iterations/neb3_max1_image05_iter27_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.16 04:39:26
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 2.79 18 2.79
19 2.79
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79
19 2.79
4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.79 23 2.79
26 2.79
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79
20 2.80
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 2.79 32 2.79
24 2.80
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79
29 2.79
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79
22 2.79
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79
28 2.80
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79
17 2.79
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 2.79 28 2.79
27 2.79
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79
31 2.79
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 2.79 31 2.79
27 2.79
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 2.79 21 2.79
22 2.80
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.79 22 2.79
20 2.79
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.79 1 2.79 11 2.79
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.79 1 2.79 2 2.79
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 34 2.77 18 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.79 15 2.79 11 2.79
22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.77 24 2.77 27 2.77 31 2.77 35 2.77 23 2.77
21 2.77 16 2.79 8 2.79 15 2.80
23 0.250 0.000 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 2.79 8 2.79 4 2.79
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.79 5 2.79 6 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.78 3 2.79 14 2.79 7 2.79
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 34 2.77 28 2.77 33 2.77 31 2.77 26 2.78
25 2.78 16 2.79 14 2.79 12 2.79
28 0.000 0.750 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 12 2.79 10 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.78 9 2.79 13 2.79 11 2.79
31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 33 2.77 25 2.77 30 2.77
29 2.78 15 2.79 14 2.79 13 2.79
32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 9 2.79 6 2.79 4 2.79
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 31 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.83
35 0.085 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78
24 2.78 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 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 2.75 25 2.76 48 2.77 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 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 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.81
48 0.834 0.083 0.156- 32 2.76 42 2.77 30 2.77 47 2.77 37 2.77 29 2.77 46 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.62 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.81
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 36 2.80 51 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 2.80
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 44 2.79 51 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 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.82
45 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 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 0.352 0.331- 69 0.98 66 1.58 67 2.19
66 0.396 0.511 0.317- 69 0.98 65 1.58 67 2.20 49 2.62
67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.61 65 2.19 66 2.20 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.64
69 0.388 0.440 0.335- 65 0.98 66 0.98 67 1.61
70 0.169 0.421 0.314- 68 0.98 67 1.01
71 0.530 0.468 0.404-
72 0.282 0.598 0.431-
73 0.402 0.469 0.415-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666689660 0.666763140 0.999582720
0.416744710 0.916703990 0.999579540
0.416749010 0.666758880 0.999592210
0.166724440 0.916739740 0.999530220
0.916691270 0.416694260 0.999580230
0.916642480 0.166666830 0.999516300
0.666732520 0.416715220 0.999530460
0.166690220 0.166707820 0.999576490
0.916662550 0.916865050 0.999538200
0.916668540 0.666831030 0.999588120
0.666733270 0.916750350 0.999531710
0.166707750 0.666810720 0.999600740
0.666863540 0.166674790 0.999522920
0.416811140 0.416715380 0.999595840
0.416821520 0.166683380 0.999585270
0.166726720 0.416738710 0.999538070
0.750123510 0.749889650 0.078227660
0.750127080 0.500099830 0.078212180
0.500113760 0.749994410 0.078325860
0.000460320 0.499774270 0.078455120
0.499996330 0.000014100 0.078214530
0.249817100 0.250338250 0.078412340
0.250170630 0.000053920 0.078192840
0.000401690 0.250303950 0.078330290
0.500059640 0.500136840 0.078204200
0.250167040 0.750013990 0.078216380
0.249887010 0.499835870 0.078386640
0.000313440 0.749546350 0.078283530
0.750273020 0.249865250 0.078211560
0.750133020 0.000110140 0.078215990
0.499653400 0.250199810 0.078264550
0.000019500 0.000125670 0.078194000
0.332702980 0.333140890 0.156137240
0.084279100 0.582052210 0.156357330
0.084511910 0.333496040 0.156593490
0.833707580 0.582925680 0.155740310
0.584157110 0.082997340 0.155519670
0.584090150 0.832862310 0.155652900
0.334000860 0.082466230 0.155651760
0.834120800 0.832922870 0.155496260
0.583981100 0.582530910 0.155774620
0.584549970 0.332205340 0.155328850
0.333880490 0.583216040 0.155557920
0.834240590 0.332586690 0.155510660
0.333697240 0.832831550 0.155706610
0.083538870 0.083082220 0.155485450
0.083354130 0.833201050 0.155429280
0.833934310 0.082801210 0.155873330
0.420008640 0.415225750 0.233494630
0.419732530 0.163085050 0.234472440
0.168053910 0.414635120 0.236672510
0.668272270 0.165091520 0.235167060
0.167817390 0.667353970 0.234456370
0.917653790 0.915629400 0.234923940
0.915980360 0.666995150 0.234698330
0.668013000 0.915245610 0.234818500
0.168035750 0.163218800 0.234543260
0.915731160 0.415650600 0.234678160
0.917630580 0.165323230 0.234907430
0.668070720 0.415379580 0.234987010
0.418117490 0.914703460 0.234858470
0.418019430 0.665606190 0.235320430
0.167785370 0.915291830 0.234799500
0.667306060 0.665611320 0.234947150
0.475005240 0.351665120 0.331055780
0.396002420 0.510766820 0.317472500
0.250962440 0.430830270 0.323164700
0.085791520 0.509772490 0.320962570
0.387669880 0.439616230 0.335185730
0.168922760 0.420878320 0.313869830
0.529635320 0.468011290 0.404069660
0.282029090 0.598387220 0.430561330
0.401793970 0.468904900 0.414541670
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 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)
0.66668966 0.66676314 0.99958272
0.41674471 0.91670399 0.99957954
0.41674901 0.66675888 0.99959221
0.16672444 0.91673974 0.99953022
0.91669127 0.41669426 0.99958023
0.91664248 0.16666683 0.99951630
0.66673252 0.41671522 0.99953046
0.16669022 0.16670782 0.99957649
0.91666255 0.91686505 0.99953820
0.91666854 0.66683103 0.99958812
0.66673327 0.91675035 0.99953171
0.16670775 0.66681072 0.99960074
0.66686354 0.16667479 0.99952292
0.41681114 0.41671538 0.99959584
0.41682152 0.16668338 0.99958527
0.16672672 0.41673871 0.99953807
0.75012351 0.74988965 0.07822766
0.75012708 0.50009983 0.07821218
0.50011376 0.74999441 0.07832586
0.00046032 0.49977427 0.07845512
0.49999633 0.00001410 0.07821453
0.24981710 0.25033825 0.07841234
0.25017063 0.00005392 0.07819284
0.00040169 0.25030395 0.07833029
0.50005964 0.50013684 0.07820420
0.25016704 0.75001399 0.07821638
0.24988701 0.49983587 0.07838664
0.00031344 0.74954635 0.07828353
0.75027302 0.24986525 0.07821156
0.75013302 0.00011014 0.07821599
0.49965340 0.25019981 0.07826455
0.00001950 0.00012567 0.07819400
0.33270298 0.33314089 0.15613724
0.08427910 0.58205221 0.15635733
0.08451191 0.33349604 0.15659349
0.83370758 0.58292568 0.15574031
0.58415711 0.08299734 0.15551967
0.58409015 0.83286231 0.15565290
0.33400086 0.08246623 0.15565176
0.83412080 0.83292287 0.15549626
0.58398110 0.58253091 0.15577462
0.58454997 0.33220534 0.15532885
0.33388049 0.58321604 0.15555792
0.83424059 0.33258669 0.15551066
0.33369724 0.83283155 0.15570661
0.08353887 0.08308222 0.15548545
0.08335413 0.83320105 0.15542928
0.83393431 0.08280121 0.15587333
0.42000864 0.41522575 0.23349463
0.41973253 0.16308505 0.23447244
0.16805391 0.41463512 0.23667251
0.66827227 0.16509152 0.23516706
0.16781739 0.66735397 0.23445637
0.91765379 0.91562940 0.23492394
0.91598036 0.66699515 0.23469833
0.66801300 0.91524561 0.23481850
0.16803575 0.16321880 0.23454326
0.91573116 0.41565060 0.23467816
0.91763058 0.16532323 0.23490743
0.66807072 0.41537958 0.23498701
0.41811749 0.91470346 0.23485847
0.41801943 0.66560619 0.23532043
0.16778537 0.91529183 0.23479950
0.66730606 0.66561132 0.23494715
0.47500524 0.35166512 0.33105578
0.39600242 0.51076682 0.31747250
0.25096244 0.43083027 0.32316470
0.08579152 0.50977249 0.32096257
0.38766988 0.43961623 0.33518573
0.16892276 0.42087832 0.31386983
0.52963532 0.46801129 0.40406966
0.28202909 0.59838722 0.43056133
0.40179397 0.46890490 0.41454167
position of ions in cartesian coordinates (Angst):
11.08768971 6.40195099 29.04028703
9.70210965 8.80176731 29.04019464
8.31659910 6.40191008 29.04056274
6.93035809 8.80211057 29.03876178
12.47318822 4.00090537 29.04021469
11.08663274 1.60025774 29.03835737
9.70203675 4.00110662 29.03876875
2.77221426 1.60065131 29.04010603
15.24554157 8.80331374 29.03899362
13.85955689 6.40260283 29.04044391
12.47396480 8.80221244 29.03880507
5.54470403 6.40240783 29.04081055
8.31740274 1.60033417 29.03854970
6.93118429 4.00110816 29.04066820
5.54525949 1.60041665 29.04036111
4.15865267 4.00133216 29.03898984
12.47352011 7.20009325 2.27270205
11.08886231 4.80172704 2.27225232
9.70226775 7.20109911 2.27555500
2.77557719 4.79860117 2.27931031
5.54348747 0.00013538 2.27232060
4.15743477 2.40363198 2.27806745
2.77391566 0.00051771 2.27169045
1.39200093 2.40330265 2.27568370
8.31659478 4.80208239 2.27202048
6.93124200 7.20128711 2.27237434
5.54128744 4.79919262 2.27732081
4.15854778 7.19679704 2.27432521
9.70331746 2.39909045 2.27223431
8.31726033 0.00105751 2.27236301
6.92657741 2.40230274 2.27377380
0.00091284 0.00120663 2.27172415
5.53539453 3.19866459 4.53616312
4.16097127 5.58859585 4.54255726
2.78569371 3.20207458 4.54941828
12.47465192 5.59698251 4.52463134
6.93658306 0.79690203 4.51822122
11.09267964 7.99675832 4.52209187
4.16018155 0.79180256 4.52205875
13.86508016 7.99733979 4.51754110
9.70377102 5.59319211 4.52562813
8.32241075 3.18968188 4.51267744
6.93472855 5.59977041 4.51933247
11.09281967 3.19334342 4.51795946
8.31642797 7.99646298 4.52365228
1.38674923 0.79771701 4.51722705
5.54294726 8.00001074 4.51559517
9.70475066 0.79501888 4.52849589
6.95837697 3.98680542 6.78358173
5.55758640 1.56586715 6.81198947
4.16170594 3.98113446 6.87590680
8.32424441 1.58513234 6.83216985
5.56001798 6.40762386 6.81152259
15.24968158 8.79144960 6.82510663
13.85283690 6.40417864 6.81855211
12.47981159 8.78776463 6.82204334
2.76779081 1.56715135 6.81404696
12.45675810 3.99088463 6.81796613
11.09013953 1.58735712 6.82462697
9.70946919 3.98828242 6.82693896
9.70623968 8.78255915 6.82320457
8.32429424 6.39084249 6.83662562
6.93409410 8.78820841 6.82149135
11.08813862 6.39089174 6.82578093
7.21577360 3.37652568 9.61796826
7.22184955 4.90414654 9.22334124
5.17068153 4.13663280 9.38871337
3.77706031 4.89459944 9.32473618
6.73504777 4.22099152 9.73795326
4.20594766 4.04107878 9.11867499
8.46641100 4.49362774 11.73919744
6.44395794 5.74543706 12.50884430
7.05400043 4.50220777 12.04343457
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4766 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4218270E+04 (-0.2538357E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.015558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211132
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -400140.51134971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95238243
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00161285
eigenvalues EBANDS = 2458.11151875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.26998391 eV
energy without entropy = 4218.26837106 energy(sigma->0) = 4218.26944629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4323707E+04 (-0.3928833E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.015558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211132
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -400140.51134971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95238243
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00357082
eigenvalues EBANDS = -1865.59040286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.43712138 eV
energy without entropy = -105.43355055 energy(sigma->0) = -105.43593110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3214465E+03 (-0.3008147E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.015558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211132
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -400140.51134971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95238243
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01441762
eigenvalues EBANDS = -2187.05489738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.88362745 eV
energy without entropy = -426.89804507 energy(sigma->0) = -426.88843333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8545939E+01 (-0.8443486E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.015558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211132
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -400140.51134971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95238243
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01524388
eigenvalues EBANDS = -2195.60166274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.42956656 eV
energy without entropy = -435.44481043 energy(sigma->0) = -435.43464785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.2896239E+00 (-0.2889877E+00)
number of electron 674.0000014 magnetization 69.8828544
augmentation part 188.3677242 magnetization 53.5993694
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.015558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10025E+02 rms(broyden)= 0.10025E+02
rms(prec ) = 0.10099E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211132
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -400140.51134971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95238243
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01527209
eigenvalues EBANDS = -2195.89131484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.71919045 eV
energy without entropy = -435.73446254 energy(sigma->0) = -435.72428114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4747915E+02 (-0.1079716E+02)
number of electron 674.0000015 magnetization 67.0543030
augmentation part 199.5027428 magnetization 50.9974481
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.836430 electrons x Angstroem
Tr[quadrupol] -14386.246622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020467 eV
added-field ion interaction 10.166330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72501E+01 rms(broyden)= 0.72495E+01
rms(prec ) = 0.77476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.79804514
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399283.69252026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.10909570
PAW double counting = 52128.37041839 -50420.51558113
entropy T*S EENTRO = 0.01796005
eigenvalues EBANDS = -2930.53924446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.24004202 eV
energy without entropy = -388.25800207 energy(sigma->0) = -388.24602870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11316
total energy-change (2. order) :-0.3991690E+03 (-0.4338677E+02)
number of electron 674.0000013 magnetization 65.4658870
augmentation part 182.0051682 magnetization 46.5243132
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.473295 electrons x Angstroem
Tr[quadrupol] -14407.124187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.225882 eV
added-field ion interaction -136.620638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14643E+02 rms(broyden)= 0.14642E+02
rms(prec ) = 0.19609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6151
1.0732 0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1215.80566172
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -400181.80177594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.89741846
PAW double counting = 56112.39347046 -54438.00243334
entropy T*S EENTRO = 0.00191438
eigenvalues EBANDS = -2242.91512646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -787.40908616 eV
energy without entropy = -787.41100053 energy(sigma->0) = -787.40972428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10053
total energy-change (2. order) : 0.2908287E+03 (-0.1149193E+02)
number of electron 674.0000014 magnetization 62.6446956
augmentation part 195.9930655 magnetization 50.3996242
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.223189 electrons x Angstroem
Tr[quadrupol] -14405.130877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.144594 eV
added-field ion interaction 60.187262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90889E+01 rms(broyden)= 0.90886E+01
rms(prec ) = 0.10305E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
1.4118 0.3387 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.69485011
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399906.13268873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.07965151
PAW double counting = 58094.38436844 -56444.75019833
entropy T*S EENTRO = -0.01820574
eigenvalues EBANDS = -2401.04990013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.58033833 eV
energy without entropy = -496.56213259 energy(sigma->0) = -496.57426975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.8842472E+02 (-0.6856968E+01)
number of electron 674.0000014 magnetization 60.2375778
augmentation part 200.7979356 magnetization 48.2344333
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.281375 electrons x Angstroem
Tr[quadrupol] -14384.356047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002316 eV
added-field ion interaction -5.098978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54237E+01 rms(broyden)= 0.54235E+01
rms(prec ) = 0.70808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
1.7160 0.6182 0.3858 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.55088754
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399283.86158078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78121761
PAW double counting = 60829.68501245 -59209.67563366
entropy T*S EENTRO = -0.00389195
eigenvalues EBANDS = -2844.84341272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.15561695 eV
energy without entropy = -408.15172500 energy(sigma->0) = -408.15431963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) : 0.1486248E+02 (-0.4239020E+01)
number of electron 674.0000015 magnetization 58.5578626
augmentation part 200.1362780 magnetization 43.5876641
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.225099 electrons x Angstroem
Tr[quadrupol] -14407.369177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.144843 eV
added-field ion interaction -53.600158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43236E+01 rms(broyden)= 0.43232E+01
rms(prec ) = 0.60475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6889
1.8741 0.6276 0.4079 0.4079 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.90718147
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399849.13693170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00734241
PAW double counting = 61334.78777339 -59708.17679561
entropy T*S EENTRO = -0.00125406
eigenvalues EBANDS = -2222.89223953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.29313907 eV
energy without entropy = -393.29188501 energy(sigma->0) = -393.29272105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) : 0.5060232E+01 (-0.2311313E+01)
number of electron 674.0000015 magnetization 56.9009539
augmentation part 199.5226832 magnetization 41.4702234
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.561170 electrons x Angstroem
Tr[quadrupol] -14417.214993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009213 eV
added-field ion interaction -18.540896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45340E+01 rms(broyden)= 0.45338E+01
rms(prec ) = 0.57789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
2.1517 0.7144 0.4141 0.4141 0.1290 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.10207292
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -400058.00937200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.74007805
PAW double counting = 61842.27281215 -60217.48978174
entropy T*S EENTRO = -0.00202582
eigenvalues EBANDS = -2044.05847510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.23290698 eV
energy without entropy = -388.23088116 energy(sigma->0) = -388.23223171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) : 0.1351689E+02 (-0.7313669E+00)
number of electron 674.0000015 magnetization 55.9536887
augmentation part 200.5315958 magnetization 40.0089226
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.109476 electrons x Angstroem
Tr[quadrupol] -14408.531615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction 4.270322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27290E+01 rms(broyden)= 0.27281E+01
rms(prec ) = 0.33996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6354
2.0700 0.6277 0.6277 0.3703 0.3703 0.1281 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.92215309
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399862.91363252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24187712
PAW double counting = 62561.85061875 -60945.81786898
entropy T*S EENTRO = -0.00000663
eigenvalues EBANDS = -2238.21093944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.71601405 eV
energy without entropy = -374.71600742 energy(sigma->0) = -374.71601184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) :-0.2970613E+00 (-0.3145757E+00)
number of electron 674.0000015 magnetization 55.2726308
augmentation part 200.8583914 magnetization 39.1565124
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.304409 electrons x Angstroem
Tr[quadrupol] -14404.208618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002711 eV
added-field ion interaction 8.241105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22777E+01 rms(broyden)= 0.22777E+01
rms(prec ) = 0.29122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6016
2.0833 0.5387 0.5387 0.5182 0.3892 0.3892 0.1284 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.89057616
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399762.15209546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05689871
PAW double counting = 62331.60159466 -60713.69658206
entropy T*S EENTRO = -0.00511017
eigenvalues EBANDS = -2343.92014176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.01307536 eV
energy without entropy = -375.00796519 energy(sigma->0) = -375.01137197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.5239114E+00 (-0.1376255E+00)
number of electron 674.0000015 magnetization 53.7858683
augmentation part 200.9009146 magnetization 37.8726082
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.333456 electrons x Angstroem
Tr[quadrupol] -14401.549536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003253 eV
added-field ion interaction 14.002008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14802E+01 rms(broyden)= 0.14802E+01
rms(prec ) = 0.17236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6324
2.1394 0.7930 0.7930 0.6161 0.3870 0.3870 0.1283 0.2479 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.65093692
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399700.11933111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14639740
PAW double counting = 62330.91807150 -60713.03328006
entropy T*S EENTRO = -0.01051962
eigenvalues EBANDS = -2409.25322357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.48916398 eV
energy without entropy = -374.47864436 energy(sigma->0) = -374.48565744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.4079348E+01 (-0.1412633E+00)
number of electron 674.0000015 magnetization 51.6110044
augmentation part 201.0594672 magnetization 35.6423827
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.397482 electrons x Angstroem
Tr[quadrupol] -14396.028434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004622 eV
added-field ion interaction 15.504568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13616E+01 rms(broyden)= 0.13615E+01
rms(prec ) = 0.15930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6363
2.0841 0.9413 0.9413 0.5460 0.5460 0.3662 0.3662 0.1283 0.2318 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.15212786
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399596.43101497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.77448549
PAW double counting = 62433.07164619 -60816.38208665
entropy T*S EENTRO = -0.00749002
eigenvalues EBANDS = -2513.95796460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.56851213 eV
energy without entropy = -378.56102211 energy(sigma->0) = -378.56601545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) :-0.5484061E+01 (-0.1443108E+00)
number of electron 674.0000015 magnetization 49.2325990
augmentation part 200.8510072 magnetization 34.0794519
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.519639 electrons x Angstroem
Tr[quadrupol] -14395.182384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007900 eV
added-field ion interaction 32.672734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14677E+01 rms(broyden)= 0.14676E+01
rms(prec ) = 0.18045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
1.7172 1.1913 1.1913 0.6804 0.6804 0.3605 0.3605 0.3475 0.1283 0.2510
0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.31701601
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399585.24534805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.90281598
PAW double counting = 62371.54141357 -60752.92989434
entropy T*S EENTRO = -0.02247156
eigenvalues EBANDS = -2546.82788895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05257278 eV
energy without entropy = -384.03010122 energy(sigma->0) = -384.04508226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.3526646E+01 (-0.1490528E+00)
number of electron 674.0000015 magnetization 47.2632778
augmentation part 200.4801230 magnetization 32.1243919
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.595318 electrons x Angstroem
Tr[quadrupol] -14395.519582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010368 eV
added-field ion interaction 26.773940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96004E+00 rms(broyden)= 0.96001E+00
rms(prec ) = 0.11065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6635
1.8095 1.8095 0.9184 0.6805 0.6805 0.5592 0.3538 0.3538 0.1283 0.2549
0.2238 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.41575375
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399617.89080498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50879234
PAW double counting = 62239.90073097 -60618.36094158
entropy T*S EENTRO = -0.00293415
eigenvalues EBANDS = -2512.36159932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.57921842 eV
energy without entropy = -387.57628427 energy(sigma->0) = -387.57824037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) :-0.3010552E+01 (-0.6032658E-01)
number of electron 674.0000015 magnetization 44.6691213
augmentation part 200.3877735 magnetization 30.0152498
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.700089 electrons x Angstroem
Tr[quadrupol] -14395.189803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014339 eV
added-field ion interaction 25.219524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67116E+00 rms(broyden)= 0.67114E+00
rms(prec ) = 0.73140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
1.9517 1.9517 0.9456 0.6641 0.6641 0.6125 0.3695 0.3695 0.4380 0.1283
0.2414 0.2382 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.85736747
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399620.09426542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.15229414
PAW double counting = 62243.80407053 -60621.91951582
entropy T*S EENTRO = -0.00911518
eigenvalues EBANDS = -2509.59239054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.58977026 eV
energy without entropy = -390.58065508 energy(sigma->0) = -390.58673187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10931
total energy-change (2. order) :-0.3663456E+01 (-0.7211795E-01)
number of electron 674.0000015 magnetization 41.3376261
augmentation part 200.4260251 magnetization 27.5594461
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.814530 electrons x Angstroem
Tr[quadrupol] -14394.006513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019409 eV
added-field ion interaction 26.911845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64024E+00 rms(broyden)= 0.64023E+00
rms(prec ) = 0.70295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.1237 2.1237 0.9012 0.9012 0.7025 0.7025 0.6281 0.3655 0.3655 0.1283
0.3175 0.2464 0.2320 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.54461710
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399594.47690334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.54390010
PAW double counting = 62281.49316201 -60660.24428282
entropy T*S EENTRO = -0.01449641
eigenvalues EBANDS = -2537.31100751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.25322630 eV
energy without entropy = -394.23872989 energy(sigma->0) = -394.24839417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.3350519E+01 (-0.1025105E+00)
number of electron 674.0000015 magnetization 38.2383475
augmentation part 200.4899773 magnetization 25.7290062
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.886948 electrons x Angstroem
Tr[quadrupol] -14393.764760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023014 eV
added-field ion interaction 45.182354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69252E+00 rms(broyden)= 0.69251E+00
rms(prec ) = 0.77329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
2.2560 2.2560 1.0845 1.0845 0.6983 0.6983 0.5356 0.3616 0.3616 0.4293
0.1283 0.3057 0.2448 0.2262 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.81152207
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399569.22396920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.33438262
PAW double counting = 62269.34816764 -60648.43566926
entropy T*S EENTRO = -0.01515564
eigenvalues EBANDS = -2581.63480835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.60374557 eV
energy without entropy = -397.58858993 energy(sigma->0) = -397.59869369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11661
total energy-change (2. order) :-0.2680166E+01 (-0.9059611E-01)
number of electron 674.0000015 magnetization 34.7680184
augmentation part 200.4482295 magnetization 23.4643488
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.919700 electrons x Angstroem
Tr[quadrupol] -14393.827207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024745 eV
added-field ion interaction 49.594825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65728E+00 rms(broyden)= 0.65727E+00
rms(prec ) = 0.71933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
2.7761 2.2712 1.2732 1.2732 0.6768 0.6768 0.5837 0.5837 0.3616 0.3616
0.3452 0.1283 0.2443 0.1898 0.2285 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.22226129
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399563.95796377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.53065177
PAW double counting = 62228.37135819 -60607.36245124
entropy T*S EENTRO = -0.01464646
eigenvalues EBANDS = -2592.28490604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.28391170 eV
energy without entropy = -400.26926524 energy(sigma->0) = -400.27902954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11937
total energy-change (2. order) :-0.3030543E+01 (-0.9753343E-01)
number of electron 674.0000015 magnetization 29.2281056
augmentation part 200.3456234 magnetization 19.1059891
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.891267 electrons x Angstroem
Tr[quadrupol] -14393.835378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023239 eV
added-field ion interaction 42.743186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56172E+00 rms(broyden)= 0.56171E+00
rms(prec ) = 0.61393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8479
4.2327 2.2303 1.3843 1.3843 0.6769 0.6769 0.6711 0.6711 0.4645 0.3629
0.3629 0.1283 0.3019 0.2462 0.2314 0.1894 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.37212921
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399568.52627770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.28469975
PAW double counting = 62158.16620839 -60536.78334214
entropy T*S EENTRO = -0.01502782
eigenvalues EBANDS = -2582.02462909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.31445485 eV
energy without entropy = -403.29942702 energy(sigma->0) = -403.30944557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12812
total energy-change (2. order) :-0.4453927E+01 (-0.1887213E+00)
number of electron 674.0000015 magnetization 25.6330076
augmentation part 200.1423764 magnetization 17.8564489
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.745617 electrons x Angstroem
Tr[quadrupol] -14394.355496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016264 eV
added-field ion interaction 29.084234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67880E+00 rms(broyden)= 0.67878E+00
rms(prec ) = 0.79548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8774
4.9769 2.3703 1.4254 1.4254 0.6852 0.6852 0.6972 0.6972 0.5472 0.3627
0.3627 0.1283 0.2900 0.2900 0.2399 0.2296 0.1895 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.72015198
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399586.09475561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.96891651
PAW double counting = 62040.89453273 -60418.94860705
entropy T*S EENTRO = -0.02708642
eigenvalues EBANDS = -2552.49331830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.76838159 eV
energy without entropy = -407.74129517 energy(sigma->0) = -407.75935279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11855
total energy-change (2. order) :-0.1855002E+01 (-0.7087612E-01)
number of electron 674.0000015 magnetization 24.9598419
augmentation part 200.0338195 magnetization 18.9272847
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.578529 electrons x Angstroem
Tr[quadrupol] -14395.651761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009791 eV
added-field ion interaction 20.840529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71716E+00 rms(broyden)= 0.71715E+00
rms(prec ) = 0.85666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
4.9005 2.3313 1.4152 1.4152 0.6840 0.6840 0.7005 0.7005 0.5539 0.3626
0.3626 0.1283 0.3036 0.2914 0.2423 0.2302 0.1896 0.1916 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.48291946
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399609.24766181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.61066308
PAW double counting = 61948.17061366 -60325.80472526
entropy T*S EENTRO = -0.02162317
eigenvalues EBANDS = -2522.02535419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62338366 eV
energy without entropy = -409.60176049 energy(sigma->0) = -409.61617594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) : 0.5635787E-01 (-0.4610882E-02)
number of electron 674.0000015 magnetization 24.9348652
augmentation part 200.0171161 magnetization 19.1965581
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.574564 electrons x Angstroem
Tr[quadrupol] -14397.297706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009658 eV
added-field ion interaction 44.697564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67272E+00 rms(broyden)= 0.67272E+00
rms(prec ) = 0.79359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8166
4.8751 2.3176 1.4114 1.4114 0.5088 0.6851 0.6851 0.7054 0.7054 0.5682
0.3626 0.3626 0.1283 0.3022 0.3022 0.2421 0.2303 0.1901 0.1901 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.34008857
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399615.07550932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68334023
PAW double counting = 61929.84346960 -60307.39978446
entropy T*S EENTRO = -0.02149291
eigenvalues EBANDS = -2540.14892206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56702579 eV
energy without entropy = -409.54553288 energy(sigma->0) = -409.55986148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11187
total energy-change (2. order) :-0.5388946E-01 (-0.1093927E-02)
number of electron 674.0000015 magnetization 24.9389710
augmentation part 200.0145816 magnetization 19.2164730
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.599127 electrons x Angstroem
Tr[quadrupol] -14398.002051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010501 eV
added-field ion interaction 59.121386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65583E+00 rms(broyden)= 0.65583E+00
rms(prec ) = 0.76681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7811
4.8817 2.3175 1.4134 1.4134 0.5462 0.6854 0.6854 0.7029 0.7029 0.5713
0.3625 0.3625 0.3019 0.3019 0.1283 0.2419 0.2303 0.1900 0.1900 0.1428
0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.76306693
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399615.27986719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.61282826
PAW double counting = 61929.28744526 -60306.84376137
entropy T*S EENTRO = -0.02211135
eigenvalues EBANDS = -2554.35030036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62091525 eV
energy without entropy = -409.59880390 energy(sigma->0) = -409.61354480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11450
total energy-change (2. order) :-0.6482856E-01 (-0.2056464E-03)
number of electron 674.0000015 magnetization 24.2649625
augmentation part 200.0130326 magnetization 18.5391738
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.616410 electrons x Angstroem
Tr[quadrupol] -14398.218937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011116 eV
added-field ion interaction 66.344160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64370E+00 rms(broyden)= 0.64370E+00
rms(prec ) = 0.74739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
5.0028 2.3087 1.4218 1.4218 0.6847 0.6847 0.6928 0.6928 0.5758 0.3074
0.3074 0.3624 0.3624 0.3005 0.3005 0.1283 0.2418 0.2306 0.1900 0.1911
0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.98522623
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399615.34341183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.53526434
PAW double counting = 61929.42104262 -60306.97726218
entropy T*S EENTRO = -0.02263698
eigenvalues EBANDS = -2561.49575057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68574380 eV
energy without entropy = -409.66310682 energy(sigma->0) = -409.67819814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13031
total energy-change (2. order) :-0.2366945E+00 (-0.1511165E-02)
number of electron 674.0000015 magnetization 24.9646863
augmentation part 199.9860721 magnetization 19.5849906
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.635801 electrons x Angstroem
Tr[quadrupol] -14399.090420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011826 eV
added-field ion interaction 72.225286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56289E+00 rms(broyden)= 0.56289E+00
rms(prec ) = 0.60450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7964
4.9932 2.3703 1.4661 1.4139 1.4139 0.6954 0.6954 0.6725 0.6725 0.5929
0.3982 0.3982 0.3618 0.3618 0.1283 0.2872 0.2872 0.2346 0.2346 0.1907
0.1907 0.1294 0.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.86564202
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399625.49011587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.24642285
PAW double counting = 61929.76162879 -60307.30603085
entropy T*S EENTRO = -0.02507561
eigenvalues EBANDS = -2557.18669420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92243831 eV
energy without entropy = -409.89736270 energy(sigma->0) = -409.91407977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12386
total energy-change (2. order) :-0.3128955E+00 (-0.1210882E-02)
number of electron 674.0000015 magnetization 26.1222792
augmentation part 200.0153264 magnetization 20.3504110
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.633783 electrons x Angstroem
Tr[quadrupol] -14398.517462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011751 eV
added-field ion interaction 73.886966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63958E+00 rms(broyden)= 0.63957E+00
rms(prec ) = 0.73504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8279
5.0255 2.4391 2.3977 1.4166 1.4166 0.7172 0.7172 0.6171 0.6171 0.5690
0.5690 0.5830 0.3633 0.3633 0.1283 0.3029 0.2550 0.2550 0.2325 0.2325
0.1901 0.1932 0.1338 0.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.52739636
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399614.41846238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.00710313
PAW double counting = 61922.48108170 -60300.00624743
entropy T*S EENTRO = -0.02314986
eigenvalues EBANDS = -2570.01483984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23533376 eV
energy without entropy = -410.21218389 energy(sigma->0) = -410.22761714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14551
total energy-change (2. order) : 0.3407979E+00 (-0.3244515E-02)
number of electron 674.0000015 magnetization 29.1039166
augmentation part 200.0404960 magnetization 22.7173042
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.631011 electrons x Angstroem
Tr[quadrupol] -14397.693270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011649 eV
added-field ion interaction 73.563736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72952E+00 rms(broyden)= 0.72952E+00
rms(prec ) = 0.88324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
5.0068 4.6590 2.4538 1.4411 1.4411 0.8035 0.8035 0.6844 0.6844 0.6669
0.6669 0.4793 0.3640 0.3640 0.3538 0.1283 0.2832 0.2832 0.2355 0.2355
0.1895 0.1948 0.1790 0.1336 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.20426909
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399603.11559856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49677655
PAW double counting = 61916.73902822 -60294.24128137
entropy T*S EENTRO = -0.02285783
eigenvalues EBANDS = -2581.16665656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89453591 eV
energy without entropy = -409.87167808 energy(sigma->0) = -409.88691663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16861
total energy-change (2. order) : 0.7602774E+00 (-0.1543165E-01)
number of electron 674.0000015 magnetization 32.5782365
augmentation part 200.0626982 magnetization 24.5757090
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.632997 electrons x Angstroem
Tr[quadrupol] -14396.303511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011722 eV
added-field ion interaction 73.795373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83910E+00 rms(broyden)= 0.83910E+00
rms(prec ) = 0.10620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
6.3596 4.9157 2.4740 1.4449 1.4449 0.8402 0.8402 0.6764 0.6764 0.6982
0.6982 0.4899 0.3639 0.3639 0.3225 0.3225 0.3011 0.1283 0.2502 0.2272
0.2165 0.1886 0.1856 0.1856 0.1337 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.43583307
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399588.61001387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.62255566
PAW double counting = 61915.02665062 -60292.41879846
entropy T*S EENTRO = -0.02629504
eigenvalues EBANDS = -2596.37597508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13425855 eV
energy without entropy = -409.10796350 energy(sigma->0) = -409.12549353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16799
total energy-change (2. order) : 0.1215051E+01 (-0.2468176E-01)
number of electron 674.0000015 magnetization 30.3166316
augmentation part 200.0787748 magnetization 20.6284310
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.598895 electrons x Angstroem
Tr[quadrupol] -14393.916759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010493 eV
added-field ion interaction 44.803513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90940E+00 rms(broyden)= 0.90939E+00
rms(prec ) = 0.11637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
5.5629 5.0631 2.4877 1.4521 1.4521 0.8565 0.8565 0.6848 0.6848 0.6952
0.6952 0.2929 0.4756 0.3640 0.3640 0.3488 0.3169 0.1283 0.2903 0.2587
0.2286 0.2286 0.1902 0.1902 0.1777 0.1337 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.44520219
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399579.06813990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.10047474
PAW double counting = 61939.95828914 -60317.25985131
entropy T*S EENTRO = -0.01441464
eigenvalues EBANDS = -2577.29255185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.91920707 eV
energy without entropy = -407.90479243 energy(sigma->0) = -407.91440219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15349
total energy-change (2. order) :-0.1174110E+01 (-0.1288665E-01)
number of electron 674.0000015 magnetization 29.1526139
augmentation part 200.0704088 magnetization 20.5541497
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.559151 electrons x Angstroem
Tr[quadrupol] -14394.949901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009147 eV
added-field ion interaction 55.176572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10051E+01 rms(broyden)= 0.10051E+01
rms(prec ) = 0.13082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
5.0175 5.0938 2.5132 1.4566 1.4566 0.7007 0.8768 0.8768 0.6845 0.6845
0.6982 0.6982 0.4804 0.3639 0.3639 0.3384 0.3384 0.2892 0.2556 0.1283
0.2218 0.2218 0.1893 0.1955 0.1955 0.1337 0.1337 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.81960691
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399581.15691951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.08635240
PAW double counting = 61902.09264046 -60279.35317289
entropy T*S EENTRO = -0.02929746
eigenvalues EBANDS = -2585.76431130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.09331682 eV
energy without entropy = -409.06401937 energy(sigma->0) = -409.08355100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14416
total energy-change (2. order) :-0.4619754E+00 (-0.4642668E-02)
number of electron 674.0000015 magnetization 28.9778298
augmentation part 200.0613484 magnetization 21.1881483
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.442343 electrons x Angstroem
Tr[quadrupol] -14393.962731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005724 eV
added-field ion interaction 29.132464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.15795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9576
6.2113 5.9173 2.2932 1.4378 1.4378 0.8690 0.8690 0.8694 0.8694 0.6913
0.6913 0.7003 0.7003 0.4950 0.3641 0.3641 0.3884 0.3884 0.1283 0.2817
0.2551 0.2551 0.2359 0.2359 0.1909 0.1909 0.1732 0.1337 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.77892179
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399581.53350946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.97013596
PAW double counting = 61875.50437466 -60252.66563791
entropy T*S EENTRO = -0.03392372
eigenvalues EBANDS = -2559.78743811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55529223 eV
energy without entropy = -409.52136851 energy(sigma->0) = -409.54398432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16913
total energy-change (2. order) : 0.9762268E+00 (-0.1712350E-01)
number of electron 674.0000015 magnetization 27.6759285
augmentation part 200.0681608 magnetization 19.1494608
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.545178 electrons x Angstroem
Tr[quadrupol] -14394.371994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008695 eV
added-field ion interaction 26.145518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89322E+00 rms(broyden)= 0.89322E+00
rms(prec ) = 0.11159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
7.8823 7.2385 2.2014 1.4454 1.4454 1.1823 1.1823 1.0073 1.0073 0.6891
0.6891 0.6931 0.6931 0.4705 0.4705 0.4518 0.3642 0.3642 0.1283 0.3061
0.2703 0.2703 0.2468 0.2333 0.2333 0.1908 0.1908 0.1732 0.1337 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.78900512
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399593.46755664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.67248160
PAW double counting = 61942.43837563 -60320.34316460
entropy T*S EENTRO = -0.02577556
eigenvalues EBANDS = -2543.85421554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57906543 eV
energy without entropy = -408.55328987 energy(sigma->0) = -408.57047358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17538
total energy-change (2. order) :-0.1729203E+01 (-0.3963057E-01)
number of electron 674.0000015 magnetization 30.6109432
augmentation part 199.9996421 magnetization 22.0969663
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.458091 electrons x Angstroem
Tr[quadrupol] -14396.038170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006139 eV
added-field ion interaction 17.868740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71008E+00 rms(broyden)= 0.71007E+00
rms(prec ) = 0.82431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
10.2302 8.0448 2.1509 1.4409 1.4409 1.2181 1.2181 1.1435 1.1435 0.6886
0.6886 0.6687 0.6687 0.5238 0.5238 0.3641 0.3641 0.4170 0.3428 0.1283
0.2724 0.2724 0.2696 0.2327 0.2327 0.2341 0.1908 0.1908 0.1733 0.1337
0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.51478285
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399628.74157597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12633310
PAW double counting = 61930.97274504 -60309.01404490
entropy T*S EENTRO = -0.01827244
eigenvalues EBANDS = -2500.36002048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30826824 eV
energy without entropy = -410.28999579 energy(sigma->0) = -410.30217742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17649
total energy-change (2. order) :-0.5862444E+00 (-0.2733880E-01)
number of electron 674.0000015 magnetization 35.2555832
augmentation part 199.9180527 magnetization 25.4775867
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.472883 electrons x Angstroem
Tr[quadrupol] -14397.394331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006542 eV
added-field ion interaction 11.391233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69555E+00 rms(broyden)= 0.69553E+00
rms(prec ) = 0.71686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
12.6598 7.8017 2.1652 1.2446 1.2446 1.4062 1.4062 1.2124 1.2124 0.6881
0.6881 0.6407 0.6407 0.5361 0.5361 0.3641 0.3641 0.4154 0.3625 0.3140
0.1283 0.2777 0.2777 0.2513 0.2322 0.2322 0.1337 0.1337 0.1904 0.1914
0.1939 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.03687278
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399665.36118780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.95054015
PAW double counting = 61976.65779079 -60354.97751689
entropy T*S EENTRO = -0.00629919
eigenvalues EBANDS = -2457.40649702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89451263 eV
energy without entropy = -410.88821344 energy(sigma->0) = -410.89241290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17261
total energy-change (2. order) : 0.3024570E+00 (-0.2746780E-01)
number of electron 674.0000015 magnetization 32.3070900
augmentation part 199.8729185 magnetization 22.0797972
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.574305 electrons x Angstroem
Tr[quadrupol] -14396.768478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009649 eV
added-field ion interaction 5.266853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10599E+01 rms(broyden)= 0.10599E+01
rms(prec ) = 0.11653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
10.8144 8.3286 2.1307 1.4282 1.4282 1.2162 1.2162 1.1736 1.1736 0.6884
0.6884 0.6581 0.6581 0.5459 0.5459 0.1430 0.3641 0.3641 0.4083 0.4083
0.3096 0.2742 0.2742 0.1283 0.2504 0.2326 0.2326 0.1337 0.1337 0.1908
0.1908 0.1989 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.90938591
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399674.37620407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.83700861
PAW double counting = 62047.53257584 -60426.24251026
entropy T*S EENTRO = 0.00752442
eigenvalues EBANDS = -2442.47162066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59205565 eV
energy without entropy = -410.59958006 energy(sigma->0) = -410.59456379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15167
total energy-change (2. order) : 0.1092012E-01 (-0.1075475E-01)
number of electron 674.0000015 magnetization 32.8966563
augmentation part 199.8764937 magnetization 22.8024939
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.512245 electrons x Angstroem
Tr[quadrupol] -14397.596946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007676 eV
added-field ion interaction 1.641028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89327E+00 rms(broyden)= 0.89327E+00
rms(prec ) = 0.10127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
10.7499 8.4152 2.1401 1.4842 1.4842 1.2141 1.2141 1.1033 1.1033 0.6880
0.6880 0.6002 0.6002 0.6025 0.6025 0.3082 0.3641 0.3641 0.4172 0.4172
0.3884 0.1283 0.1337 0.1337 0.2847 0.2638 0.2638 0.2368 0.2368 0.2325
0.1907 0.1907 0.1955 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28553371
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399684.89206142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.69590631
PAW double counting = 62017.98540660 -60396.50168662
entropy T*S EENTRO = 0.00655467
eigenvalues EBANDS = -2428.37257333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58113553 eV
energy without entropy = -410.58769019 energy(sigma->0) = -410.58332042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13377
total energy-change (2. order) :-0.3386551E+00 (-0.1838899E-02)
number of electron 674.0000015 magnetization 32.8296087
augmentation part 199.8443792 magnetization 22.7251881
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.516905 electrons x Angstroem
Tr[quadrupol] -14398.441744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007817 eV
added-field ion interaction 3.198199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10143E+01 rms(broyden)= 0.10143E+01
rms(prec ) = 0.12051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
10.4387 8.3986 2.1360 1.5227 1.5227 1.1987 1.1987 1.0595 1.0595 0.5205
0.6864 0.6864 0.5802 0.5802 0.5935 0.5935 0.4951 0.4951 0.3642 0.3642
0.4041 0.3421 0.2990 0.2704 0.2704 0.1283 0.1337 0.1337 0.2472 0.2329
0.2329 0.1732 0.1908 0.1908 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.84256435
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399699.74357014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.61628434
PAW double counting = 62042.17344444 -60420.78983810
entropy T*S EENTRO = 0.00875702
eigenvalues EBANDS = -2415.23921709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91979063 eV
energy without entropy = -410.92854765 energy(sigma->0) = -410.92270963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13679
total energy-change (2. order) :-0.2477775E+00 (-0.2218362E-02)
number of electron 674.0000015 magnetization 28.5995724
augmentation part 199.8286704 magnetization 18.5203335
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.472579 electrons x Angstroem
Tr[quadrupol] -14399.341226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006534 eV
added-field ion interaction 2.923946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10544E+01 rms(broyden)= 0.10544E+01
rms(prec ) = 0.12874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
8.7493 8.3030 2.1035 1.6077 1.6077 0.9752 1.1670 1.1670 1.0857 1.0857
0.8329 0.8329 0.6891 0.6891 0.6155 0.6155 0.5600 0.5600 0.3641 0.3641
0.3898 0.3898 0.1283 0.1337 0.1337 0.3012 0.2659 0.2659 0.2683 0.2340
0.2340 0.2374 0.1732 0.1907 0.1907 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.56959482
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399713.36562889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46078178
PAW double counting = 62052.81971417 -60431.50026979
entropy T*S EENTRO = 0.00764646
eigenvalues EBANDS = -2401.37119124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16756813 eV
energy without entropy = -411.17521460 energy(sigma->0) = -411.17011695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17168
total energy-change (2. order) :-0.1550678E+01 (-0.3934403E-01)
number of electron 674.0000015 magnetization 22.2059982
augmentation part 199.8346065 magnetization 13.2405916
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.224798 electrons x Angstroem
Tr[quadrupol] -14402.653172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001478 eV
added-field ion interaction 1.390876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95101E+00 rms(broyden)= 0.95101E+00
rms(prec ) = 0.12258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
9.8773 5.3926 1.5349 1.9461 1.7717 1.7717 1.1487 1.1487 1.1338 1.1338
0.9543 0.9543 0.6891 0.6891 0.6453 0.6453 0.5724 0.5724 0.3641 0.3641
0.4184 0.4184 0.3568 0.1283 0.1337 0.1337 0.2929 0.2661 0.2661 0.2468
0.2346 0.2346 0.2242 0.1732 0.1907 0.1907 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04157915
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399748.54398294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55199909
PAW double counting = 62016.60541857 -60395.26269782
entropy T*S EENTRO = -0.01489965
eigenvalues EBANDS = -2364.30744731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71824636 eV
energy without entropy = -412.70334670 energy(sigma->0) = -412.71327980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17542
total energy-change (2. order) :-0.1407677E+01 (-0.4306312E-01)
number of electron 674.0000015 magnetization 18.1805910
augmentation part 199.8894792 magnetization 12.3399844
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.066969 electrons x Angstroem
Tr[quadrupol] -14407.115622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -0.614163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10613E+01 rms(broyden)= 0.10613E+01
rms(prec ) = 0.13975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9989
11.0542 3.6047 2.1787 1.9136 1.9136 1.8157 1.0847 1.0847 1.1488 1.1488
0.9463 0.9463 0.6905 0.6905 0.7140 0.7140 0.5702 0.5702 0.4522 0.4522
0.3642 0.3642 0.3743 0.1283 0.1337 0.1337 0.2974 0.2663 0.2663 0.2723
0.2434 0.2330 0.2330 0.1732 0.2056 0.1907 0.1907 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03788801
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399791.20411782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77105895
PAW double counting = 61968.67395546 -60347.45914915
entropy T*S EENTRO = -0.02198190
eigenvalues EBANDS = -2319.13536179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12592368 eV
energy without entropy = -414.10394178 energy(sigma->0) = -414.11859638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16081
total energy-change (2. order) :-0.2168911E+00 (-0.1243583E-01)
number of electron 674.0000015 magnetization 15.7966724
augmentation part 199.9063670 magnetization 11.5525802
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.195648 electrons x Angstroem
Tr[quadrupol] -14408.870569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001120 eV
added-field ion interaction -1.794250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10211E+01 rms(broyden)= 0.10211E+01
rms(prec ) = 0.13429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
12.1350 2.7211 2.7211 1.9868 1.9868 1.7851 1.1714 1.1714 1.0518 1.0518
0.9444 0.9444 0.7621 0.7621 0.6919 0.6919 0.5781 0.5781 0.4526 0.4526
0.3642 0.3642 0.3496 0.3496 0.1283 0.1337 0.1337 0.2884 0.2884 0.2664
0.2664 0.2407 0.2338 0.2338 0.1732 0.1928 0.1902 0.1911 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85681235
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399804.48095500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24148720
PAW double counting = 61935.48345572 -60314.30836421
entropy T*S EENTRO = -0.00367663
eigenvalues EBANDS = -2304.34335881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34281481 eV
energy without entropy = -414.33913818 energy(sigma->0) = -414.34158927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14545
total energy-change (2. order) :-0.4704351E-01 (-0.3375711E-02)
number of electron 674.0000015 magnetization 12.9543736
augmentation part 199.9137327 magnetization 9.5929333
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.251394 electrons x Angstroem
Tr[quadrupol] -14409.276642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001849 eV
added-field ion interaction -4.555668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89492E+00 rms(broyden)= 0.89492E+00
rms(prec ) = 0.11607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0259
13.4569 2.6144 2.6144 2.0356 2.0356 1.7864 1.2069 1.2069 0.9622 0.9622
1.0322 1.0322 0.7676 0.7676 0.6929 0.6929 0.5908 0.5908 0.4912 0.4912
0.3641 0.3641 0.4089 0.4089 0.3534 0.1283 0.1337 0.1337 0.2938 0.2656
0.2656 0.2536 0.2331 0.2331 0.2366 0.1732 0.1906 0.1906 0.1913 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09466528
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399801.40965921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85868731
PAW double counting = 61913.15043001 -60291.92927988
entropy T*S EENTRO = -0.00513479
eigenvalues EBANDS = -2304.36135159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38985832 eV
energy without entropy = -414.38472352 energy(sigma->0) = -414.38814672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14486
total energy-change (2. order) :-0.3718104E+00 (-0.3343335E-02)
number of electron 674.0000015 magnetization 10.3630217
augmentation part 199.9335446 magnetization 8.0121265
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.305458 electrons x Angstroem
Tr[quadrupol] -14409.466732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002730 eV
added-field ion interaction -6.446782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76576E+00 rms(broyden)= 0.76576E+00
rms(prec ) = 0.97817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0432
14.5388 2.5365 2.5365 2.0429 2.0429 1.8292 1.2143 1.2143 0.9969 0.9969
0.9876 0.9876 0.8392 0.8392 0.6864 0.6864 0.6325 0.6325 0.5826 0.5826
0.4440 0.4440 0.3641 0.3641 0.3738 0.1283 0.1337 0.1337 0.2916 0.2916
0.2655 0.2655 0.2442 0.2338 0.2338 0.2294 0.1732 0.1911 0.1905 0.1905
0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20267031
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399795.06888092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18591034
PAW double counting = 61882.88095472 -60261.56315940
entropy T*S EENTRO = 0.00023435
eigenvalues EBANDS = -2308.61118270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76166874 eV
energy without entropy = -414.76190308 energy(sigma->0) = -414.76174685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14218
total energy-change (2. order) :-0.2683265E+00 (-0.2864087E-02)
number of electron 674.0000015 magnetization 8.6262447
augmentation part 199.9645392 magnetization 6.9773551
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.366181 electrons x Angstroem
Tr[quadrupol] -14409.604613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003923 eV
added-field ion interaction -8.820887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63749E+00 rms(broyden)= 0.63748E+00
rms(prec ) = 0.80762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
15.3602 2.4842 2.4842 2.0773 2.0773 1.7563 1.0717 1.0717 1.2041 1.2041
1.0021 1.0021 0.9742 0.9742 0.6888 0.6888 0.6693 0.6693 0.5677 0.5677
0.4548 0.4548 0.3642 0.3642 0.3695 0.1283 0.3218 0.3218 0.1337 0.1337
0.2920 0.2657 0.2657 0.2444 0.2337 0.2337 0.2311 0.1732 0.1909 0.1905
0.1905 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.82737223
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399787.81140351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67025977
PAW double counting = 61857.15378137 -60235.76511193
entropy T*S EENTRO = 0.01003400
eigenvalues EBANDS = -2313.32671174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02999525 eV
energy without entropy = -415.04002925 energy(sigma->0) = -415.03333992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13153
total energy-change (2. order) :-0.2775147E+00 (-0.1593502E-02)
number of electron 674.0000015 magnetization 6.8865742
augmentation part 199.9935199 magnetization 5.5610257
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.399335 electrons x Angstroem
Tr[quadrupol] -14409.375192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004665 eV
added-field ion interaction -9.619529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51236E+00 rms(broyden)= 0.51236E+00
rms(prec ) = 0.63636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
16.7602 2.3230 2.3230 2.1891 2.1891 1.2325 1.2325 1.5267 1.0729 1.0729
1.2294 1.2294 1.0233 1.0233 0.6908 0.6908 0.7530 0.7530 0.5724 0.5724
0.5365 0.5365 0.3641 0.3641 0.3983 0.3983 0.3580 0.1283 0.1337 0.1337
0.2927 0.2747 0.2651 0.2651 0.2406 0.2337 0.2337 0.2283 0.1732 0.1908
0.1908 0.1904 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.02798752
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399775.97555362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19568967
PAW double counting = 61848.91519912 -60227.55402395
entropy T*S EENTRO = 0.01380332
eigenvalues EBANDS = -2324.14239656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30750993 eV
energy without entropy = -415.32131326 energy(sigma->0) = -415.31211104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14011
total energy-change (2. order) :-0.4487940E+00 (-0.2285834E-02)
number of electron 674.0000015 magnetization 5.8870069
augmentation part 200.0312165 magnetization 4.7730794
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.398334 electrons x Angstroem
Tr[quadrupol] -14408.432098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004642 eV
added-field ion interaction -9.595423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32869E+00 rms(broyden)= 0.32868E+00
rms(prec ) = 0.37660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
17.8389 2.1323 2.1323 2.2445 2.2445 1.3415 1.3415 1.3773 1.3773 1.4042
1.1122 1.1122 0.9280 0.9280 0.8544 0.8544 0.6911 0.6911 0.5668 0.5668
0.5686 0.5686 0.3641 0.3641 0.4413 0.4035 0.4035 0.1283 0.1337 0.1337
0.3067 0.2895 0.2660 0.2660 0.2710 0.2391 0.2337 0.2337 0.2285 0.1732
0.1907 0.1907 0.1905 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.05211691
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399750.50470074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51956545
PAW double counting = 61852.59367784 -60231.34825414
entropy T*S EENTRO = 0.01250163
eigenvalues EBANDS = -2349.29299539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75630389 eV
energy without entropy = -415.76880552 energy(sigma->0) = -415.76047110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12962
total energy-change (2. order) :-0.6442734E+00 (-0.1361133E-02)
number of electron 674.0000015 magnetization 7.6732609
augmentation part 200.0613185 magnetization 6.6637836
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.381995 electrons x Angstroem
Tr[quadrupol] -14407.576458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004269 eV
added-field ion interaction -9.201841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23042E+00 rms(broyden)= 0.23041E+00
rms(prec ) = 0.23971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
15.8059 2.4312 2.4312 1.8517 1.8517 1.8397 1.1449 1.1449 1.1869 1.1869
0.9504 0.9504 0.8427 0.8427 0.5980 0.5980 0.5243 0.5243 0.4759 0.4759
0.0449 0.4216 0.4216 0.1974 0.1974 0.3675 0.3322 0.2962 0.2880 0.2680
0.2589 0.2589 0.1731 0.2359 0.2318 0.2231 0.1795 0.1957 0.1890 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.44607248
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399728.24388247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74513407
PAW double counting = 61853.28333002 -60232.11694637
entropy T*S EENTRO = 0.01140427
eigenvalues EBANDS = -2371.73747384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40057727 eV
energy without entropy = -416.41198155 energy(sigma->0) = -416.40437870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16243
total energy-change (2. order) :-0.6827954E-01 (-0.9611225E-02)
number of electron 674.0000015 magnetization 7.2046844
augmentation part 200.1137576 magnetization 5.9134456
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.202282 electrons x Angstroem
Tr[quadrupol] -14404.163527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001197 eV
added-field ion interaction -10.908071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34851E+00 rms(broyden)= 0.34850E+00
rms(prec ) = 0.41341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0656
16.6928 2.2937 2.2937 1.8751 1.8751 1.8798 1.1457 1.1457 1.1666 1.1666
0.9358 0.9358 0.8134 0.8134 0.6147 0.6147 0.5620 0.5620 0.5174 0.5174
0.4739 0.0491 0.4016 0.1793 0.1793 0.3780 0.3236 0.3236 0.2890 0.2727
0.2727 0.2514 0.2514 0.1731 0.1796 0.1958 0.1892 0.1923 0.2337 0.2289
0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.74291433
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399668.33181363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60635610
PAW double counting = 61902.57614122 -60281.76778985
entropy T*S EENTRO = 0.01651861
eigenvalues EBANDS = -2429.52296815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46885681 eV
energy without entropy = -416.48537542 energy(sigma->0) = -416.47436302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11157
total energy-change (2. order) : 0.3992359E+00 (-0.4573921E-03)
number of electron 674.0000015 magnetization 7.2776974
augmentation part 200.1296648 magnetization 6.0475991
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.201071 electrons x Angstroem
Tr[quadrupol] -14404.301897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001183 eV
added-field ion interaction -7.243262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32949E+00 rms(broyden)= 0.32949E+00
rms(prec ) = 0.39791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
16.9831 2.2814 2.2814 1.9877 1.9877 1.7024 1.0495 1.0495 1.1650 1.1650
1.0321 1.0321 0.8232 0.8232 0.8178 0.8178 0.5920 0.5920 0.5345 0.5012
0.5012 0.0558 0.1615 0.1615 0.4132 0.3765 0.3456 0.3456 0.3096 0.3096
0.2799 0.2605 0.2605 0.2534 0.2335 0.2324 0.2245 0.1731 0.1794 0.1958
0.1895 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.40773734
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399664.15043514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94559073
PAW double counting = 61897.76100404 -60276.97915436
entropy T*S EENTRO = 0.01650443
eigenvalues EBANDS = -2437.28265247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06962087 eV
energy without entropy = -416.08612530 energy(sigma->0) = -416.07512235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) : 0.1443319E+00 (-0.1699634E-03)
number of electron 674.0000015 magnetization 7.2031262
augmentation part 200.1394494 magnetization 5.9630179
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.183064 electrons x Angstroem
Tr[quadrupol] -14404.283439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000980 eV
added-field ion interaction -4.956000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32494E+00 rms(broyden)= 0.32494E+00
rms(prec ) = 0.38651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
17.5448 2.2516 2.2516 2.0454 2.0454 1.2287 1.2287 1.6446 1.2054 1.2054
1.0539 1.0539 0.9791 0.9791 0.8543 0.8543 0.6074 0.6074 0.5234 0.5234
0.4919 0.4919 0.0808 0.3607 0.3607 0.3731 0.1364 0.1364 0.3510 0.3207
0.2848 0.2848 0.2674 0.2674 0.2459 0.2310 0.2310 0.2235 0.1732 0.1793
0.1971 0.1894 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.69520113
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399660.07786560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05696847
PAW double counting = 61896.78600310 -60276.03027539
entropy T*S EENTRO = 0.01663510
eigenvalues EBANDS = -2443.58374030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92528894 eV
energy without entropy = -415.94192403 energy(sigma->0) = -415.93083397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12370
total energy-change (2. order) :-0.8692083E-01 (-0.6028253E-03)
number of electron 674.0000015 magnetization 6.3578666
augmentation part 200.1592421 magnetization 5.1353200
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.135565 electrons x Angstroem
Tr[quadrupol] -14403.672470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction -2.861143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32266E+00 rms(broyden)= 0.32266E+00
rms(prec ) = 0.38115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
18.2625 2.0898 2.0898 1.9939 1.9657 1.9657 1.3818 1.3818 1.2090 1.2090
1.2234 1.2234 0.9988 0.9988 0.8799 0.8799 0.6475 0.6475 0.5781 0.5781
0.4635 0.4635 0.4561 0.0798 0.4125 0.3918 0.1365 0.1365 0.3338 0.3338
0.2882 0.2882 0.2737 0.2737 0.2615 0.2429 0.2324 0.2268 0.2268 0.1732
0.1790 0.1972 0.1929 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79050115
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399644.22592534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90325207
PAW double counting = 61890.92771451 -60270.18863065
entropy T*S EENTRO = 0.01675357
eigenvalues EBANDS = -2461.44765964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01220977 eV
energy without entropy = -416.02896334 energy(sigma->0) = -416.01779429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13919
total energy-change (2. order) :-0.2035902E+00 (-0.1273979E-02)
number of electron 674.0000015 magnetization 4.6888397
augmentation part 200.1826274 magnetization 3.5590884
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.085017 electrons x Angstroem
Tr[quadrupol] -14402.337269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -1.540652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35384E+00 rms(broyden)= 0.35384E+00
rms(prec ) = 0.45436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
13.7513 2.0278 2.0278 2.4583 2.4583 2.1449 1.4365 1.4365 0.9900 0.9900
0.9895 0.8702 0.8702 0.7292 0.7292 0.5491 0.5491 0.5803 0.5487 0.5487
0.0234 0.4338 0.4338 0.3916 0.3484 0.3029 0.3029 0.1646 0.1751 0.1811
0.1811 0.1911 0.1978 0.2836 0.2349 0.2349 0.2314 0.2642 0.2431 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11131823
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399613.55438333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67135328
PAW double counting = 61873.10910013 -60252.31007596
entropy T*S EENTRO = 0.01592518
eigenvalues EBANDS = -2493.47082206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21579997 eV
energy without entropy = -416.23172515 energy(sigma->0) = -416.22110836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15172
total energy-change (2. order) :-0.7545452E-01 (-0.2483597E-02)
number of electron 674.0000015 magnetization 4.6523131
augmentation part 200.2052560 magnetization 3.7499141
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.089406 electrons x Angstroem
Tr[quadrupol] -14401.336752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -2.153685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46555E+00 rms(broyden)= 0.46555E+00
rms(prec ) = 0.65061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
13.4351 2.6515 2.6515 2.1433 2.1433 2.1992 1.3447 1.3447 1.0069 1.0069
0.9804 0.8749 0.8749 0.7492 0.7492 0.5274 0.5274 0.5756 0.5550 0.5550
0.0174 0.4430 0.4430 0.3901 0.3543 0.2292 0.2292 0.3008 0.3008 0.1728
0.1837 0.1837 0.1880 0.1985 0.2842 0.2195 0.2445 0.2445 0.2324 0.2445
0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49826279
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399588.15487022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65320150
PAW double counting = 61848.06619769 -60227.16889349
entropy T*S EENTRO = 0.01146733
eigenvalues EBANDS = -2518.40840465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29125449 eV
energy without entropy = -416.30272182 energy(sigma->0) = -416.29507693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) : 0.3313451E+00 (-0.2868933E-03)
number of electron 674.0000015 magnetization 3.9203326
augmentation part 200.2056251 magnetization 3.0189008
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.059650 electrons x Angstroem
Tr[quadrupol] -14400.693867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -1.614886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48128E+00 rms(broyden)= 0.48128E+00
rms(prec ) = 0.67511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
14.1206 3.1593 3.1593 2.1252 2.1252 2.3093 1.1340 1.1340 0.8241 0.8241
0.9827 0.9827 0.7754 0.7754 0.8829 0.8005 0.8005 0.5739 0.5156 0.5156
0.0140 0.5283 0.4795 0.4795 0.3901 0.3519 0.3163 0.3163 0.1724 0.1827
0.1880 0.1880 0.2079 0.2079 0.2285 0.2285 0.2931 0.2839 0.2313 0.2441
0.2605 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03719212
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399574.70217595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97726680
PAW double counting = 61851.85597049 -60231.00148916
entropy T*S EENTRO = 0.01109034
eigenvalues EBANDS = -2532.34954858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95990938 eV
energy without entropy = -415.97099972 energy(sigma->0) = -415.96360616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12573
total energy-change (2. order) :-0.1578319E+00 (-0.6751293E-03)
number of electron 674.0000015 magnetization 2.5163622
augmentation part 200.2096764 magnetization 1.7709171
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.045095 electrons x Angstroem
Tr[quadrupol] -14399.862469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -1.086283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52824E+00 rms(broyden)= 0.52824E+00
rms(prec ) = 0.74943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
15.4977 3.3130 3.3130 1.9077 1.9077 2.2754 1.1903 1.1903 1.0061 1.0061
1.2255 1.2255 0.8684 0.8684 0.7458 0.7458 0.8154 0.5783 0.4988 0.4988
0.5049 0.5049 0.0181 0.4988 0.3930 0.3930 0.3336 0.3151 0.3151 0.1723
0.1804 0.1887 0.1887 0.1892 0.2023 0.2790 0.2661 0.2661 0.2266 0.2266
0.2313 0.2445 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56583950
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399556.84304992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83620936
PAW double counting = 61850.12394097 -60229.28129986
entropy T*S EENTRO = 0.00808025
eigenvalues EBANDS = -2550.73924619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11774133 eV
energy without entropy = -416.12582158 energy(sigma->0) = -416.12043474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12965
total energy-change (2. order) :-0.2015602E+00 (-0.8687100E-03)
number of electron 674.0000015 magnetization 1.9599839
augmentation part 200.2224043 magnetization 1.5497005
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.043732 electrons x Angstroem
Tr[quadrupol] -14399.336286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -0.662010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54764E+00 rms(broyden)= 0.54764E+00
rms(prec ) = 0.78369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
15.6047 3.3533 3.3533 2.2549 1.7114 1.7114 1.2308 1.2308 1.3136 1.3136
1.0687 1.0687 0.8740 0.8740 0.7380 0.7380 0.8156 0.5779 0.4732 0.4732
0.4951 0.4951 0.5007 0.0159 0.4285 0.3973 0.3345 0.3167 0.3167 0.2716
0.2716 0.2828 0.1724 0.1792 0.1792 0.1875 0.2100 0.2100 0.2024 0.2204
0.2583 0.2457 0.2457 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99011630
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399543.57997756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60998830
PAW double counting = 61847.27854093 -60226.44384719
entropy T*S EENTRO = 0.00308078
eigenvalues EBANDS = -2564.38898764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31930152 eV
energy without entropy = -416.32238230 energy(sigma->0) = -416.32032845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11100
total energy-change (2. order) :-0.7931660E-01 (-0.2500789E-03)
number of electron 674.0000015 magnetization 0.8271033
augmentation part 200.2191821 magnetization 0.5940441
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.036967 electrons x Angstroem
Tr[quadrupol] -14399.122098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -0.449317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52726E+00 rms(broyden)= 0.52726E+00
rms(prec ) = 0.75551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
8.7026 4.7407 3.0953 1.6110 1.6110 1.6305 1.6305 1.1691 1.1691 1.0508
1.0508 0.7729 0.7729 0.8933 0.8933 0.6106 0.6106 0.5822 0.5115 0.5115
0.0140 0.4057 0.4057 0.3793 0.3550 0.3550 0.3013 0.3013 0.1715 0.1754
0.1754 0.1873 0.1992 0.2834 0.2253 0.2253 0.2318 0.2442 0.2442 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20282499
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399538.35809989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49751434
PAW double counting = 61852.66454387 -60231.86622838
entropy T*S EENTRO = 0.00138999
eigenvalues EBANDS = -2569.75234761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39861813 eV
energy without entropy = -416.40000812 energy(sigma->0) = -416.39908146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12255
total energy-change (2. order) :-0.2471762E+00 (-0.6875296E-03)
number of electron 674.0000015 magnetization 0.8940154
augmentation part 200.2232555 magnetization 1.0054736
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.022102 electrons x Angstroem
Tr[quadrupol] -14398.685350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.334587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50948E+00 rms(broyden)= 0.50948E+00
rms(prec ) = 0.72862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
7.5250 7.5250 2.9972 1.6003 1.6003 1.7659 1.7659 1.1836 1.1836 1.1370
1.1370 0.9225 0.9225 0.7336 0.7336 0.6348 0.6348 0.5128 0.5128 0.5550
0.0156 0.4550 0.4024 0.4024 0.3755 0.3469 0.3075 0.3075 0.3058 0.1725
0.1784 0.1784 0.1894 0.1958 0.2800 0.2260 0.2260 0.2292 0.2569 0.2418
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.31758061
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399528.30843342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19804622
PAW double counting = 61851.58232637 -60230.81113630
entropy T*S EENTRO = 0.00099440
eigenvalues EBANDS = -2579.83695677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64579432 eV
energy without entropy = -416.64678873 energy(sigma->0) = -416.64612579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13342
total energy-change (2. order) :-0.1100611E+00 (-0.9624205E-03)
number of electron 674.0000015 magnetization 0.1693489
augmentation part 200.1990424 magnetization 0.2810224
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.006688 electrons x Angstroem
Tr[quadrupol] -14398.460119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.161105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42672E+00 rms(broyden)= 0.42672E+00
rms(prec ) = 0.60834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
7.4565 7.4565 3.0229 1.6000 1.6000 1.8006 1.8006 1.1840 1.1840 1.1985
1.1985 1.0803 0.9065 0.9065 0.7323 0.7323 0.6173 0.4953 0.4953 0.5293
0.5293 0.0154 0.3997 0.3997 0.3916 0.3391 0.3391 0.1699 0.1760 0.1760
0.1861 0.1972 0.3122 0.2905 0.2905 0.2702 0.2269 0.2269 0.2374 0.2374
0.2494 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81328527
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399526.62672598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05876542
PAW double counting = 61869.12364328 -60248.41031680
entropy T*S EENTRO = 0.00091788
eigenvalues EBANDS = -2581.92720911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75585546 eV
energy without entropy = -416.75677335 energy(sigma->0) = -416.75616142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11714
total energy-change (2. order) :-0.1938150E+00 (-0.4095520E-03)
number of electron 674.0000015 magnetization 0.3268608
augmentation part 200.2014161 magnetization 0.5994411
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.019548 electrons x Angstroem
Tr[quadrupol] -14398.698836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.062625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40278E+00 rms(broyden)= 0.40278E+00
rms(prec ) = 0.57851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9935
7.2131 7.2131 3.0500 1.5676 1.5676 1.9684 1.9684 1.2565 1.2565 1.2049
1.2049 1.2715 0.7790 0.7790 0.9056 0.9056 0.6104 0.6104 0.5256 0.5256
0.5585 0.0135 0.4722 0.4082 0.4024 0.3640 0.3270 0.3176 0.3121 0.2970
0.1647 0.1729 0.1777 0.1911 0.1945 0.2732 0.2732 0.2172 0.2270 0.2303
0.2496 0.2496 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58954580
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399529.00071519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85177268
PAW double counting = 61866.15042972 -60245.45174871
entropy T*S EENTRO = 0.00191184
eigenvalues EBANDS = -2579.30265118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94967047 eV
energy without entropy = -416.95158231 energy(sigma->0) = -416.95030775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13552
total energy-change (2. order) :-0.5789675E-01 (-0.9659771E-03)
number of electron 674.0000015 magnetization 0.4420588
augmentation part 200.1907741 magnetization 0.6114414
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.011336 electrons x Angstroem
Tr[quadrupol] -14399.077197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.002494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29666E+00 rms(broyden)= 0.29666E+00
rms(prec ) = 0.42188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9722
8.9625 3.8656 3.8656 1.6245 1.6245 2.1125 2.1125 1.2431 1.2431 1.2563
1.2563 0.7614 0.7614 0.9040 0.9040 0.9401 0.9401 0.5281 0.5281 0.5386
0.5386 0.0158 0.5173 0.4403 0.4403 0.3697 0.3697 0.3528 0.3131 0.2965
0.2965 0.1760 0.1760 0.1725 0.1861 0.1965 0.2761 0.2175 0.2591 0.2271
0.2343 0.2449 0.2449 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64968431
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399538.12829783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75916735
PAW double counting = 61868.21364364 -60247.52950368
entropy T*S EENTRO = 0.00156925
eigenvalues EBANDS = -2570.18561484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00756722 eV
energy without entropy = -417.00913648 energy(sigma->0) = -417.00809031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11928
total energy-change (2. order) :-0.3244340E-01 (-0.3328551E-03)
number of electron 674.0000015 magnetization -0.0386996
augmentation part 200.1868038 magnetization 0.0587251
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.016478 electrons x Angstroem
Tr[quadrupol] -14399.513720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.052790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25007E+00 rms(broyden)= 0.25007E+00
rms(prec ) = 0.35443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
3.9771 3.9771 3.1475 3.1475 1.5715 1.5715 1.0455 1.0455 1.2644 1.2644
1.0832 1.0832 0.8818 0.8818 0.7382 0.7382 0.3516 0.3516 0.5585 0.5585
0.0186 0.5023 0.4315 0.3718 0.3718 0.3366 0.1725 0.1793 0.1931 0.3068
0.3068 0.2127 0.2189 0.2964 0.2741 0.2741 0.2296 0.2385 0.2540 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59938400
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399546.51512437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72349166
PAW double counting = 61867.95874589 -60247.25910247
entropy T*S EENTRO = 0.00132971
eigenvalues EBANDS = -2561.76051960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04001062 eV
energy without entropy = -417.04134033 energy(sigma->0) = -417.04045386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11629
total energy-change (2. order) :-0.8327443E-01 (-0.3876150E-03)
number of electron 674.0000015 magnetization -0.4683883
augmentation part 200.1901691 magnetization -0.2994128
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.038836 electrons x Angstroem
Tr[quadrupol] -14399.918139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -0.472031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23323E+00 rms(broyden)= 0.23323E+00
rms(prec ) = 0.33283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
5.7636 3.5153 3.5153 2.9464 1.5361 1.5361 1.0883 1.0883 1.3767 1.3767
1.2072 0.9904 0.9904 0.8877 0.7265 0.7265 0.4031 0.4031 0.5245 0.5245
0.0161 0.5586 0.5132 0.4336 0.3627 0.3627 0.3354 0.1726 0.1793 0.2994
0.2994 0.1932 0.2097 0.2097 0.2802 0.2802 0.2318 0.2318 0.2559 0.2559
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18010705
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399552.90200049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63004204
PAW double counting = 61863.17582009 -60242.44895880
entropy T*S EENTRO = 0.00142117
eigenvalues EBANDS = -2554.97150066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12328505 eV
energy without entropy = -417.12470622 energy(sigma->0) = -417.12375877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11702
total energy-change (2. order) :-0.1477761E+00 (-0.3751635E-03)
number of electron 674.0000015 magnetization -0.5720085
augmentation part 200.1884954 magnetization -0.3171704
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.043629 electrons x Angstroem
Tr[quadrupol] -14399.965724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -0.660465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20059E+00 rms(broyden)= 0.20059E+00
rms(prec ) = 0.28719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
4.7179 4.7179 3.4493 3.4493 1.5083 1.5083 1.1065 1.1065 1.4582 1.4582
1.4239 1.0205 1.0205 0.5561 0.5561 0.7815 0.7815 0.6971 0.6971 0.0107
0.4738 0.4738 0.5109 0.4756 0.4253 0.3618 0.3618 0.3365 0.1726 0.1793
0.1972 0.1972 0.2076 0.2991 0.2991 0.2812 0.2812 0.2302 0.2302 0.2581
0.2514 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99166173
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399552.68807485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46383229
PAW double counting = 61863.58491453 -60242.86039273
entropy T*S EENTRO = 0.00196120
eigenvalues EBANDS = -2554.97674786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27106114 eV
energy without entropy = -417.27302233 energy(sigma->0) = -417.27171487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11906
total energy-change (2. order) :-0.1546670E+00 (-0.3429126E-03)
number of electron 674.0000015 magnetization -0.5245567
augmentation part 200.1807516 magnetization -0.2603193
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.031764 electrons x Angstroem
Tr[quadrupol] -14399.911324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -0.575619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14262E+00 rms(broyden)= 0.14262E+00
rms(prec ) = 0.20296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
5.5135 4.2740 4.2740 3.7292 1.4430 1.4430 1.7406 1.6054 1.6054 1.1231
1.1231 1.0138 1.0138 0.8372 0.8372 0.6795 0.6795 0.6030 0.6030 0.6098
0.0096 0.4587 0.4587 0.4989 0.4326 0.3622 0.3622 0.3454 0.1726 0.1792
0.1942 0.2030 0.2030 0.3219 0.2956 0.2956 0.2776 0.2776 0.2298 0.2298
0.2399 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07653356
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399551.32139018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28897960
PAW double counting = 61868.58997383 -60247.88347199
entropy T*S EENTRO = 0.00236669
eigenvalues EBANDS = -2556.39050423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42572817 eV
energy without entropy = -417.42809486 energy(sigma->0) = -417.42651706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11642
total energy-change (2. order) :-0.9421423E-01 (-0.2446957E-03)
number of electron 674.0000015 magnetization -0.4112005
augmentation part 200.1803969 magnetization -0.1880343
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.020637 electrons x Angstroem
Tr[quadrupol] -14400.026821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.558692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86590E-01 rms(broyden)= 0.86588E-01
rms(prec ) = 0.11947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
6.3691 4.8591 4.8591 2.8306 2.2259 1.3900 1.3900 1.5686 1.5686 1.1697
1.1697 1.0122 1.0122 0.7893 0.7893 0.8522 0.8522 0.7278 0.5747 0.5747
0.0110 0.3667 0.3667 0.5017 0.5017 0.4134 0.3724 0.3724 0.3436 0.1726
0.1790 0.1937 0.1980 0.2991 0.2991 0.2928 0.2829 0.2829 0.2157 0.2327
0.2327 0.2520 0.2520 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09347723
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399552.42668702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17837967
PAW double counting = 61870.69160713 -60250.00484512
entropy T*S EENTRO = 0.00238575
eigenvalues EBANDS = -2555.26604460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51994239 eV
energy without entropy = -417.52232814 energy(sigma->0) = -417.52073764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.5584384E-01 (-0.1740787E-03)
number of electron 674.0000015 magnetization -0.6697968
augmentation part 200.1789188 magnetization -0.4964738
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.013650 electrons x Angstroem
Tr[quadrupol] -14400.071675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.410268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47498E-01 rms(broyden)= 0.47496E-01
rms(prec ) = 0.61095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
9.1396 2.8719 1.8130 1.5856 1.5856 1.3332 1.3332 1.1550 1.1550 0.9068
0.9068 1.0437 0.7933 0.7933 0.9006 0.7503 0.7030 0.7030 0.6000 0.5759
0.0500 0.4287 0.4233 0.3698 0.3698 0.1791 0.3233 0.3048 0.3048 0.3020
0.1908 0.2095 0.2095 0.2734 0.2803 0.2227 0.2351 0.2351 0.2445 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24190896
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399553.46984805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11946362
PAW double counting = 61873.37380995 -60252.70831170
entropy T*S EENTRO = 0.00229063
eigenvalues EBANDS = -2554.34688420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57578623 eV
energy without entropy = -417.57807686 energy(sigma->0) = -417.57654978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12316
total energy-change (2. order) :-0.5848341E-01 (-0.3339498E-03)
number of electron 674.0000015 magnetization -0.6975587
augmentation part 200.1829023 magnetization -0.4998385
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.022920 electrons x Angstroem
Tr[quadrupol] -14400.462953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.757266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37941E-01 rms(broyden)= 0.37937E-01
rms(prec ) = 0.43466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
8.8095 2.3631 2.3631 1.6268 1.6268 1.4035 1.4035 1.1649 1.1649 0.9311
0.9311 0.9800 0.9800 0.8187 0.8187 0.7518 0.7276 0.7276 0.5603 0.5603
0.0505 0.4192 0.4192 0.4366 0.3646 0.3646 0.1793 0.1904 0.2088 0.2088
0.3064 0.3064 0.3014 0.2172 0.2366 0.2366 0.2363 0.2464 0.2871 0.2744
0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89490059
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399560.03033840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05732533
PAW double counting = 61873.04598359 -60252.40525944
entropy T*S EENTRO = 0.00228298
eigenvalues EBANDS = -2547.41094886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63426964 eV
energy without entropy = -417.63655262 energy(sigma->0) = -417.63503064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) :-0.1480450E-01 (-0.3839070E-04)
number of electron 674.0000015 magnetization -0.5079869
augmentation part 200.1802619 magnetization -0.2967133
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.015008 electrons x Angstroem
Tr[quadrupol] -14400.286032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.495844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36114E-01 rms(broyden)= 0.36113E-01
rms(prec ) = 0.41267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9264
9.0267 3.2887 3.2887 1.6095 1.6095 1.3517 1.3517 1.1396 1.1396 0.9258
0.9258 0.9796 0.9796 0.8604 0.8604 0.7443 0.7443 0.7423 0.0503 0.5365
0.5365 0.4731 0.4731 0.4205 0.3932 0.3760 0.3464 0.1787 0.1915 0.3093
0.3093 0.3067 0.2939 0.2105 0.2105 0.2752 0.2728 0.2193 0.2377 0.2377
0.2454 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15633145
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399556.95823767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04152258
PAW double counting = 61875.47373186 -60254.84042518
entropy T*S EENTRO = 0.00240877
eigenvalues EBANDS = -2550.73619051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64907414 eV
energy without entropy = -417.65148291 energy(sigma->0) = -417.64987706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10589
total energy-change (2. order) :-0.8213063E-02 (-0.4044446E-04)
number of electron 674.0000015 magnetization -0.4120645
augmentation part 200.1737128 magnetization -0.2403572
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.000887 electrons x Angstroem
Tr[quadrupol] -14399.967854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.029320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24813E-01 rms(broyden)= 0.24813E-01
rms(prec ) = 0.27744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
9.5590 3.1888 3.1888 1.5240 1.5240 1.1648 1.1648 1.5435 1.5435 1.1485
0.8728 0.8728 0.9713 0.9713 0.7659 0.7659 0.7380 0.6074 0.6074 0.6352
0.5834 0.5834 0.0492 0.4277 0.4277 0.3661 0.3598 0.1786 0.3179 0.3179
0.3043 0.3043 0.1913 0.2005 0.2064 0.2855 0.2741 0.2672 0.2209 0.2452
0.2362 0.2362 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68150230
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399552.37249412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03990863
PAW double counting = 61879.59093926 -60258.95757589
entropy T*S EENTRO = 0.00218074
eigenvalues EBANDS = -2555.85353268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65728721 eV
energy without entropy = -417.65946794 energy(sigma->0) = -417.65801412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10081
total energy-change (2. order) :-0.4805264E-02 (-0.1084830E-04)
number of electron 674.0000015 magnetization -0.3822209
augmentation part 200.1741534 magnetization -0.2412050
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.004237 electrons x Angstroem
Tr[quadrupol] -14399.899113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.139996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20712E-01 rms(broyden)= 0.20711E-01
rms(prec ) = 0.23021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
9.5422 3.2444 3.2444 1.1684 1.1684 1.4401 1.4401 1.5779 1.5779 1.3366
0.8050 0.8050 0.9756 0.9756 0.7193 0.7193 0.7567 0.7567 0.7376 0.5879
0.5879 0.0505 0.5349 0.5153 0.4334 0.4023 0.3631 0.3598 0.1786 0.1916
0.1979 0.2089 0.3135 0.3025 0.3025 0.3041 0.2205 0.2309 0.2410 0.2410
0.2434 0.2923 0.2751 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79217747
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399551.00449887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03218958
PAW double counting = 61878.48191845 -60257.83532172
entropy T*S EENTRO = 0.00212818
eigenvalues EBANDS = -2557.34247012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66209247 eV
energy without entropy = -417.66422065 energy(sigma->0) = -417.66280186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8742
total energy-change (2. order) :-0.6831967E-02 (-0.5046908E-05)
number of electron 674.0000015 magnetization -0.2311267
augmentation part 200.1749027 magnetization -0.1009543
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.009029 electrons x Angstroem
Tr[quadrupol] -14399.800645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.298322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18919E-01 rms(broyden)= 0.18919E-01
rms(prec ) = 0.20839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
7.8655 3.0270 3.0270 1.2132 1.2132 1.5868 1.3703 1.3703 0.8226 0.8226
0.9247 0.9247 0.8608 0.8608 0.0417 0.7529 0.7241 0.5866 0.5866 0.5773
0.5773 0.5148 0.3836 0.3659 0.1780 0.1888 0.3307 0.3307 0.3200 0.3200
0.2008 0.3004 0.2220 0.2242 0.2326 0.2326 0.2392 0.2605 0.2819 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95050196
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399549.18625488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02434670
PAW double counting = 61877.88452807 -60257.23213301
entropy T*S EENTRO = 0.00207451
eigenvalues EBANDS = -2559.32377234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66892444 eV
energy without entropy = -417.67099895 energy(sigma->0) = -417.66961594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) : 0.2053126E-03 (-0.1632237E-04)
number of electron 674.0000015 magnetization -0.2360666
augmentation part 200.1742430 magnetization -0.1452925
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.018771 electrons x Angstroem
Tr[quadrupol] -14399.624725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.620187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12251E-01 rms(broyden)= 0.12251E-01
rms(prec ) = 0.13607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
8.0188 3.0864 3.0864 1.1955 1.1955 1.5808 1.3037 1.3037 1.1105 1.1105
0.8525 0.8525 0.8672 0.8672 0.7388 0.7388 0.7588 0.0423 0.6378 0.6378
0.5144 0.5144 0.5100 0.3630 0.3551 0.3453 0.3453 0.1772 0.1883 0.1914
0.2151 0.2277 0.2329 0.2329 0.2380 0.3145 0.3025 0.3025 0.2592 0.2790
0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27235876
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399546.45390945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02823922
PAW double counting = 61878.12862076 -60257.46560625
entropy T*S EENTRO = 0.00205383
eigenvalues EBANDS = -2562.39226056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66871912 eV
energy without entropy = -417.67077295 energy(sigma->0) = -417.66940373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9847
total energy-change (2. order) :-0.2684265E-01 (-0.1073221E-04)
number of electron 674.0000015 magnetization -0.1857527
augmentation part 200.1750021 magnetization -0.1028030
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.027774 electrons x Angstroem
Tr[quadrupol] -14399.411900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.834783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11293E-01 rms(broyden)= 0.11293E-01
rms(prec ) = 0.12039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
8.0660 3.6357 2.5427 1.8795 1.2042 1.2042 1.6539 1.3921 1.3921 0.8474
0.8474 0.9816 0.8220 0.8220 0.8526 0.8299 0.8299 0.0412 0.6231 0.6231
0.5226 0.5226 0.5101 0.4357 0.3644 0.3443 0.3443 0.1765 0.1830 0.1881
0.3202 0.3202 0.2144 0.2266 0.2266 0.2404 0.2404 0.2982 0.2982 0.2584
0.2754 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48694275
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399542.52321208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99534571
PAW double counting = 61878.26664171 -60257.59988694
entropy T*S EENTRO = 0.00196715
eigenvalues EBANDS = -2566.53514463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69556177 eV
energy without entropy = -417.69752892 energy(sigma->0) = -417.69621748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.2006458E-01 (-0.1232159E-04)
number of electron 674.0000015 magnetization -0.1543103
augmentation part 200.1756809 magnetization -0.0947813
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.036317 electrons x Angstroem
Tr[quadrupol] -14399.195640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.091550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90172E-02 rms(broyden)= 0.90169E-02
rms(prec ) = 0.90991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
8.2676 4.0517 2.4338 2.4338 1.1898 1.1898 1.5936 1.5204 1.1098 0.8422
0.8422 0.9944 0.9944 0.8522 0.8522 0.8529 0.7732 0.0411 0.5454 0.5454
0.6338 0.5939 0.5939 0.5406 0.1764 0.1831 0.1881 0.3426 0.3426 0.3559
0.3559 0.3292 0.2145 0.2261 0.2261 0.2404 0.2404 0.2589 0.2688 0.2818
0.3047 0.3026 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74369317
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399538.64134908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97046276
PAW double counting = 61877.58100478 -60256.90241331
entropy T*S EENTRO = 0.00193703
eigenvalues EBANDS = -2570.68074625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71562635 eV
energy without entropy = -417.71756338 energy(sigma->0) = -417.71627203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7166
total energy-change (2. order) :-0.4308085E-02 (-0.3212692E-05)
number of electron 674.0000015 magnetization -0.0905748
augmentation part 200.1756954 magnetization -0.0421121
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.038199 electrons x Angstroem
Tr[quadrupol] -14399.127043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 1.148123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74381E-02 rms(broyden)= 0.74380E-02
rms(prec ) = 0.75156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
8.0581 4.2562 2.6960 2.6960 1.2182 1.2182 1.6385 1.3370 1.1735 1.1735
0.8466 0.8466 0.9595 0.8535 0.8535 0.8445 0.7931 0.0405 0.6759 0.6342
0.6342 0.5531 0.5531 0.5428 0.4804 0.3703 0.3519 0.3519 0.3411 0.1756
0.1834 0.1880 0.3096 0.3096 0.3007 0.2144 0.2256 0.2256 0.2428 0.2428
0.2555 0.2681 0.2851 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80026213
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399537.59925515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96596303
PAW double counting = 61877.56700255 -60256.88692484
entropy T*S EENTRO = 0.00191786
eigenvalues EBANDS = -2571.78068459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71993443 eV
energy without entropy = -417.72185230 energy(sigma->0) = -417.72057372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7301
total energy-change (2. order) :-0.2322240E-02 (-0.3373749E-05)
number of electron 674.0000015 magnetization 0.0117920
augmentation part 200.1750084 magnetization 0.0427682
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.040157 electrons x Angstroem
Tr[quadrupol] -14399.057741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.206962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51952E-02 rms(broyden)= 0.51950E-02
rms(prec ) = 0.55153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
5.7396 2.8336 2.8336 2.5449 1.5322 1.5322 1.1327 1.1327 0.9725 0.9725
0.9928 0.9928 0.8059 0.8059 0.8250 0.8250 0.7356 0.6458 0.6458 0.0394
0.5493 0.5017 0.3915 0.3854 0.1733 0.1815 0.3465 0.3262 0.3262 0.2154
0.2211 0.2231 0.2406 0.2406 0.3010 0.3010 0.2565 0.2828 0.2828 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85909703
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399536.73026517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96464673
PAW double counting = 61877.92713506 -60257.24739106
entropy T*S EENTRO = 0.00190722
eigenvalues EBANDS = -2572.70917106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72225667 eV
energy without entropy = -417.72416389 energy(sigma->0) = -417.72289241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9308
total energy-change (2. order) :-0.8807684E-03 (-0.6312677E-05)
number of electron 674.0000015 magnetization -0.0013697
augmentation part 200.1743925 magnetization 0.0030855
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.042880 electrons x Angstroem
Tr[quadrupol] -14398.977640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.288800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29207E-02 rms(broyden)= 0.29204E-02
rms(prec ) = 0.36108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
6.2479 2.7801 2.7801 2.5715 1.5872 1.4449 1.1761 1.1761 1.0499 1.0499
1.0458 1.0458 0.8804 0.8804 0.7782 0.6605 0.6605 0.6825 0.6563 0.6563
0.0391 0.5278 0.4681 0.3771 0.1732 0.1822 0.3466 0.3300 0.3300 0.2154
0.2210 0.2210 0.2262 0.2488 0.2488 0.3071 0.3071 0.2769 0.2928 0.2928
0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94092822
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.80849970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96499966
PAW double counting = 61878.60618832 -60257.92911083
entropy T*S EENTRO = 0.00185233
eigenvalues EBANDS = -2573.71128001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72313744 eV
energy without entropy = -417.72498978 energy(sigma->0) = -417.72375489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6803
total energy-change (2. order) :-0.1764146E-02 (-0.1248692E-05)
number of electron 674.0000015 magnetization -0.0119718
augmentation part 200.1744877 magnetization -0.0056805
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.042821 electrons x Angstroem
Tr[quadrupol] -14398.960311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.287024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23355E-02 rms(broyden)= 0.23353E-02
rms(prec ) = 0.29986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
6.8751 2.8778 2.8778 2.5144 1.6378 1.2932 1.2932 1.4224 1.4224 1.0770
0.9626 0.9626 0.8994 0.8994 0.7330 0.7330 0.8188 0.6932 0.6614 0.6614
0.0387 0.5465 0.4844 0.3813 0.1721 0.1815 0.3667 0.3447 0.3447 0.2097
0.2164 0.2205 0.2205 0.3285 0.2476 0.2476 0.3054 0.3054 0.2645 0.2814
0.2814 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93915199
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.52973888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96235404
PAW double counting = 61878.68476877 -60258.00976672
entropy T*S EENTRO = 0.00186152
eigenvalues EBANDS = -2573.98531687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72490159 eV
energy without entropy = -417.72676311 energy(sigma->0) = -417.72552210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7437
total energy-change (2. order) :-0.2006536E-02 (-0.2906345E-05)
number of electron 674.0000015 magnetization -0.0152851
augmentation part 200.1746747 magnetization -0.0088855
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.042022 electrons x Angstroem
Tr[quadrupol] -14398.939406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.137644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19009E-02 rms(broyden)= 0.19007E-02
rms(prec ) = 0.23073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
7.6642 3.0305 3.0305 2.5198 1.6444 1.5361 1.5361 1.2065 1.2065 0.9526
0.9526 1.0609 0.7915 0.7915 0.9221 0.8533 0.8533 0.6779 0.6779 0.6921
0.0372 0.5601 0.4943 0.4198 0.1684 0.1815 0.3716 0.3551 0.2022 0.2168
0.2168 0.2216 0.3420 0.3290 0.3069 0.3069 0.2460 0.2460 0.2535 0.3084
0.2774 0.2774 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78977395
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.33251203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95946922
PAW double counting = 61878.49584062 -60257.82191919
entropy T*S EENTRO = 0.00187456
eigenvalues EBANDS = -2574.03121983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72690812 eV
energy without entropy = -417.72878269 energy(sigma->0) = -417.72753298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7033
total energy-change (2. order) :-0.9798252E-03 (-0.1516221E-05)
number of electron 674.0000015 magnetization -0.0188978
augmentation part 200.1748280 magnetization -0.0133010
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.041585 electrons x Angstroem
Tr[quadrupol] -14398.898996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 0.505448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14059E-02 rms(broyden)= 0.14056E-02
rms(prec ) = 0.15238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
8.1827 2.8434 2.8434 2.4424 1.6944 1.6944 1.5948 1.3511 1.3511 1.0381
1.0381 0.9656 0.9656 0.9011 0.8299 0.8299 0.7353 0.7353 0.6680 0.6680
0.6316 0.0348 0.5461 0.4921 0.4024 0.1671 0.1821 0.1865 0.3599 0.3599
0.3427 0.2076 0.2161 0.2220 0.2286 0.2474 0.2474 0.3239 0.3013 0.3013
0.2639 0.2969 0.2809 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15757889
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.24708252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95860832
PAW double counting = 61878.26573263 -60257.59097456
entropy T*S EENTRO = 0.00187113
eigenvalues EBANDS = -2573.48540640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72788795 eV
energy without entropy = -417.72975908 energy(sigma->0) = -417.72851166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5976
total energy-change (2. order) :-0.5082163E-03 (-0.6772219E-06)
number of electron 674.0000015 magnetization -0.0073248
augmentation part 200.1747724 magnetization -0.0012855
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.041212 electrons x Angstroem
Tr[quadrupol] -14398.900900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 0.500914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13146E-02 rms(broyden)= 0.13143E-02
rms(prec ) = 0.13689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
7.3598 2.5235 2.5235 2.0340 2.0340 1.7489 1.4512 1.4512 1.2890 1.0974
0.8222 0.8222 0.8106 0.8106 0.6526 0.6526 0.6941 0.6941 0.0234 0.6561
0.5638 0.4694 0.3946 0.3946 0.1726 0.1839 0.3725 0.2094 0.2094 0.3507
0.3391 0.2221 0.2434 0.2434 0.2642 0.3048 0.3048 0.3017 0.2844 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15304632
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.36131250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95860511
PAW double counting = 61878.14268288 -60257.46712665
entropy T*S EENTRO = 0.00188624
eigenvalues EBANDS = -2573.36796212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72839617 eV
energy without entropy = -417.73028240 energy(sigma->0) = -417.72902491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6125
total energy-change (2. order) :-0.2861785E-03 (-0.2234558E-06)
number of electron 674.0000015 magnetization -0.0102588
augmentation part 200.1745163 magnetization -0.0068876
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.040927 electrons x Angstroem
Tr[quadrupol] -14398.961678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 1.840652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79931E-03 rms(broyden)= 0.79892E-03
rms(prec ) = 0.93864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9246
7.6227 2.7471 2.7471 2.2770 2.2770 1.6622 1.4289 1.4289 1.3583 1.0426
0.8789 0.8789 0.0300 0.8611 0.8292 0.6987 0.6987 0.5464 0.5464 0.6514
0.5895 0.5895 0.5165 0.4039 0.1730 0.1839 0.3724 0.3594 0.2058 0.2058
0.2221 0.2424 0.2424 0.3414 0.3220 0.2641 0.2997 0.2997 0.2998 0.2789
0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49278488
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.34879379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95861871
PAW double counting = 61878.29307512 -60257.61799865
entropy T*S EENTRO = 0.00187466
eigenvalues EBANDS = -2574.72002784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72868234 eV
energy without entropy = -417.73055701 energy(sigma->0) = -417.72930723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.4100624E-03 (-0.2671020E-06)
number of electron 674.0000015 magnetization -0.0088924
augmentation part 200.1745197 magnetization -0.0051302
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.040092 electrons x Angstroem
Tr[quadrupol] -14398.988477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 2.281605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86063E-03 rms(broyden)= 0.86029E-03
rms(prec ) = 0.10384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9401
7.8855 2.5988 2.5988 2.7929 2.7929 1.6484 1.4641 1.3437 1.3437 1.0995
0.9616 0.9157 0.9157 0.8023 0.7000 0.7000 0.5809 0.5809 0.0316 0.6956
0.6547 0.5580 0.4983 0.4290 0.3853 0.1722 0.1839 0.3660 0.1988 0.2072
0.3421 0.2218 0.3274 0.2374 0.2452 0.3016 0.3016 0.3024 0.2679 0.2679
0.2846 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93373992
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.45385127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95829556
PAW double counting = 61878.22895546 -60257.55377397
entropy T*S EENTRO = 0.00188100
eigenvalues EBANDS = -2575.05612369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72909241 eV
energy without entropy = -417.73097341 energy(sigma->0) = -417.72971941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4361
total energy-change (2. order) :-0.2967613E-03 (-0.2163526E-06)
number of electron 674.0000015 magnetization -0.0043825
augmentation part 200.1744726 magnetization -0.0011344
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.039619 electrons x Angstroem
Tr[quadrupol] -14398.990274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 2.254659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53418E-03 rms(broyden)= 0.53365E-03
rms(prec ) = 0.62650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9488
8.2070 2.9040 2.9040 2.5528 2.5528 1.6395 1.4851 1.3747 1.3747 1.0350
1.0350 1.0471 0.8940 0.8940 0.6110 0.6110 0.7254 0.7254 0.7481 0.0317
0.6519 0.5665 0.5084 0.4872 0.1726 0.3814 0.3711 0.3711 0.1838 0.1922
0.2117 0.2117 0.3415 0.2367 0.2450 0.3208 0.3029 0.3029 0.2999 0.2624
0.2624 0.2846 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90679524
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.56807064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95819791
PAW double counting = 61878.24236211 -60257.56734197
entropy T*S EENTRO = 0.00187829
eigenvalues EBANDS = -2574.91499467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72938917 eV
energy without entropy = -417.73126746 energy(sigma->0) = -417.73001527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3531
total energy-change (2. order) :-0.1060562E-03 (-0.8607738E-07)
number of electron 674.0000015 magnetization -0.0013506
augmentation part 200.1744502 magnetization 0.0003944
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.039531 electrons x Angstroem
Tr[quadrupol] -14398.984745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 2.131689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33870E-03 rms(broyden)= 0.33787E-03
rms(prec ) = 0.39053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9682
8.9210 3.4207 2.6352 2.2292 2.2292 2.2148 1.6408 1.4372 1.4372 1.1154
1.1154 0.9957 0.6708 0.6708 0.8218 0.8218 0.7907 0.7907 0.0330 0.7077
0.6519 0.5997 0.5281 0.5281 0.3857 0.3857 0.1715 0.1819 0.1858 0.3743
0.3608 0.3400 0.2091 0.2138 0.2408 0.2408 0.3109 0.3109 0.2971 0.2971
0.2611 0.2614 0.2843 0.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78382565
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.62372147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95817203
PAW double counting = 61878.27003807 -60257.59528400
entropy T*S EENTRO = 0.00187670
eigenvalues EBANDS = -2574.73618678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72949522 eV
energy without entropy = -417.73137193 energy(sigma->0) = -417.73012079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.1016055E-03 (-0.1007096E-06)
number of electron 674.0000015 magnetization 0.0018084
augmentation part 200.1744796 magnetization 0.0024603
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.039437 electrons x Angstroem
Tr[quadrupol] -14398.979422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 2.008971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18427E-03 rms(broyden)= 0.18275E-03
rms(prec ) = 0.21008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
7.1950 3.5435 3.2266 2.1863 1.7331 1.7331 1.5307 1.4233 1.4233 1.1784
1.0952 0.9231 0.8482 0.8129 0.7153 0.7153 0.7410 0.6797 0.6797 0.0366
0.5815 0.5089 0.4438 0.3858 0.3858 0.1717 0.1819 0.1867 0.2166 0.2179
0.3422 0.3329 0.3150 0.2454 0.3016 0.2976 0.2900 0.2588 0.2644 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66110762
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.67751180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95816821
PAW double counting = 61878.26425560 -60257.58940884
entropy T*S EENTRO = 0.00187693
eigenvalues EBANDS = -2574.55986912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72959683 eV
energy without entropy = -417.73147376 energy(sigma->0) = -417.73022247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3487
total energy-change (2. order) :-0.3134413E-04 (-0.5332072E-07)
number of electron 674.0000015 magnetization 0.0004905
augmentation part 200.1744681 magnetization 0.0002359
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.039287 electrons x Angstroem
Tr[quadrupol] -14398.976887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.884127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13302E-03 rms(broyden)= 0.13092E-03
rms(prec ) = 0.14825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
7.3501 3.5028 3.2180 2.2178 1.7793 1.7793 1.5320 1.5320 1.4927 1.1766
1.1406 0.9561 0.6990 0.6990 0.8511 0.8274 0.7744 0.7044 0.7044 0.0367
0.5818 0.5597 0.4918 0.4392 0.3815 0.3815 0.1711 0.1804 0.1870 0.2121
0.2166 0.3373 0.3328 0.2383 0.3136 0.2990 0.2896 0.2857 0.2590 0.2653
0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53626344
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.78493979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95832897
PAW double counting = 61878.28841139 -60257.61360620
entropy T*S EENTRO = 0.00187597
eigenvalues EBANDS = -2574.32774652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72962817 eV
energy without entropy = -417.73150414 energy(sigma->0) = -417.73025350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.2424901E-04 (-0.1077261E-07)
number of electron 674.0000015 magnetization 0.0001663
augmentation part 200.1744634 magnetization 0.0002642
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.039239 electrons x Angstroem
Tr[quadrupol] -14398.977976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.881814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12020E-03 rms(broyden)= 0.11788E-03
rms(prec ) = 0.13960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9695
7.4136 3.7939 3.0628 2.4800 1.7608 1.7608 1.5545 1.5545 1.3906 1.3906
1.1816 1.0005 0.8633 0.8261 0.8012 0.6951 0.6951 0.7073 0.7073 0.0365
0.6294 0.5831 0.4975 0.4475 0.3827 0.3827 0.1705 0.1768 0.1880 0.1842
0.2151 0.3555 0.3358 0.3225 0.2394 0.2506 0.2654 0.2612 0.2995 0.2791
0.2906 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53395116
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.81783479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95837417
PAW double counting = 61878.30016220 -60257.62533511
entropy T*S EENTRO = 0.00187666
eigenvalues EBANDS = -2574.29263128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72965242 eV
energy without entropy = -417.73152908 energy(sigma->0) = -417.73027798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.1821130E-04 (-0.2148855E-07)
number of electron 674.0000015 magnetization 0.0002102
augmentation part 200.1744637 magnetization 0.0003488
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.039181 electrons x Angstroem
Tr[quadrupol] -14398.980121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.879046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57779E-04 rms(broyden)= 0.52783E-04
rms(prec ) = 0.65104E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
7.6599 3.9004 3.0564 2.4638 1.8096 1.8096 1.5721 1.5721 1.4323 1.4323
1.1800 1.0410 0.8561 0.7119 0.7119 0.8163 0.7720 0.7720 0.7492 0.0386
0.6541 0.5825 0.5608 0.5292 0.4478 0.3821 0.3821 0.1679 0.1738 0.1843
0.1843 0.2158 0.3388 0.3354 0.3204 0.2402 0.2482 0.2987 0.2927 0.2883
0.2602 0.2654 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53118338
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.87704373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95845455
PAW double counting = 61878.31069576 -60257.63584641
entropy T*S EENTRO = 0.00187595
eigenvalues EBANDS = -2574.23077469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72967063 eV
energy without entropy = -417.73154658 energy(sigma->0) = -417.73029595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2623
total energy-change (2. order) :-0.1161578E-04 (-0.1670036E-07)
number of electron 674.0000015 magnetization 0.0001609
augmentation part 200.1744620 magnetization 0.0002165
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.039179 electrons x Angstroem
Tr[quadrupol] -14398.981235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.878947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45021E-04 rms(broyden)= 0.38404E-04
rms(prec ) = 0.48234E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
7.9934 3.9905 2.9071 2.9071 2.0339 1.7057 1.7057 1.4720 1.4720 1.4331
1.1960 1.1960 0.9118 0.9118 0.8194 0.8194 0.7055 0.7055 0.0407 0.7099
0.7099 0.6223 0.5837 0.5251 0.4449 0.4324 0.3810 0.3810 0.1677 0.1729
0.1820 0.1855 0.2124 0.3384 0.3329 0.3203 0.2401 0.2482 0.3008 0.2887
0.2879 0.2689 0.2644 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53108362
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.91243089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95850677
PAW double counting = 61878.31795766 -60257.64311395
entropy T*S EENTRO = 0.00187629
eigenvalues EBANDS = -2574.19534632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72968225 eV
energy without entropy = -417.73155854 energy(sigma->0) = -417.73030768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.8768111E-05 (-0.2415895E-07)
number of electron 674.0000015 magnetization 0.0001609
augmentation part 200.1744620 magnetization 0.0002165
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.039200 electrons x Angstroem
Tr[quadrupol] -14398.982750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.879943 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53208020
Ewald energy TEWEN = 349659.26115125
-Hartree energ DENC = -399535.95807043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95857898
PAW double counting = 61878.32341262 -60257.64856336
entropy T*S EENTRO = 0.00187635
eigenvalues EBANDS = -2574.15078995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72969102 eV
energy without entropy = -417.73156737 energy(sigma->0) = -417.73031647
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9099 2 -73.9091 3 -73.9116 4 -73.9053 5 -73.9026
6 -73.8877 7 -73.9056 8 -73.9023 9 -73.8897 10 -73.9031
11 -73.9057 12 -73.9051 13 -73.8889 14 -73.9026 15 -73.9028
16 -73.8840 17 -74.4265 18 -74.4193 19 -74.4299 20 -74.4168
21 -74.4248 22 -74.4174 23 -74.4209 24 -74.3932 25 -74.4244
26 -74.4282 27 -74.4164 28 -74.3982 29 -74.4388 30 -74.4332
31 -74.3937 32 -74.4342 33 -74.4122 34 -74.4047 35 -74.4243
36 -74.4124 37 -74.4084 38 -74.4146 39 -74.4146 40 -74.4080
41 -74.4084 42 -74.4182 43 -74.4145 44 -74.4132 45 -74.4107
46 -74.4176 47 -74.4124 48 -74.4047 49 -73.9516 50 -73.8810
51 -74.2209 52 -73.8890 53 -73.8821 54 -73.9051 55 -73.8787
56 -73.9204 57 -73.8838 58 -73.8849 59 -73.9009 60 -73.9140
61 -73.9145 62 -73.8968 63 -73.9215 64 -73.9137 65 -41.2676
66 -41.0204 67 -39.8700 68 -40.6919 69 -77.8059 70 -77.1738
71 -76.1634 72 -76.1825 73 -94.4967
E-fermi : -0.2396 XC(G=0): -5.1703 alpha+bet : -5.3810
Fermi energy: -0.2395883199
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0735 1.00000
2 -22.3492 1.00000
3 -21.5116 1.00000
4 -20.5587 1.00000
5 -10.3596 1.00000
6 -10.0288 1.00000
7 -9.8615 1.00000
8 -9.5848 1.00000
9 -8.4959 1.00000
10 -8.0314 1.00000
11 -8.0263 1.00000
12 -8.0238 1.00000
13 -8.0225 1.00000
14 -8.0164 1.00000
15 -8.0159 1.00000
16 -7.4580 1.00000
17 -7.3527 1.00000
18 -7.3255 1.00000
19 -7.1109 1.00000
20 -7.0915 1.00000
21 -7.0875 1.00000
22 -7.0085 1.00000
23 -6.9500 1.00000
24 -6.9458 1.00000
25 -6.9449 1.00000
26 -6.9264 1.00000
27 -6.9249 1.00000
28 -6.9238 1.00000
29 -6.9213 1.00000
30 -6.9207 1.00000
31 -6.7647 1.00000
32 -6.4884 1.00000
33 -6.4839 1.00000
34 -6.4790 1.00000
35 -6.2997 1.00000
36 -6.2563 1.00000
37 -6.1906 1.00000
38 -6.1831 1.00000
39 -6.1815 1.00000
40 -6.1812 1.00000
41 -6.1795 1.00000
42 -6.1774 1.00000
43 -6.1765 1.00000
44 -6.1760 1.00000
45 -6.1743 1.00000
46 -6.1716 1.00000
47 -6.1700 1.00000
48 -6.1684 1.00000
49 -6.1663 1.00000
50 -6.1645 1.00000
51 -6.1612 1.00000
52 -6.0790 1.00000
53 -6.0742 1.00000
54 -6.0731 1.00000
55 -6.0388 1.00000
56 -6.0266 1.00000
57 -6.0176 1.00000
58 -6.0139 1.00000
59 -6.0121 1.00000
60 -6.0091 1.00000
61 -5.8875 1.00000
62 -5.8219 1.00000
63 -5.8184 1.00000
64 -5.8161 1.00000
65 -5.8118 1.00000
66 -5.8049 1.00000
67 -5.7397 1.00000
68 -5.7000 1.00000
69 -5.6950 1.00000
70 -5.6937 1.00000
71 -5.6902 1.00000
72 -5.6895 1.00000
73 -5.6534 1.00000
74 -5.3510 1.00000
75 -5.3433 1.00000
76 -5.3399 1.00000
77 -5.3383 1.00000
78 -5.3369 1.00000
79 -5.3347 1.00000
80 -5.2674 1.00000
81 -5.2445 1.00000
82 -5.2396 1.00000
83 -5.1930 1.00000
84 -5.1832 1.00000
85 -5.1805 1.00000
86 -5.1794 1.00000
87 -5.1780 1.00000
88 -5.1597 1.00000
89 -5.1450 1.00000
90 -5.1428 1.00000
91 -5.1408 1.00000
92 -5.1375 1.00000
93 -5.1327 1.00000
94 -5.1296 1.00000
95 -4.8762 1.00000
96 -4.7423 1.00000
97 -4.7301 1.00000
98 -4.7269 1.00000
99 -4.7214 1.00000
100 -4.7177 1.00000
101 -4.7011 1.00000
102 -4.6811 1.00000
103 -4.6809 1.00000
104 -4.6777 1.00000
105 -4.6745 1.00000
106 -4.6711 1.00000
107 -4.6694 1.00000
108 -4.6672 1.00000
109 -4.6631 1.00000
110 -4.6628 1.00000
111 -4.6595 1.00000
112 -4.6520 1.00000
113 -4.6131 1.00000
114 -4.5398 1.00000
115 -4.5364 1.00000
116 -4.5328 1.00000
117 -4.5300 1.00000
118 -4.5281 1.00000
119 -4.4679 1.00000
120 -4.2803 1.00000
121 -4.2551 1.00000
122 -4.2491 1.00000
123 -4.2465 1.00000
124 -4.2398 1.00000
125 -4.2370 1.00000
126 -4.2335 1.00000
127 -4.2310 1.00000
128 -4.2270 1.00000
129 -4.1737 1.00000
130 -4.1514 1.00000
131 -4.1460 1.00000
132 -4.1311 1.00000
133 -4.0968 1.00000
134 -4.0897 1.00000
135 -4.0827 1.00000
136 -4.0808 1.00000
137 -4.0770 1.00000
138 -4.0753 1.00000
139 -4.0433 1.00000
140 -3.9411 1.00000
141 -3.9341 1.00000
142 -3.9291 1.00000
143 -3.9275 1.00000
144 -3.9251 1.00000
145 -3.9205 1.00000
146 -3.9156 1.00000
147 -3.9141 1.00000
148 -3.8995 1.00000
149 -3.8099 1.00000
150 -3.8080 1.00000
151 -3.7048 1.00000
152 -3.7006 1.00000
153 -3.6979 1.00000
154 -3.6954 1.00000
155 -3.6907 1.00000
156 -3.6755 1.00000
157 -3.6252 1.00000
158 -3.6181 1.00000
159 -3.6144 1.00000
160 -3.4715 1.00000
161 -3.4518 1.00000
162 -3.4506 1.00000
163 -3.4482 1.00000
164 -3.4470 1.00000
165 -3.4386 1.00000
166 -3.4044 1.00000
167 -3.3740 1.00000
168 -3.3546 1.00000
169 -3.3489 1.00000
170 -3.3470 1.00000
171 -3.3390 1.00000
172 -3.3322 1.00000
173 -3.3280 1.00000
174 -3.3271 1.00000
175 -3.2819 1.00000
176 -3.2800 1.00000
177 -3.2660 1.00000
178 -3.2627 1.00000
179 -3.2610 1.00000
180 -3.2569 1.00000
181 -3.2539 1.00000
182 -3.2525 1.00000
183 -3.2514 1.00000
184 -3.2505 1.00000
185 -3.2496 1.00000
186 -3.2481 1.00000
187 -3.2448 1.00000
188 -3.2443 1.00000
189 -3.2403 1.00000
190 -3.2369 1.00000
191 -3.2357 1.00000
192 -3.2337 1.00000
193 -3.2303 1.00000
194 -3.2124 1.00000
195 -3.1195 1.00000
196 -3.1168 1.00000
197 -3.1092 1.00000
198 -3.1079 1.00000
199 -3.1046 1.00000
200 -3.1014 1.00000
201 -3.0584 1.00000
202 -3.0573 1.00000
203 -3.0473 1.00000
204 -3.0399 1.00000
205 -3.0345 1.00000
206 -3.0115 1.00000
207 -2.9974 1.00000
208 -2.9611 1.00000
209 -2.9593 1.00000
210 -2.9521 1.00000
211 -2.9311 1.00000
212 -2.9299 1.00000
213 -2.9261 1.00000
214 -2.9127 1.00000
215 -2.8969 1.00000
216 -2.8733 1.00000
217 -2.8449 1.00000
218 -2.5555 1.00000
219 -2.5507 1.00000
220 -2.5459 1.00000
221 -2.5457 1.00000
222 -2.5418 1.00000
223 -2.5350 1.00000
224 -2.4718 1.00000
225 -2.4707 1.00000
226 -2.4673 1.00000
227 -2.4666 1.00000
228 -2.4660 1.00000
229 -2.4630 1.00000
230 -2.4265 1.00000
231 -2.4231 1.00000
232 -2.4180 1.00000
233 -2.3693 1.00000
234 -2.3594 1.00000
235 -2.3345 1.00000
236 -2.2823 1.00000
237 -2.2773 1.00000
238 -2.2701 1.00000
239 -2.2690 1.00000
240 -2.2670 1.00000
241 -2.2538 1.00000
242 -2.2261 1.00000
243 -2.1826 1.00000
244 -2.1783 1.00000
245 -2.1750 1.00000
246 -2.1719 1.00000
247 -2.1050 1.00000
248 -2.0659 1.00000
249 -1.9043 1.00000
250 -1.8984 1.00000
251 -1.8950 1.00000
252 -1.8746 1.00000
253 -1.8735 1.00000
254 -1.8719 1.00000
255 -1.8399 1.00000
256 -1.8243 1.00000
257 -1.8193 1.00000
258 -1.8065 1.00000
259 -1.7942 1.00000
260 -1.7907 1.00000
261 -1.7890 1.00000
262 -1.7868 1.00000
263 -1.7658 1.00000
264 -1.7618 1.00000
265 -1.7599 1.00000
266 -1.7583 1.00000
267 -1.7550 1.00000
268 -1.7519 1.00000
269 -1.6035 1.00000
270 -1.5977 1.00000
271 -1.5963 1.00000
272 -1.5823 1.00000
273 -1.5679 1.00000
274 -1.5661 1.00000
275 -1.5342 1.00000
276 -1.5282 1.00000
277 -1.5198 1.00000
278 -1.5162 1.00000
279 -1.5105 1.00000
280 -1.4889 1.00000
281 -1.4698 1.00000
282 -1.4669 1.00000
283 -1.4608 1.00000
284 -1.4574 1.00000
285 -1.4522 1.00000
286 -1.4422 1.00000
287 -1.4341 1.00000
288 -1.3160 1.00000
289 -1.3152 1.00000
290 -1.3016 1.00000
291 -1.2993 1.00000
292 -1.2952 1.00000
293 -1.2942 1.00000
294 -1.2821 1.00000
295 -1.2052 1.00000
296 -1.2014 1.00000
297 -1.1895 1.00000
298 -1.0091 1.00000
299 -1.0033 1.00000
300 -0.9792 1.00000
301 -0.8115 1.00000
302 -0.8034 1.00000
303 -0.7826 1.00000
304 -0.7779 1.00000
305 -0.7756 1.00000
306 -0.7725 1.00000
307 -0.7241 1.00000
308 -0.7211 1.00000
309 -0.6949 1.00000
310 -0.5851 1.00000
311 -0.5795 1.00000
312 -0.5756 1.00000
313 -0.5691 1.00000
314 -0.5674 1.00000
315 -0.5017 1.00000
316 -0.4697 1.00000
317 -0.4591 1.00000
318 -0.4016 1.00002
319 -0.3785 1.00030
320 -0.3766 1.00037
321 -0.3693 1.00076
322 -0.2716 0.93751
323 -0.2610 0.82765
324 -0.2181 0.17032
325 -0.2145 0.12946
326 -0.2007 0.01577
327 -0.1995 0.00948
328 -0.1984 0.00414
329 -0.1966 -0.00361
330 -0.1957 -0.00747
331 -0.1924 -0.01831
332 -0.1898 -0.02473
333 -0.1891 -0.02601
334 -0.1869 -0.02980
335 -0.1673 -0.02998
336 -0.1516 -0.01599
337 -0.1489 -0.01388
338 -0.1461 -0.01189
339 0.0033 -0.00000
340 0.0114 -0.00000
341 0.0198 -0.00000
342 0.0265 -0.00000
343 0.0304 -0.00000
344 0.0341 -0.00000
345 0.0370 -0.00000
346 0.0376 -0.00000
347 0.0531 -0.00000
348 0.0545 -0.00000
349 0.0590 -0.00000
350 0.0621 -0.00000
351 0.0647 -0.00000
352 0.0674 -0.00000
353 0.1996 -0.00000
354 0.3269 -0.00000
355 0.3307 -0.00000
356 0.3409 -0.00000
357 0.3618 -0.00000
358 0.3622 -0.00000
359 0.3665 -0.00000
360 0.4606 -0.00000
361 0.6987 -0.00000
362 0.7029 -0.00000
363 0.7533 -0.00000
364 1.6079 0.00000
365 1.8140 0.00000
366 1.8165 0.00000
367 1.8183 0.00000
368 1.8204 0.00000
369 1.8219 0.00000
370 1.8221 0.00000
371 2.0928 0.00000
372 2.0961 0.00000
373 2.1299 0.00000
374 2.1337 0.00000
375 2.1460 0.00000
376 2.1530 0.00000
377 2.1602 0.00000
378 2.1700 0.00000
379 2.3035 0.00000
380 2.3405 0.00000
381 2.3447 0.00000
382 2.3548 0.00000
383 2.3607 0.00000
384 2.3674 0.00000
385 2.4021 0.00000
386 2.4899 0.00000
387 2.4972 0.00000
388 2.5294 0.00000
389 2.8280 0.00000
390 2.8344 0.00000
391 2.8412 0.00000
392 3.4381 0.00000
393 3.4608 0.00000
394 3.4648 0.00000
395 3.4729 0.00000
396 3.4889 0.00000
397 3.5714 0.00000
398 4.1372 0.00000
399 4.2539 0.00000
400 4.3349 0.00000
401 4.4341 0.00000
402 4.4587 0.00000
403 4.5257 0.00000
404 4.7077 0.00000
405 5.0493 0.00000
406 5.2153 0.00000
407 5.2817 0.00000
408 5.2993 0.00000
409 5.3112 0.00000
410 5.3409 0.00000
411 5.3493 0.00000
412 5.3915 0.00000
413 5.4909 0.00000
414 5.5403 0.00000
415 5.6825 0.00000
416 5.7551 0.00000
417 5.8266 0.00000
418 5.8519 0.00000
419 5.8673 0.00000
420 5.9089 0.00000
421 5.9688 0.00000
422 6.0169 0.00000
423 6.1069 0.00000
424 6.2464 0.00000
425 6.3062 0.00000
426 6.3585 0.00000
427 6.3777 0.00000
428 6.4137 0.00000
429 6.4256 0.00000
430 6.5352 0.00000
431 6.6788 0.00000
432 6.7975 0.00000
433 6.8099 0.00000
434 6.8481 0.00000
435 6.8714 0.00000
436 6.9941 0.00000
437 7.0125 0.00000
438 7.0823 0.00000
439 7.1270 0.00000
440 7.1321 0.00000
441 7.1434 0.00000
442 7.1488 0.00000
443 7.2373 0.00000
444 7.2751 0.00000
445 7.3404 0.00000
446 7.4071 0.00000
447 7.4489 0.00000
448 7.4770 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0735 1.00000
2 -22.3491 1.00000
3 -21.5114 1.00000
4 -20.5586 1.00000
5 -10.3595 1.00000
6 -10.0285 1.00000
7 -9.6195 1.00000
8 -9.5832 1.00000
9 -8.9385 1.00000
10 -8.3318 1.00000
11 -8.3267 1.00000
12 -8.2560 1.00000
13 -7.6300 1.00000
14 -7.4567 1.00000
15 -7.4374 1.00000
16 -7.4063 1.00000
17 -7.3078 1.00000
18 -7.1285 1.00000
19 -7.1144 1.00000
20 -7.1031 1.00000
21 -7.0938 1.00000
22 -7.0820 1.00000
23 -6.9386 1.00000
24 -6.9208 1.00000
25 -6.8673 1.00000
26 -6.8334 1.00000
27 -6.7628 1.00000
28 -6.7587 1.00000
29 -6.7165 1.00000
30 -6.6983 1.00000
31 -6.6923 1.00000
32 -6.5884 1.00000
33 -6.5804 1.00000
34 -6.5491 1.00000
35 -6.4821 1.00000
36 -6.4782 1.00000
37 -6.4601 1.00000
38 -6.3747 1.00000
39 -6.3613 1.00000
40 -6.3582 1.00000
41 -6.3373 1.00000
42 -6.3323 1.00000
43 -6.2985 1.00000
44 -6.2572 1.00000
45 -6.2256 1.00000
46 -6.2194 1.00000
47 -6.2049 1.00000
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spin component 2
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k-point 2 : 0.3333 -0.0000 0.0000
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soft charge-density along one line, spin component 1
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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) -37.65282
E6 (eV) : -19.8937
E8 (eV) : -17.7591
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385276.07114384530.89445************ -190.51701 306.81965 135.98253
Hartree395455.50318394874.42612************ -72.44834 213.35846 175.39972
E(xc) -2991.01390 -2991.72675 -3010.64392 -0.48649 0.33921 -0.23418
Local ************************798761.29292 236.63716 -513.94426 -320.86659
n-local 310.24533 309.05976 247.10067 -0.35492 0.50898 -0.92285
augment 3336.04565 3337.42462 3449.71413 1.34526 -0.84014 0.56661
Kinetic 9854.25333 9860.90416 10171.03715 26.10725 -6.34460 10.93804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62302 -39.56127 -26.56552 -0.00030 -0.01957 -0.03350
-------------------------------------------------------------------------------------
Total -64.00218 -65.70930 3.74934 0.28262 -0.12228 0.82978
in kB -33.15677 -34.04116 1.94237 0.14641 -0.06335 0.42987
external pressure = -21.75 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.759E+00 0.363E-01 0.287E+04 -.761E+00 -.316E-01 -.287E+04 -.343E-02 -.343E-02 -.101E+01 0.719E-04 0.350E-03 0.631E-03
0.307E+00 -.825E+00 0.105E+04 -.308E+00 0.807E+00 -.105E+04 0.509E-02 0.705E-02 -.388E+00 0.202E-03 -.289E-03 0.176E-02
-.120E+01 -.210E+00 0.106E+04 0.123E+01 0.213E+00 -.105E+04 -.139E-01 -.889E-02 -.369E+00 0.458E-03 0.138E-03 0.214E-02
-.179E+01 -.139E+01 0.105E+04 0.179E+01 0.140E+01 -.105E+04 0.877E-02 -.119E-01 -.363E+00 0.203E-03 0.339E-04 0.201E-02
0.361E+01 -.949E+00 0.105E+04 -.361E+01 0.937E+00 -.105E+04 0.768E-02 0.524E-03 -.319E+00 0.220E-04 0.435E-04 0.208E-02
-.363E+00 0.217E+01 0.105E+04 0.332E+00 -.215E+01 -.105E+04 0.268E-01 -.219E-01 -.381E+00 0.538E-04 0.965E-04 0.191E-02
0.249E+01 0.347E+01 0.105E+04 -.250E+01 -.345E+01 -.105E+04 0.422E-02 -.200E-01 -.327E+00 -.589E-04 0.277E-03 0.219E-02
0.562E+00 0.106E+00 0.105E+04 -.547E+00 -.712E-01 -.105E+04 -.766E-02 -.340E-01 -.372E+00 0.900E-04 0.153E-03 0.215E-02
0.548E+00 0.770E+00 0.105E+04 -.466E+00 -.716E+00 -.105E+04 -.479E-01 -.401E-01 -.404E+00 0.302E-03 0.284E-03 0.231E-02
-.284E+01 -.415E+00 0.106E+04 0.283E+01 0.441E+00 -.106E+04 0.124E-01 -.303E-01 -.386E+00 -.731E-04 -.845E-04 0.192E-02
-.433E+00 -.344E+01 0.106E+04 0.437E+00 0.342E+01 -.106E+04 -.214E-02 0.129E-01 -.402E+00 -.147E-03 0.204E-04 0.186E-02
0.387E+00 -.151E+01 0.106E+04 -.411E+00 0.149E+01 -.106E+04 0.158E-01 0.528E-03 -.325E+00 -.409E-03 -.148E-03 0.183E-02
0.179E+01 -.216E+01 0.106E+04 -.180E+01 0.210E+01 -.105E+04 0.799E-02 0.343E-01 -.399E+00 -.258E-03 -.251E-03 0.160E-02
-.254E+01 0.157E+01 0.106E+04 0.253E+01 -.156E+01 -.106E+04 0.160E-01 -.140E-01 -.415E+00 -.442E-04 -.101E-03 0.208E-02
-.169E+00 0.170E+01 0.105E+04 0.164E+00 -.168E+01 -.105E+04 0.558E-02 -.225E-01 -.389E+00 -.331E-04 -.850E-04 0.172E-02
-.686E+00 0.310E+01 0.106E+04 0.611E+00 -.306E+01 -.106E+04 0.507E-01 -.291E-01 -.401E+00 -.200E-03 -.355E-04 0.187E-02
-.173E+00 -.829E+00 0.105E+04 0.187E+00 0.846E+00 -.105E+04 -.285E-02 -.152E-01 -.388E+00 -.111E-03 -.515E-04 0.197E-02
0.570E+00 0.127E+02 -.758E+03 -.786E+00 -.126E+02 0.758E+03 0.227E+00 -.117E+00 0.153E+00 -.399E-03 -.264E-04 0.191E-02
0.110E+02 -.134E+02 -.772E+03 -.110E+02 0.132E+02 0.772E+03 0.219E-02 0.182E+00 0.215E+00 -.252E-03 -.310E-03 0.193E-02
0.162E+02 0.830E+01 -.785E+03 -.159E+02 -.815E+01 0.785E+03 -.260E+00 -.160E+00 0.101E+00 0.145E-03 0.159E-03 0.177E-02
0.676E+01 -.545E+01 -.779E+03 -.675E+01 0.545E+01 0.779E+03 -.250E-01 -.170E-02 0.456E+00 0.263E-03 -.214E-03 0.172E-02
-.266E+01 0.141E+02 -.774E+03 0.271E+01 -.141E+02 0.774E+03 -.481E-01 -.308E-01 0.538E+00 -.933E-04 0.120E-03 0.195E-02
-.684E+00 -.285E-01 -.787E+03 0.703E+00 0.309E-01 0.787E+03 -.136E-01 0.295E-02 0.477E+00 -.602E-04 -.548E-04 0.200E-02
0.403E+01 0.121E+02 -.777E+03 -.403E+01 -.121E+02 0.776E+03 -.408E-02 -.633E-02 0.452E+00 -.130E-03 0.233E-03 0.204E-02
0.479E+01 -.528E+01 -.780E+03 -.474E+01 0.527E+01 0.780E+03 -.459E-01 0.755E-02 0.534E+00 0.574E-04 -.177E-03 0.197E-02
-.105E+02 -.698E+01 -.778E+03 0.105E+02 0.697E+01 0.778E+03 0.841E-02 0.926E-03 0.467E+00 0.205E-03 0.114E-03 0.196E-02
-.133E+02 0.847E+01 -.756E+03 0.133E+02 -.854E+01 0.755E+03 -.111E-02 0.677E-01 0.544E+00 -.874E-04 -.158E-03 0.192E-02
-.721E+01 -.127E+02 -.750E+03 0.720E+01 0.127E+02 0.750E+03 0.216E-01 -.118E-01 0.428E+00 -.214E-03 0.296E-04 0.215E-02
-.256E+01 0.374E+01 -.777E+03 0.259E+01 -.377E+01 0.777E+03 -.303E-01 0.329E-01 0.540E+00 0.338E-03 0.386E-05 0.184E-02
-.504E+01 -.788E+01 -.783E+03 0.504E+01 0.786E+01 0.783E+03 -.236E-02 0.192E-01 0.467E+00 0.212E-04 0.182E-03 0.222E-02
0.243E+01 0.211E+01 -.782E+03 -.247E+01 -.208E+01 0.782E+03 0.394E-01 -.358E-01 0.531E+00 0.136E-03 0.105E-03 0.210E-02
0.881E+00 -.133E+02 -.773E+03 -.944E+00 0.134E+02 0.773E+03 0.626E-01 -.157E-01 0.549E+00 -.185E-04 0.378E-04 0.225E-02
-.388E+01 0.416E+01 -.790E+03 0.387E+01 -.417E+01 0.790E+03 0.123E-01 0.612E-02 0.390E+00 0.882E-04 -.439E-04 0.206E-02
-.401E+02 0.208E+02 -.243E+04 0.406E+02 -.209E+02 0.243E+04 -.531E+00 0.446E-01 0.101E+01 -.256E-03 0.649E-04 0.585E-03
0.406E+01 0.792E+02 -.256E+04 -.387E+01 -.796E+02 0.256E+04 -.202E+00 0.348E+00 0.980E+00 -.194E-03 -.167E-04 0.571E-03
0.589E+02 0.181E+02 -.244E+04 -.590E+02 -.182E+02 0.244E+04 0.757E-01 0.103E+00 0.207E+01 -.446E-04 0.240E-04 0.328E-03
-.320E+02 0.526E+02 -.260E+04 0.320E+02 -.526E+02 0.260E+04 -.367E-02 0.142E-01 0.691E+00 0.171E-04 -.213E-03 0.621E-03
0.107E+02 -.832E+02 -.253E+04 -.105E+02 0.836E+02 0.253E+04 -.193E+00 -.384E+00 0.817E+00 -.816E-04 0.144E-03 0.646E-03
0.489E+01 -.211E+02 -.263E+04 -.490E+01 0.211E+02 0.263E+04 0.125E-01 0.767E-02 0.928E+00 0.179E-03 -.831E-04 0.716E-03
0.425E+02 -.480E+02 -.259E+04 -.427E+02 0.482E+02 0.259E+04 0.140E+00 -.242E+00 0.743E+00 0.170E-03 -.377E-04 0.567E-03
0.133E+01 0.119E+02 -.263E+04 -.133E+01 -.120E+02 0.263E+04 -.309E-02 0.237E-01 0.944E+00 -.192E-04 -.178E-04 0.737E-03
0.329E+02 0.414E+02 -.260E+04 -.331E+02 -.418E+02 0.260E+04 0.198E+00 0.369E+00 0.121E+01 0.833E-04 -.741E-04 0.493E-03
0.368E+02 0.657E+01 -.260E+04 -.372E+02 -.655E+01 0.260E+04 0.383E+00 -.194E-01 0.106E+01 0.282E-03 0.680E-05 0.398E-03
-.594E+01 0.163E+02 -.263E+04 0.593E+01 -.163E+02 0.263E+04 0.108E-01 -.104E-02 0.972E+00 0.929E-04 -.306E-03 0.580E-03
-.526E+02 0.982E+01 -.258E+04 0.527E+02 -.981E+01 0.258E+04 -.444E-01 -.104E-01 0.822E+00 0.201E-04 0.341E-04 0.563E-03
-.544E+01 0.322E+01 -.263E+04 0.544E+01 -.329E+01 0.263E+04 0.648E-03 0.698E-01 0.984E+00 -.145E-03 0.268E-04 0.674E-03
-.443E+02 -.559E+02 -.257E+04 0.443E+02 0.559E+02 0.257E+04 0.999E-02 0.435E-01 0.549E+00 -.105E-03 0.328E-03 0.669E-03
-.713E+00 -.310E+02 -.262E+04 0.743E+00 0.310E+02 0.262E+04 -.287E-01 0.317E-01 0.960E+00 -.148E-04 -.609E-04 0.647E-03
-.102E+02 -.204E+02 -.262E+04 0.102E+02 0.204E+02 0.262E+04 0.376E-01 0.570E-03 0.976E+00 0.131E-04 0.178E-03 0.610E-03
-.472E+02 0.911E+02 -.277E+03 0.513E+02 -.983E+02 0.276E+03 -.394E+01 0.721E+01 0.924E+00 -.282E-05 -.372E-04 -.358E-04
-.483E+02 -.662E+02 -.252E+03 0.523E+02 0.720E+02 0.248E+03 -.385E+01 -.572E+01 0.413E+01 -.647E-05 0.175E-04 -.615E-04
-.341E+02 0.181E-01 -.316E+03 0.409E+02 0.426E+00 0.318E+03 -.683E+01 -.460E+00 -.191E+01 -.395E-04 -.442E-05 -.511E-04
0.562E+02 -.769E+02 -.326E+03 -.601E+02 0.840E+02 0.328E+03 0.384E+01 -.714E+01 -.171E+01 -.154E-04 0.581E-06 -.297E-04
0.217E+01 0.257E+02 -.170E+04 -.334E+02 -.188E+02 0.172E+04 0.309E+02 -.691E+01 -.220E+02 -.113E-03 -.503E-04 -.340E-03
0.141E+03 0.647E+02 -.186E+04 -.158E+03 -.102E+03 0.186E+04 0.160E+02 0.374E+02 0.588E+01 -.122E-03 0.187E-04 -.349E-03
-.320E+03 0.276E+02 -.142E+04 0.369E+03 -.290E+02 0.141E+04 -.487E+02 0.148E+01 0.106E+02 0.212E-03 -.550E-04 0.169E-03
0.134E+03 -.239E+03 -.141E+04 -.156E+03 0.280E+03 0.143E+04 0.216E+02 -.408E+02 -.164E+02 -.114E-03 0.184E-03 0.206E-03
0.102E+03 0.178E+03 -.145E+04 -.106E+03 -.185E+03 0.146E+04 0.361E+01 0.811E+01 -.118E+01 -.210E-04 -.977E-04 0.169E-03
-----------------------------------------------------------------------------------------------
-.125E+02 0.667E+01 0.226E+02 0.142E-13 -.483E-12 0.180E-10 0.125E+02 -.667E+01 -.226E+02 -.231E-03 -.280E-04 0.798E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08769 6.40195 29.04029 -0.006326 0.006370 -0.075538
9.70211 8.80177 29.04019 -0.000881 -0.004194 -0.078918
8.31660 6.40191 29.04056 0.004891 0.007445 -0.075078
6.93036 8.80211 29.03876 -0.003141 0.004279 -0.099784
12.47319 4.00091 29.04021 0.000130 0.000205 -0.057773
11.08663 1.60026 29.03836 -0.003112 0.004471 -0.091319
9.70204 4.00111 29.03877 -0.000205 -0.003503 -0.095681
2.77221 1.60065 29.04011 -0.002978 0.006350 -0.063765
15.24554 8.80331 29.03899 -0.002460 0.005969 -0.088867
13.85956 6.40260 29.04044 -0.003563 0.001454 -0.057588
12.47396 8.80221 29.03881 0.001380 0.003998 -0.091379
5.54470 6.40241 29.04081 -0.000706 0.004000 -0.061465
8.31740 1.60033 29.03855 0.003477 0.001283 -0.092794
6.93118 4.00111 29.04067 0.000034 0.002052 -0.063967
5.54526 1.60042 29.04036 -0.002247 0.001131 -0.060531
4.15865 4.00133 29.03899 -0.005245 0.001571 -0.068939
12.47352 7.20009 2.27270 0.003738 -0.011442 0.002635
11.08886 4.80173 2.27225 0.009258 -0.005445 -0.002752
9.70227 7.20110 2.27555 0.003394 -0.004888 0.026691
2.77558 4.79860 2.27931 0.011460 -0.011938 0.051146
5.54349 0.00014 2.27232 -0.004161 -0.003471 -0.000396
4.15743 2.40363 2.27807 -0.003670 0.004408 0.043311
2.77392 0.00052 2.27169 0.007591 0.001261 -0.008260
1.39200 2.40330 2.27568 0.034301 0.013822 0.023331
8.31659 4.80208 2.27202 0.001398 -0.004678 -0.006207
6.93124 7.20129 2.27237 0.001308 -0.003665 0.002659
5.54129 4.79919 2.27732 -0.008453 -0.010354 0.029010
4.15855 7.19680 2.27433 0.000274 -0.030526 0.010609
9.70332 2.39909 2.27223 0.010594 -0.001306 0.000636
8.31726 0.00106 2.27236 0.000388 -0.002223 -0.004355
6.92658 2.40230 2.27377 -0.023946 0.008246 0.004925
0.00091 0.00121 2.27172 0.011733 0.000953 -0.012877
5.53539 3.19866 4.53616 0.010433 -0.002133 0.073847
4.16097 5.58860 4.54256 0.004879 0.011246 0.079347
2.78569 3.20207 4.54942 -0.008078 -0.007556 0.077595
12.47465 5.59698 4.52463 -0.005046 0.000837 0.075015
6.93658 0.79690 4.51822 0.002170 0.001949 0.058927
11.09268 7.99676 4.52209 0.004731 0.005083 0.057456
4.16018 0.79180 4.52206 -0.000255 -0.002542 0.072164
13.86508 7.99734 4.51754 0.002111 0.003024 0.056684
9.70377 5.59319 4.52563 -0.001675 -0.007331 0.058830
8.32241 3.18968 4.51268 -0.006002 0.001302 0.057957
6.93473 5.59977 4.51933 0.005261 -0.000274 0.067620
11.09282 3.19334 4.51796 -0.004880 -0.001897 0.063161
8.31643 7.99646 4.52365 -0.007671 0.002495 0.057158
1.38675 0.79772 4.51723 -0.001525 -0.002347 0.058878
5.54295 8.00001 4.51560 -0.000494 0.000289 0.054117
9.70475 0.79502 4.52850 0.001729 0.001146 0.049774
6.95838 3.98681 6.78358 -0.006943 -0.007499 -0.051991
5.55759 1.56587 6.81199 -0.003154 0.005589 0.008421
4.16171 3.98113 6.87591 -0.010462 0.002469 -0.022356
8.32424 1.58513 6.83217 -0.001956 -0.000815 0.004075
5.56002 6.40762 6.81152 -0.010305 -0.006084 0.011165
15.24968 8.79145 6.82511 0.001488 0.002704 -0.001964
13.85284 6.40418 6.81855 0.005018 -0.005130 0.005145
12.47981 8.78776 6.82204 -0.001955 0.001453 -0.002281
2.76779 1.56715 6.81405 0.004400 0.009056 0.011193
12.45676 3.99088 6.81797 0.006744 -0.001926 0.003546
11.09014 1.58736 6.82463 -0.003415 -0.001255 0.003705
9.70947 3.98828 6.82694 0.001371 0.002876 0.001776
9.70624 8.78256 6.82320 -0.004367 0.000781 -0.003997
8.32429 6.39084 6.83663 -0.001063 0.000049 0.012614
6.93409 8.78821 6.82149 0.001053 -0.001789 -0.004651
11.08814 6.39089 6.82578 -0.001166 -0.001436 -0.004341
7.21577 3.37653 9.61797 0.149480 0.044556 -0.197268
7.22185 4.90415 9.22334 0.184051 0.027611 -0.255090
5.17068 4.13663 9.38871 -0.044904 -0.013752 -0.153266
3.77706 4.89460 9.32474 -0.076771 0.024995 0.020542
6.73505 4.22099 9.73795 -0.383461 -0.082403 -0.385935
4.20595 4.04108 9.11867 -0.243919 -0.014501 0.025386
8.46641 4.49363 11.73920 0.527956 0.147827 0.205068
6.44396 5.74544 12.50884 0.275626 -0.365378 -0.411552
7.05400 4.50221 12.04343 -0.393291 0.247081 1.226806
-----------------------------------------------------------------------------------
total drift: -0.000466 0.000202 -0.000001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3825125185 eV
energy without entropy= -455.3843888700 energy(sigma->0) = -455.38313797
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.203 7.794
2 0.376 0.215 7.203 7.794
3 0.376 0.215 7.203 7.794
4 0.376 0.215 7.203 7.794
5 0.375 0.215 7.203 7.793
6 0.376 0.214 7.205 7.795
7 0.375 0.215 7.203 7.794
8 0.375 0.215 7.203 7.793
9 0.375 0.215 7.205 7.795
10 0.375 0.215 7.203 7.793
11 0.375 0.215 7.203 7.794
12 0.375 0.215 7.203 7.793
13 0.375 0.215 7.205 7.795
14 0.375 0.215 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.214 7.203 7.794
17 0.366 0.275 7.198 7.839
18 0.366 0.275 7.199 7.840
19 0.366 0.275 7.198 7.839
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.840
22 0.366 0.275 7.198 7.839
23 0.366 0.275 7.199 7.840
24 0.365 0.274 7.202 7.841
25 0.366 0.275 7.198 7.840
26 0.367 0.275 7.198 7.840
27 0.366 0.275 7.198 7.839
28 0.365 0.274 7.201 7.841
29 0.367 0.276 7.196 7.838
30 0.366 0.275 7.197 7.838
31 0.365 0.274 7.202 7.842
32 0.366 0.275 7.197 7.839
33 0.366 0.275 7.197 7.838
34 0.366 0.274 7.197 7.836
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.838
37 0.366 0.274 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.199 7.838
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.839
49 0.377 0.223 7.215 7.816
50 0.375 0.214 7.210 7.799
51 0.355 0.239 7.167 7.761
52 0.376 0.216 7.204 7.796
53 0.375 0.215 7.212 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.797
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.793
62 0.377 0.217 7.204 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.216 7.200 7.792
65 1.155 0.616 0.351 2.123
66 1.145 0.629 0.347 2.121
67 1.138 0.736 0.338 2.211
68 1.170 0.624 0.350 2.145
69 0.147 0.645 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.626 0.000 0.780
72 0.155 0.621 0.000 0.777
73 0.523 0.694 0.112 1.328
--------------------------------------------------
tot 29.45 21.52 462.34 513.32
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): 8604.784
User time (sec): 6946.881
System time (sec): 1657.904
Elapsed time (sec): 8608.204
Maximum memory used (kb): 212392.
Average memory used (kb): N/A
Minor page faults: 185723
Major page faults: 0
Voluntary context switches: 3897