5.6969 0.00000
417 5.7427 0.00000
418 5.7737 0.00000
419 5.7957 0.00000
420 5.9228 0.00000
421 5.9745 0.00000
422 6.0550 0.00000
423 6.0851 0.00000
424 6.2093 0.00000
425 6.2501 0.00000
426 6.2965 0.00000
427 6.3221 0.00000
428 6.3698 0.00000
429 6.4012 0.00000
430 6.5714 0.00000
431 6.6999 0.00000
432 6.8002 0.00000
433 6.8106 0.00000
434 6.8619 0.00000
435 6.8910 0.00000
436 6.9391 0.00000
437 7.0319 0.00000
438 7.0444 0.00000
439 7.0525 0.00000
440 7.0670 0.00000
441 7.0791 0.00000
442 7.1868 0.00000
443 7.2810 0.00000
444 7.3197 0.00000
445 7.3638 0.00000
446 7.4280 0.00000
447 7.4677 0.00000
448 7.5130 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2655 1.00000
2 -22.6067 1.00000
3 -21.6639 1.00000
4 -20.5490 1.00000
5 -10.3512 1.00000
6 -10.1324 1.00000
7 -9.7032 1.00000
8 -9.6726 1.00000
9 -9.0219 1.00000
10 -8.4142 1.00000
11 -8.4111 1.00000
12 -8.3544 1.00000
13 -7.8107 1.00000
14 -7.6979 1.00000
15 -7.5230 1.00000
16 -7.5203 1.00000
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24 -7.0039 1.00000
25 -6.9543 1.00000
26 -6.9293 1.00000
27 -6.8451 1.00000
28 -6.8413 1.00000
29 -6.8039 1.00000
30 -6.7802 1.00000
31 -6.7729 1.00000
32 -6.6822 1.00000
33 -6.6712 1.00000
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35 -6.5635 1.00000
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38 -6.4557 1.00000
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40 -6.4398 1.00000
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48 -6.2017 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) -37.67195
E6 (eV) : -19.9042
E8 (eV) : -17.7678
% E8 : 47.16
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 385563.84421384790.79699************ -212.25776 352.60804 157.53510
Hartree395706.30232395105.25955************ -78.97931 229.32643 188.33051
E(xc) -2991.78174 -2992.54216 -3011.14758 -0.52072 0.44783 -0.18284
Local ************************799201.75423 262.25644 -573.44153 -357.12525
n-local 311.62680 311.07647 249.07727 -0.75613 0.94479 -1.02757
augment 3336.24737 3337.48497 3449.10318 1.35564 -0.90298 0.66004
Kinetic 9859.02645 9865.81551 10171.07058 28.22453 -7.96896 12.24720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64167 -39.57716 -26.56831 -0.00052 -0.01922 -0.03439
-------------------------------------------------------------------------------------
Total -62.84319 -61.44973 9.01203 -0.67784 0.99441 0.40280
in kB -32.55635 -31.83446 4.66875 -0.35116 0.51516 0.20867
external pressure = -19.91 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.177E+01 0.124E+01 -.783E+03 -.181E+01 -.120E+01 0.782E+03 0.350E-01 -.346E-01 0.511E+00 -.414E-03 -.334E-03 0.917E-03
0.103E+01 -.127E+02 -.774E+03 -.110E+01 0.127E+02 0.773E+03 0.623E-01 -.129E-01 0.536E+00 0.775E-05 0.307E-03 0.672E-03
-.396E+01 0.398E+01 -.791E+03 0.394E+01 -.399E+01 0.791E+03 0.138E-01 0.101E-01 0.368E+00 0.318E-03 -.415E-03 0.116E-02
-.379E+02 0.204E+02 -.243E+04 0.385E+02 -.204E+02 0.243E+04 -.507E+00 0.649E-01 0.775E+00 0.408E-03 -.504E-04 0.520E-03
0.444E+01 0.774E+02 -.256E+04 -.424E+01 -.778E+02 0.256E+04 -.205E+00 0.359E+00 0.975E+00 0.299E-03 -.593E-03 0.686E-03
0.581E+02 0.192E+02 -.244E+04 -.582E+02 -.193E+02 0.244E+04 0.112E+00 0.109E+00 0.197E+01 0.854E-05 -.233E-04 0.559E-03
-.312E+02 0.520E+02 -.260E+04 0.312E+02 -.521E+02 0.260E+04 -.130E-02 0.210E-01 0.696E+00 0.184E-03 -.337E-03 0.630E-03
0.104E+02 -.810E+02 -.253E+04 -.102E+02 0.815E+02 0.253E+04 -.190E+00 -.412E+00 0.808E+00 0.180E-03 0.485E-03 0.319E-03
0.486E+01 -.212E+02 -.263E+04 -.488E+01 0.212E+02 0.263E+04 0.163E-01 0.138E-01 0.925E+00 -.137E-03 0.277E-03 0.350E-03
0.421E+02 -.471E+02 -.259E+04 -.423E+02 0.474E+02 0.259E+04 0.144E+00 -.252E+00 0.731E+00 -.430E-03 0.579E-03 0.304E-03
0.150E+01 0.116E+02 -.263E+04 -.149E+01 -.117E+02 0.263E+04 -.720E-02 0.232E-01 0.941E+00 -.534E-04 -.641E-04 0.447E-03
0.319E+02 0.404E+02 -.260E+04 -.321E+02 -.408E+02 0.260E+04 0.206E+00 0.379E+00 0.120E+01 -.254E-03 -.488E-03 0.552E-03
0.355E+02 0.671E+01 -.260E+04 -.359E+02 -.669E+01 0.259E+04 0.394E+00 -.187E-01 0.106E+01 -.612E-03 0.919E-04 0.415E-03
-.611E+01 0.164E+02 -.263E+04 0.610E+01 -.164E+02 0.263E+04 0.304E-02 -.541E-02 0.973E+00 -.230E-03 -.135E-03 0.387E-03
-.519E+02 0.991E+01 -.258E+04 0.519E+02 -.990E+01 0.258E+04 -.606E-01 -.739E-02 0.828E+00 0.189E-03 0.604E-04 0.428E-03
-.551E+01 0.259E+01 -.263E+04 0.551E+01 -.266E+01 0.263E+04 -.232E-02 0.684E-01 0.983E+00 0.190E-03 -.299E-03 0.433E-03
-.432E+02 -.550E+02 -.257E+04 0.432E+02 0.550E+02 0.257E+04 -.540E-02 0.236E-01 0.570E+00 0.382E-03 0.215E-03 0.213E-03
-.776E+00 -.311E+02 -.262E+04 0.804E+00 0.311E+02 0.262E+04 -.260E-01 0.286E-01 0.950E+00 -.160E-05 0.584E-04 0.281E-03
-.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.374E-01 -.813E-03 0.977E+00 -.131E-03 0.230E-03 0.256E-03
-.445E+02 0.915E+02 -.268E+03 0.483E+02 -.989E+02 0.267E+03 -.367E+01 0.716E+01 0.179E+01 0.217E-04 -.221E-04 0.894E-06
-.450E+02 -.646E+02 -.245E+03 0.487E+02 0.705E+02 0.239E+03 -.355E+01 -.554E+01 0.465E+01 0.259E-04 0.273E-05 0.901E-05
-.355E+02 0.807E+00 -.314E+03 0.420E+02 -.422E+00 0.316E+03 -.680E+01 -.390E+00 -.191E+01 0.113E-04 -.922E-05 0.260E-04
0.559E+02 -.769E+02 -.326E+03 -.597E+02 0.841E+02 0.328E+03 0.382E+01 -.713E+01 -.169E+01 -.214E-04 0.146E-04 0.357E-04
0.848E+01 0.318E+02 -.167E+04 -.372E+02 -.252E+02 0.169E+04 0.281E+02 -.666E+01 -.267E+02 0.115E-03 -.387E-04 -.202E-04
0.139E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.559E+01 -.618E-04 -.652E-04 0.248E-03
-.328E+03 0.387E+02 -.145E+04 0.377E+03 -.433E+02 0.144E+04 -.488E+02 0.517E+01 0.606E+01 0.169E-03 -.614E-04 0.895E-05
0.141E+03 -.241E+03 -.144E+04 -.166E+03 0.283E+03 0.146E+04 0.238E+02 -.397E+02 -.224E+02 -.882E-04 0.124E-03 0.228E-03
0.913E+02 0.156E+03 -.145E+04 -.971E+02 -.166E+03 0.146E+04 0.622E+01 0.710E+01 -.258E+01 0.397E-04 -.294E-04 0.104E-03
-----------------------------------------------------------------------------------------------
-.156E+02 0.260E+01 0.376E+02 0.526E-12 -.227E-12 -.173E-10 0.156E+02 -.260E+01 -.376E+02 0.210E-03 -.836E-04 0.352E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08680 6.40113 29.04968 -0.007190 0.006891 -0.200788
9.70102 8.80137 29.04964 -0.001610 -0.003367 -0.203025
8.31524 6.40113 29.04970 0.004616 0.006891 -0.198712
6.92928 8.80148 29.04922 -0.002121 0.003859 -0.231858
12.47262 4.00060 29.04979 -0.011161 -0.003446 -0.194827
11.08659 1.60018 29.04923 -0.023084 -0.007019 -0.233235
9.70101 4.00062 29.04926 -0.002420 -0.001627 -0.229993
2.77159 1.60026 29.04975 -0.010004 -0.001108 -0.197533
15.24445 8.80174 29.04932 -0.002763 0.023593 -0.225780
13.85855 6.40125 29.04977 -0.005178 0.016286 -0.195743
12.47277 8.80149 29.04930 0.000097 0.004808 -0.227710
5.54347 6.40122 29.04977 0.001292 0.014061 -0.194229
8.31542 1.60017 29.04924 0.017879 -0.007446 -0.231543
6.92945 4.00064 29.04976 0.010567 -0.000718 -0.195451
5.54356 1.60018 29.04977 0.008631 -0.006532 -0.195698
4.15754 4.00068 29.04951 -0.002851 0.002332 -0.214491
12.47263 7.20077 2.26541 -0.006617 -0.025969 0.176094
11.08706 4.80085 2.26532 0.014569 0.008550 0.169497
9.70102 7.20100 2.26605 0.002646 -0.009701 0.222271
2.77233 4.80014 2.26709 0.048055 -0.044817 0.296654
11.08660 9.60141 2.26534 -0.017973 -0.007429 0.171036
4.15725 2.40100 2.26683 -0.020858 0.047566 0.277401
8.31540 9.60151 2.26518 0.019836 -0.000339 0.159239
1.38700 2.40092 2.26622 0.085892 0.040806 0.233741
8.31523 4.80094 2.26516 0.007632 0.014711 0.158637
6.92947 7.20108 2.26524 0.015838 -0.003711 0.164726
5.54266 4.80028 2.26646 -0.054491 -0.033949 0.253522
4.15751 7.20008 2.26570 -0.001989 -0.076533 0.198172
9.70129 2.39996 2.26526 0.021549 -0.030142 0.165439
8.31535 0.00013 2.26527 0.017299 0.011584 0.166303
6.92840 2.40066 2.26562 -0.062598 0.021597 0.192142
11.08684 0.00019 2.26508 -0.002164 0.015143 0.153437
5.53368 3.19803 4.53583 -0.001165 0.004868 0.010309
4.15973 5.58854 4.54170 0.001883 -0.003654 0.018811
2.78472 3.20183 4.55023 0.001905 0.001902 0.013711
12.47325 5.59676 4.52364 0.003660 -0.004262 0.028636
6.93540 0.79632 4.51695 -0.000742 0.005864 0.030143
11.09126 7.99604 4.52121 0.005972 0.006498 0.021413
4.15887 0.79089 4.52113 0.000945 0.009531 0.030758
13.86381 7.99712 4.51602 0.001843 0.000276 0.030481
9.70255 5.59313 4.52464 0.001106 -0.008658 0.020257
8.32177 3.18911 4.51069 -0.004006 -0.001822 0.029220
6.93391 5.60018 4.51736 -0.005537 -0.007797 0.027827
11.09182 3.19303 4.51676 -0.001010 -0.002694 0.032726
8.31568 7.99584 4.52259 -0.007439 0.005977 0.022174
1.38574 0.79726 4.51622 -0.001433 0.004465 0.027410
5.54191 7.99999 4.51372 -0.003359 -0.000556 0.032080
9.70356 0.79449 4.52742 0.002044 0.005105 0.021756
6.95727 3.98595 6.78101 -0.009694 0.013686 0.038451
5.55647 1.56509 6.81348 -0.007826 0.016353 0.003971
4.15936 3.98152 6.88478 0.006358 -0.003705 -0.130770
8.32283 1.58479 6.83381 0.001284 0.004206 -0.008644
5.55900 6.40878 6.81147 -0.005207 -0.024800 0.012754
15.24825 8.79108 6.82697 0.003360 0.007810 -0.018262
13.85107 6.40492 6.81999 0.006970 -0.012474 -0.006689
12.47864 8.78770 6.82420 -0.003636 -0.000556 -0.019562
2.76603 1.56623 6.81623 0.008973 0.016090 0.000657
12.45441 3.99074 6.82025 0.016666 -0.001893 -0.007408
11.08912 1.58735 6.82661 -0.007491 -0.004341 -0.012479
9.70840 3.98794 6.82889 -0.007927 0.003290 -0.014274
9.70513 8.78234 6.82538 -0.004541 0.001006 -0.017652
8.32327 6.39094 6.83745 -0.007314 -0.008547 0.005374
6.93277 8.78815 6.82349 0.001517 -0.002166 -0.020170
11.08681 6.39076 6.82791 -0.001644 -0.000745 -0.018007
7.22237 3.38732 9.60658 0.157668 -0.202726 -0.025744
7.21896 4.89218 9.24985 0.207705 0.301783 -0.460686
5.18360 4.14119 9.39019 -0.332078 -0.003829 -0.137947
3.78758 4.90903 9.32079 -0.028052 0.007255 0.037533
6.77570 4.23119 9.82675 -0.608686 -0.023377 -1.813948
4.21506 4.05313 9.11714 0.038017 -0.008032 0.112916
8.47618 4.46590 11.73494 0.673659 0.621463 0.158272
6.44472 5.69953 12.50017 -0.535393 2.324990 0.385119
7.04539 4.55792 11.91787 0.401316 -3.010608 1.771785
-----------------------------------------------------------------------------------
total drift: 0.000115 0.000285 -0.000447
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9044426624 eV
energy without entropy= -454.9068937344 energy(sigma->0) = -454.90525969
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.217 7.204 7.797
2 0.376 0.217 7.204 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.202 7.843
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.841
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.273 7.198 7.836
37 0.365 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.271 7.199 7.835
42 0.366 0.274 7.199 7.839
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.239 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.617 0.353 2.120
66 1.148 0.634 0.350 2.133
67 1.130 0.705 0.330 2.165
68 1.167 0.622 0.349 2.139
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.627 0.000 0.781
72 0.155 0.628 0.000 0.783
73 0.523 0.699 0.126 1.348
--------------------------------------------------
tot 29.45 21.54 462.37 513.36
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): 12676.447
User time (sec): 10361.626
System time (sec): 2314.821
Elapsed time (sec): 12682.882
Maximum memory used (kb): 219924.
Average memory used (kb): N/A
Minor page faults: 361090
Major page faults: 0
Voluntary context switches: 5110