./iterations/neb1_max1_image01_iter10_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 2024.09.25 05:40:26
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 0.666 0.666 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 0.416 0.916 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.79
4 0.166 0.916 1.000- 12 2.77 8 2.77 6 2.77 2 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.79
5 0.916 0.416 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.79
20 2.79
6 0.916 0.166 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 32 2.79 29 2.79
24 2.80
7 0.666 0.416 1.000- 6 2.77 5 2.77 14 2.77 13 2.77 1 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.166 0.166 1.000- 16 2.77 5 2.77 4 2.77 15 2.77 6 2.77 2 2.77 23 2.78 24 2.79
22 2.79
9 0.916 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79
28 2.79
10 0.916 0.666 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 5 2.77 16 2.77 28 2.79 17 2.79
20 2.79
11 0.666 0.916 1.000- 10 2.77 15 2.77 9 2.77 13 2.77 1 2.77 2 2.77 30 2.79 21 2.79
17 2.79
12 0.166 0.666 1.000- 4 2.77 10 2.77 3 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.79
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.79
14 0.416 0.416 1.000- 7 2.77 15 2.77 13 2.77 3 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.79
15 0.416 0.166 1.000- 11 2.77 2 2.77 14 2.77 8 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.79
16 0.166 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79
22 2.79
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 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 2.78 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 17 2.77 21 2.77 26 2.77 18 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 1.000 0.499 0.079- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.79 8 2.79 15 2.79
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.79 4 2.79
24 1.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.79 5 2.79 35 2.79 6 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 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 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.79 12 2.79 4 2.79
27 0.249 0.500 0.078- 43 2.76 20 2.77 22 2.77 31 2.77 28 2.77 34 2.77 33 2.77 25 2.77
26 2.77 16 2.79 14 2.79 12 2.79
28 1.000 0.749 0.078- 47 2.76 40 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.78
34 2.78 10 2.79 12 2.79 9 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 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 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.77 13 2.79 9 2.79 11 2.79
31 0.499 0.250 0.078- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.79 13 2.79
32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.78 6 2.79 4 2.79 9 2.79
33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 39 2.77 27 2.77 31 2.78 37 2.78
43 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 22 2.78 44 2.78 20 2.78 46 2.78
58 2.79 24 2.79 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.333 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 46 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.582 0.156- 18 2.76 25 2.77 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.81 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.332 0.156- 24 2.75 29 2.76 46 2.76 18 2.76 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 23 2.76 32 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 32 2.76 26 2.76 48 2.77 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.81 63 2.81
48 0.833 0.083 0.156- 42 2.76 47 2.77 32 2.77 30 2.77 37 2.77 40 2.77 46 2.77 29 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.419 0.415 0.233- 66 2.64 60 2.76 42 2.76 52 2.76 33 2.77 62 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 39 2.79 51 2.79 49 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.64 67 2.71 57 2.79 58 2.79 50 2.79 55 2.79 49 2.80 53 2.80
35 2.81 33 2.83 34 2.84
52 0.668 0.165 0.235- 54 2.76 49 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.79 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 51 2.79 36 2.79 53 2.79
40 2.80
56 0.667 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.80
58 2.80
58 0.915 0.415 0.235- 60 2.75 64 2.76 59 2.76 51 2.79 35 2.79 55 2.79 44 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81
43 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 54 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.665 0.235- 58 2.76 61 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.482 0.354 0.329- 69 0.98 66 1.56 67 2.25
66 0.401 0.513 0.317- 69 0.99 65 1.56 67 2.23 49 2.64
67 0.252 0.435 0.323- 70 1.00 68 1.59 66 2.23 65 2.25 51 2.71
68 0.086 0.520 0.321- 70 0.98 67 1.59 51 2.64
69 0.394 0.441 0.335- 65 0.98 66 0.99
70 0.167 0.428 0.314- 68 0.98 67 1.00
71 0.538 0.464 0.404-
72 0.286 0.594 0.428-
73 0.406 0.466 0.412-
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666189690 0.666438820 0.999730370
0.416268040 0.916361270 0.999712210
0.416263690 0.666447510 0.999722460
0.166221050 0.916442090 0.999647130
0.916232710 0.416375890 0.999794010
0.916180250 0.166398200 0.999685700
0.666272640 0.416371400 0.999670010
0.166220840 0.166425690 0.999803060
0.916153130 0.916521760 0.999656690
0.916173960 0.666458490 0.999749350
0.666238180 0.916407900 0.999671910
0.166205240 0.666467640 0.999721280
0.666355150 0.166339310 0.999679100
0.416297910 0.416365850 0.999721330
0.416287960 0.166347790 0.999779240
0.166221940 0.416379660 0.999764340
0.749644010 0.749572920 0.078269710
0.749673600 0.499740750 0.078266960
0.499657680 0.749657190 0.078343930
0.999933350 0.499496110 0.078519420
0.499553870 0.999656040 0.078271570
0.249435620 0.249968270 0.078530720
0.249711040 0.999739770 0.078239080
0.999953690 0.249969180 0.078438470
0.499635590 0.499742030 0.078195960
0.249660740 0.749734070 0.078200870
0.249482710 0.499560820 0.078369360
0.999752620 0.749374580 0.078257030
0.749789050 0.249601380 0.078253370
0.749616250 0.999789870 0.078246010
0.499268390 0.249812000 0.078290420
0.999559450 0.999874330 0.078196350
0.332130560 0.332875590 0.156299260
0.083682030 0.581947180 0.156440470
0.084069730 0.333299520 0.156936370
0.833178360 0.582614140 0.155917080
0.583567700 0.082743120 0.155690710
0.583575830 0.832564590 0.155806940
0.333462630 0.082174780 0.155865800
0.833547800 0.832745370 0.155605470
0.583523280 0.582214450 0.155890960
0.584081460 0.331894940 0.155416540
0.333363960 0.583072730 0.155581220
0.833832440 0.332281460 0.155687710
0.333162170 0.832643990 0.155805600
0.083076100 0.082895420 0.155676460
0.082763500 0.833129480 0.155470410
0.833430800 0.082592320 0.155990220
0.419111280 0.415052460 0.233376760
0.418914280 0.163015780 0.234738460
0.166846210 0.414800380 0.237071740
0.667628290 0.164900880 0.235345180
0.167064360 0.667453990 0.234446200
0.917001090 0.915552430 0.235084080
0.915186690 0.667016920 0.234843770
0.667338010 0.915129510 0.235026050
0.167398510 0.163144040 0.234916800
0.915064620 0.415488390 0.235004770
0.917038910 0.165151180 0.235135360
0.667502630 0.415193400 0.235135260
0.417484270 0.914599520 0.235080670
0.417457430 0.665536010 0.235398830
0.167184750 0.915207210 0.234966850
0.666695270 0.665452530 0.235160430
0.482061580 0.354199510 0.328525460
0.400626970 0.513467850 0.317240240
0.251556650 0.434973730 0.322757240
0.086440180 0.519674080 0.320530750
0.394076890 0.440569260 0.334826070
0.167412960 0.427846300 0.314453590
0.538093710 0.463825330 0.404231010
0.286356440 0.593910800 0.427658800
0.406063800 0.465630260 0.412348400
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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 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)
0.66618969 0.66643882 0.99973037
0.41626804 0.91636127 0.99971221
0.41626369 0.66644751 0.99972246
0.16622105 0.91644209 0.99964713
0.91623271 0.41637589 0.99979401
0.91618025 0.16639820 0.99968570
0.66627264 0.41637140 0.99967001
0.16622084 0.16642569 0.99980306
0.91615313 0.91652176 0.99965669
0.91617396 0.66645849 0.99974935
0.66623818 0.91640790 0.99967191
0.16620524 0.66646764 0.99972128
0.66635515 0.16633931 0.99967910
0.41629791 0.41636585 0.99972133
0.41628796 0.16634779 0.99977924
0.16622194 0.41637966 0.99976434
0.74964401 0.74957292 0.07826971
0.74967360 0.49974075 0.07826696
0.49965768 0.74965719 0.07834393
0.99993335 0.49949611 0.07851942
0.49955387 0.99965604 0.07827157
0.24943562 0.24996827 0.07853072
0.24971104 0.99973977 0.07823908
0.99995369 0.24996918 0.07843847
0.49963559 0.49974203 0.07819596
0.24966074 0.74973407 0.07820087
0.24948271 0.49956082 0.07836936
0.99975262 0.74937458 0.07825703
0.74978905 0.24960138 0.07825337
0.74961625 0.99978987 0.07824601
0.49926839 0.24981200 0.07829042
0.99955945 0.99987433 0.07819635
0.33213056 0.33287559 0.15629926
0.08368203 0.58194718 0.15644047
0.08406973 0.33329952 0.15693637
0.83317836 0.58261414 0.15591708
0.58356770 0.08274312 0.15569071
0.58357583 0.83256459 0.15580694
0.33346263 0.08217478 0.15586580
0.83354780 0.83274537 0.15560547
0.58352328 0.58221445 0.15589096
0.58408146 0.33189494 0.15541654
0.33336396 0.58307273 0.15558122
0.83383244 0.33228146 0.15568771
0.33316217 0.83264399 0.15580560
0.08307610 0.08289542 0.15567646
0.08276350 0.83312948 0.15547041
0.83343080 0.08259232 0.15599022
0.41911128 0.41505246 0.23337676
0.41891428 0.16301578 0.23473846
0.16684621 0.41480038 0.23707174
0.66762829 0.16490088 0.23534518
0.16706436 0.66745399 0.23444620
0.91700109 0.91555243 0.23508408
0.91518669 0.66701692 0.23484377
0.66733801 0.91512951 0.23502605
0.16739851 0.16314404 0.23491680
0.91506462 0.41548839 0.23500477
0.91703891 0.16515118 0.23513536
0.66750263 0.41519340 0.23513526
0.41748427 0.91459952 0.23508067
0.41745743 0.66553601 0.23539883
0.16718475 0.91520721 0.23496685
0.66669527 0.66545253 0.23516043
0.48206158 0.35419951 0.32852546
0.40062697 0.51346785 0.31724024
0.25155665 0.43497373 0.32275724
0.08644018 0.51967408 0.32053075
0.39407689 0.44056926 0.33482607
0.16741296 0.42784630 0.31445359
0.53809371 0.46382533 0.40423101
0.28635644 0.59391080 0.42765880
0.40606380 0.46563026 0.41234840
position of ions in cartesian coordinates (Angst):
11.08034868 6.39883700 29.04457672
9.69492494 8.79847665 29.04404913
8.30949230 6.39892043 29.04434691
6.92312701 8.79925264 29.04215840
12.46633928 3.99784852 29.04642561
11.08001885 1.59767848 29.04327895
9.69503211 3.99780541 29.04282312
2.76544630 1.59794242 29.04668854
15.23799059 8.80001760 29.04243614
13.85200831 6.39902586 29.04512813
12.46657737 8.79892437 29.04287831
5.53723087 6.39911371 29.04431263
8.30990651 1.59711304 29.04308720
6.92355652 3.99775212 29.04431408
5.53748361 1.59719446 29.04599651
4.15106582 3.99788472 29.04556363
12.46644810 7.19705213 2.27392371
11.08184403 4.79827931 2.27384382
9.69534181 7.19786125 2.27607998
13.85509268 4.79593039 2.28117839
11.08004700 9.59823447 2.27397775
4.15115435 2.40007960 2.28150668
8.31052869 9.59903840 2.27303384
12.47207814 2.40008833 2.27882660
8.30970472 4.79829160 2.27178110
6.92407694 7.19859942 2.27192375
5.53528025 4.79655170 2.27681879
15.23827774 7.19514776 2.27355533
9.69648893 2.39655689 2.27344900
13.85320546 9.59951944 2.27323517
6.92015900 2.39857916 2.27452539
16.62476891 9.60033038 2.27179243
5.52757746 3.19611730 4.54087020
4.15376936 5.58758739 4.54497269
2.77970189 3.20018768 4.55937978
12.46705743 5.59399123 4.52976695
6.92863904 0.79446113 4.52319036
11.08532697 7.99389972 4.52656712
4.15259859 0.78900419 4.52827715
13.85774333 7.99563549 4.52071393
9.69694088 5.59015359 4.52900810
8.31549569 3.18670155 4.51522506
6.92820736 5.59839440 4.52000941
11.08660247 3.19041274 4.52310320
8.30945593 7.99466209 4.52652819
1.38058302 0.79592344 4.52277636
5.53600222 7.99932354 4.51679011
9.69801028 0.79301322 4.53189185
6.94746736 3.98514156 6.78015734
5.54813052 1.56520204 6.81971801
4.14923238 3.98272120 6.88750542
8.31604782 1.58330190 6.83734469
5.55222363 6.40858419 6.81122715
15.24201840 8.79071054 6.82975910
13.84415817 6.40438764 6.82277752
12.47168438 8.78664986 6.82807319
2.76031135 1.56643354 6.82489922
12.44846898 3.98932715 6.82745496
11.08262594 1.58570517 6.83124891
9.70213870 3.98649480 6.83124601
9.69864299 8.78156114 6.82966004
8.31767432 6.39016863 6.83890335
6.92696596 8.78739590 6.82635329
11.08048654 6.38936710 6.83197726
7.30805576 3.40085970 9.54445640
7.28809446 4.93008057 9.21659356
5.20023851 4.17641637 9.37687571
3.83914088 4.98966991 9.31219081
6.81136469 4.23014206 9.72750430
4.22783529 4.10798208 9.13563466
8.53698362 4.45343607 11.74388509
6.46711999 5.70245653 12.42451885
7.08318676 4.47076617 11.97971483
--------------------------------------------------------------------------------------------------------
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 4749 (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) : 0.4217827E+04 (-0.2538326E+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 258,
dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem
Tr[quadrupol] -14400.464639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009259 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64292908
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -400300.57539445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88432689
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00226487
eigenvalues EBANDS = 2459.47305951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.82707541 eV
energy without entropy = 4217.82934027 energy(sigma->0) = 4217.82783036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4323688E+04 (-0.3923265E+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 258,
dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem
Tr[quadrupol] -14400.464639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009259 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64292908
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -400300.57539445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88432689
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00281049
eigenvalues EBANDS = -1864.22018213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.86109088 eV
energy without entropy = -105.86390137 energy(sigma->0) = -105.86202771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3209492E+03 (-0.3003555E+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 258,
dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem
Tr[quadrupol] -14400.464639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009259 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64292908
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -400300.57539445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88432689
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01463196
eigenvalues EBANDS = -2185.18119074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.81027801 eV
energy without entropy = -426.82490997 energy(sigma->0) = -426.81515533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8521726E+01 (-0.8415643E+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 258,
dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem
Tr[quadrupol] -14400.464639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009259 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64292908
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -400300.57539445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88432689
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01523284
eigenvalues EBANDS = -2193.70351765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.33200405 eV
energy without entropy = -435.34723689 energy(sigma->0) = -435.33708166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2785416E+00 (-0.2778528E+00)
number of electron 674.0000013 magnetization 69.8817811
augmentation part 188.3591109 magnetization 53.6080465
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem
Tr[quadrupol] -14400.464639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10006E+02 rms(broyden)= 0.10005E+02
rms(prec ) = 0.10080E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64292908
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -400300.57539445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88432689
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01525758
eigenvalues EBANDS = -2193.98208397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.61054563 eV
energy without entropy = -435.62580320 energy(sigma->0) = -435.61563149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4667643E+02 (-0.1072405E+02)
number of electron 674.0000013 magnetization 67.2381590
augmentation part 199.6896469 magnetization 50.6789565
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.867486 electrons x Angstroem
Tr[quadrupol] -14386.652329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022015 eV
added-field ion interaction 28.586008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73540E+01 rms(broyden)= 0.73532E+01
rms(prec ) = 0.79015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8659
0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.21618031
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399442.58681708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.89112212
PAW double counting = 52112.32117593 -50404.43225353
entropy T*S EENTRO = 0.01719767
eigenvalues EBANDS = -2948.91321451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93411357 eV
energy without entropy = -388.95131124 energy(sigma->0) = -388.93984613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11422
total energy-change (2. order) :-0.4261380E+03 (-0.4476108E+02)
number of electron 674.0000012 magnetization 65.7425643
augmentation part 181.0994191 magnetization 46.0298292
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -6.858185 electrons x Angstroem
Tr[quadrupol] -14393.877542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.376010 eV
added-field ion interaction -430.618252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14861E+02 rms(broyden)= 0.14860E+02
rms(prec ) = 0.20114E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5900
1.0287 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 921.65792526
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -400378.07949518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.62845557
PAW double counting = 55879.50661246 -54202.77935619
entropy T*S EENTRO = 0.00842766
eigenvalues EBANDS = -1938.56721946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -815.07215434 eV
energy without entropy = -815.08058201 energy(sigma->0) = -815.07496357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10006
total energy-change (2. order) : 0.3192481E+03 (-0.1179476E+02)
number of electron 674.0000013 magnetization 62.7656775
augmentation part 195.7196967 magnetization 50.8400967
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 2.193215 electrons x Angstroem
Tr[quadrupol] -14406.182952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.140723 eV
added-field ion interaction 111.534754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90109E+01 rms(broyden)= 0.90105E+01
rms(prec ) = 0.10203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
1.3958 0.3422 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.04621843
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -400089.28203769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.22823791
PAW double counting = 57769.54076293 -56116.87193181
entropy T*S EENTRO = -0.00895466
eigenvalues EBANDS = -2427.02882803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.82403739 eV
energy without entropy = -495.81508273 energy(sigma->0) = -495.82105250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.8954263E+02 (-0.6972889E+01)
number of electron 674.0000013 magnetization 60.2333715
augmentation part 200.6422224 magnetization 47.9790377
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.152343 electrons x Angstroem
Tr[quadrupol] -14380.782705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000679 eV
added-field ion interaction -7.747299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54102E+01 rms(broyden)= 0.54099E+01
rms(prec ) = 0.70701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7129
1.7565 0.5910 0.3845 0.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.90420992
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399421.38181579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.61806351
PAW double counting = 60700.90699190 -59080.25390647
entropy T*S EENTRO = -0.01656944
eigenvalues EBANDS = -2859.61087866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.28140949 eV
energy without entropy = -406.26484005 energy(sigma->0) = -406.27588634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) : 0.1453608E+02 (-0.4082941E+01)
number of electron 674.0000013 magnetization 58.6753541
augmentation part 200.3407364 magnetization 43.4846061
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.986051 electrons x Angstroem
Tr[quadrupol] -14402.670965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.115394 eV
added-field ion interaction -65.445786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43766E+01 rms(broyden)= 0.43765E+01
rms(prec ) = 0.60640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6819
1.9096 0.5565 0.4102 0.4102 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.09100736
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399938.67483569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49909792
PAW double counting = 61457.96527969 -59832.69722065
entropy T*S EENTRO = -0.00561203
eigenvalues EBANDS = -2276.47554116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.74532903 eV
energy without entropy = -391.73971700 energy(sigma->0) = -391.74345836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.1114689E+02 (-0.1991142E+01)
number of electron 674.0000014 magnetization 56.8808851
augmentation part 200.3407661 magnetization 40.1838227
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.646586 electrons x Angstroem
Tr[quadrupol] -14413.966996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012231 eV
added-field ion interaction -27.094275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38314E+01 rms(broyden)= 0.38308E+01
rms(prec ) = 0.48125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
2.1769 0.6496 0.4284 0.4284 0.1242 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.54568223
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -400164.02696836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.52202346
PAW double counting = 61944.86898417 -60321.16063665
entropy T*S EENTRO = -0.01046536
eigenvalues EBANDS = -2078.88955329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.59843827 eV
energy without entropy = -380.58797291 energy(sigma->0) = -380.59494982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9997
total energy-change (2. order) : 0.4221886E+01 (-0.6625498E+00)
number of electron 674.0000014 magnetization 55.9028591
augmentation part 200.5520647 magnetization 40.3850109
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.176784 electrons x Angstroem
Tr[quadrupol] -14406.795640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000914 eV
added-field ion interaction 7.407872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26022E+01 rms(broyden)= 0.26020E+01
rms(prec ) = 0.32328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6532
2.0661 0.6530 0.6530 0.4145 0.4145 0.1237 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.05914489
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -400003.05727834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.44361867
PAW double counting = 62673.90123662 -61058.63568141
entropy T*S EENTRO = -0.00582911
eigenvalues EBANDS = -2258.63425935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.37655250 eV
energy without entropy = -376.37072339 energy(sigma->0) = -376.37460946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.1805443E+01 (-0.3030032E+00)
number of electron 674.0000013 magnetization 55.1903626
augmentation part 200.9542852 magnetization 39.2461080
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.499138 electrons x Angstroem
Tr[quadrupol] -14400.494448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007289 eV
added-field ion interaction 17.937209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21054E+01 rms(broyden)= 0.21053E+01
rms(prec ) = 0.26385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
2.0608 0.6537 0.6537 0.4402 0.4402 0.1238 0.2892 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.58210813
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399856.41612166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.82284209
PAW double counting = 62326.24559559 -60708.30900276
entropy T*S EENTRO = -0.00383878
eigenvalues EBANDS = -2417.04518738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.57110923 eV
energy without entropy = -374.56727045 energy(sigma->0) = -374.56982964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.1654189E-02 (-0.1232260E+00)
number of electron 674.0000014 magnetization 53.6177612
augmentation part 201.0214337 magnetization 37.8274662
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.593488 electrons x Angstroem
Tr[quadrupol] -14396.373323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010304 eV
added-field ion interaction 19.557029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12921E+01 rms(broyden)= 0.12921E+01
rms(prec ) = 0.14431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
2.1007 0.8207 0.8207 0.5257 0.4066 0.4066 0.1238 0.2510 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.19891163
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399774.61958436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.66908964
PAW double counting = 62282.25327346 -60664.03179539
entropy T*S EENTRO = -0.01105065
eigenvalues EBANDS = -2498.58079491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.56945505 eV
energy without entropy = -374.55840439 energy(sigma->0) = -374.56577149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.4790928E+01 (-0.1178978E+00)
number of electron 674.0000013 magnetization 51.2001224
augmentation part 201.1081873 magnetization 35.3942444
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.764248 electrons x Angstroem
Tr[quadrupol] -14391.837241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017087 eV
added-field ion interaction 43.425881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13267E+01 rms(broyden)= 0.13266E+01
rms(prec ) = 0.15232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
2.0435 0.9012 0.9012 0.6036 0.6036 0.3784 0.3784 0.1238 0.2446 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.06098118
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399686.80899799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.95362531
PAW double counting = 62405.73806090 -60788.73061802
entropy T*S EENTRO = -0.00733267
eigenvalues EBANDS = -2610.11859745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.36038321 eV
energy without entropy = -379.35305053 energy(sigma->0) = -379.35793898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10722
total energy-change (2. order) :-0.5180538E+01 (-0.1490837E+00)
number of electron 674.0000013 magnetization 48.9671628
augmentation part 200.6585107 magnetization 33.6088032
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.772552 electrons x Angstroem
Tr[quadrupol] -14392.719413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017461 eV
added-field ion interaction 55.422744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12935E+01 rms(broyden)= 0.12935E+01
rms(prec ) = 0.15449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6621
1.5710 1.5710 0.8032 0.8032 0.8555 0.3905 0.3905 0.1238 0.3284 0.2494
0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.05747080
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399725.15903368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.05846050
PAW double counting = 62398.03228062 -60779.19025999
entropy T*S EENTRO = -0.01750197
eigenvalues EBANDS = -2587.87483322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.54092141 eV
energy without entropy = -384.52341944 energy(sigma->0) = -384.53508742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.3892862E+01 (-0.1510994E+00)
number of electron 674.0000013 magnetization 46.8759116
augmentation part 200.2280196 magnetization 31.7607718
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.678509 electrons x Angstroem
Tr[quadrupol] -14394.654761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013468 eV
added-field ion interaction 36.529644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83306E+00 rms(broyden)= 0.83303E+00
rms(prec ) = 0.88958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6764
1.8642 1.8642 0.7256 0.7256 0.7688 0.6232 0.3734 0.3734 0.1238 0.2489
0.2332 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.16836357
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399795.68758109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.30266105
PAW double counting = 62264.24760243 -60642.66330363
entropy T*S EENTRO = -0.00096300
eigenvalues EBANDS = -2502.35305787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.43378300 eV
energy without entropy = -388.43282000 energy(sigma->0) = -388.43346200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10341
total energy-change (2. order) :-0.3163377E+01 (-0.6388347E-01)
number of electron 674.0000013 magnetization 44.4773816
augmentation part 200.2155814 magnetization 29.8558733
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.737351 electrons x Angstroem
Tr[quadrupol] -14394.784506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015906 eV
added-field ion interaction 50.697482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62603E+00 rms(broyden)= 0.62602E+00
rms(prec ) = 0.65330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
1.9784 1.9784 0.9173 0.6777 0.6777 0.7443 0.3982 0.3982 0.3912 0.1238
0.2533 0.2396 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.33376395
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399791.22284973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.03072330
PAW double counting = 62238.76645651 -60617.10280535
entropy T*S EENTRO = -0.00615059
eigenvalues EBANDS = -2521.94879363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.59716001 eV
energy without entropy = -391.59100942 energy(sigma->0) = -391.59510982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) :-0.3121110E+01 (-0.6718590E-01)
number of electron 674.0000013 magnetization 41.4981039
augmentation part 200.3590755 magnetization 27.7673697
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.864676 electrons x Angstroem
Tr[quadrupol] -14392.998245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021873 eV
added-field ion interaction 62.031712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70097E+00 rms(broyden)= 0.70097E+00
rms(prec ) = 0.79624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7180
2.1292 2.1292 0.9309 0.9309 0.7630 0.7630 0.5187 0.3886 0.3886 0.1238
0.3021 0.2539 0.2369 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.66202622
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399742.66234579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.89130945
PAW double counting = 62217.18749480 -60596.23871387
entropy T*S EENTRO = -0.00992315
eigenvalues EBANDS = -2582.10061301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.71826982 eV
energy without entropy = -394.70834667 energy(sigma->0) = -394.71496210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11522
total energy-change (2. order) :-0.3043049E+01 (-0.9193951E-01)
number of electron 674.0000013 magnetization 39.3325113
augmentation part 200.4841153 magnetization 26.8168029
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.971500 electrons x Angstroem
Tr[quadrupol] -14391.475038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027611 eV
added-field ion interaction 66.796638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85625E+00 rms(broyden)= 0.85624E+00
rms(prec ) = 0.10137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
2.2191 2.2191 0.9853 0.9853 0.7837 0.7837 0.4639 0.3833 0.3833 0.1238
0.3248 0.3248 0.2391 0.2269 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.42121387
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399704.43407733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.08168489
PAW double counting = 62142.40353059 -60521.55190170
entropy T*S EENTRO = -0.00900740
eigenvalues EBANDS = -2626.22525728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.76131882 eV
energy without entropy = -397.75231142 energy(sigma->0) = -397.75831635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11042
total energy-change (2. order) :-0.1571111E+01 (-0.4494878E-01)
number of electron 674.0000013 magnetization 36.1153331
augmentation part 200.4827201 magnetization 24.3366119
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.000631 electrons x Angstroem
Tr[quadrupol] -14391.185846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029292 eV
added-field ion interaction 68.799620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85850E+00 rms(broyden)= 0.85850E+00
rms(prec ) = 0.10378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7569
2.4462 2.4462 1.2195 1.2195 0.6907 0.6907 0.6333 0.6333 0.3843 0.3843
0.3502 0.1238 0.2439 0.2439 0.1928 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.42251509
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399695.58882212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.22858607
PAW double counting = 62086.87501920 -60465.80410653
entropy T*S EENTRO = -0.01117242
eigenvalues EBANDS = -2638.00694468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.33242986 eV
energy without entropy = -399.32125744 energy(sigma->0) = -399.32870572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11890
total energy-change (2. order) :-0.2888646E+01 (-0.8480848E-01)
number of electron 674.0000013 magnetization 29.9719741
augmentation part 200.3478171 magnetization 19.3472559
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.928974 electrons x Angstroem
Tr[quadrupol] -14391.658248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025247 eV
added-field ion interaction 58.329332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85514E+00 rms(broyden)= 0.85513E+00
rms(prec ) = 0.10550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8491
3.9492 2.3386 1.4315 1.4315 0.7018 0.7018 0.6863 0.6863 0.3866 0.3866
0.4267 0.1238 0.3052 0.2507 0.2360 0.1930 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.95627284
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399713.07656248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.29569571
PAW double counting = 62022.64483172 -60401.06384923
entropy T*S EENTRO = -0.01706827
eigenvalues EBANDS = -2611.51289209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.22107628 eV
energy without entropy = -402.20400801 energy(sigma->0) = -402.21538685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13148
total energy-change (2. order) :-0.4667553E+01 (-0.2227440E+00)
number of electron 674.0000013 magnetization 26.7795953
augmentation part 200.0678087 magnetization 19.0841177
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.687006 electrons x Angstroem
Tr[quadrupol] -14393.828304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013808 eV
added-field ion interaction 36.987067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86832E+00 rms(broyden)= 0.86830E+00
rms(prec ) = 0.10756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
4.4043 2.4095 1.4824 1.4824 0.7068 0.7068 0.6846 0.6846 0.3859 0.3859
0.4388 0.1238 0.3081 0.2520 0.2350 0.1929 0.2030 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.62544672
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399762.37274875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.94720325
PAW double counting = 61917.68806470 -60295.36814137
entropy T*S EENTRO = -0.03069463
eigenvalues EBANDS = -2542.93025511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.88862965 eV
energy without entropy = -406.85793501 energy(sigma->0) = -406.87839810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11749
total energy-change (2. order) :-0.1574627E+01 (-0.5095518E-01)
number of electron 674.0000013 magnetization 26.0855372
augmentation part 199.9721738 magnetization 19.8191894
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.536654 electrons x Angstroem
Tr[quadrupol] -14395.285056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008425 eV
added-field ion interaction 25.690076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77210E+00 rms(broyden)= 0.77210E+00
rms(prec ) = 0.94691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8025
4.4029 2.4094 1.4823 1.4823 0.7068 0.7068 0.6847 0.6847 0.3859 0.3859
0.4390 0.1238 0.3082 0.2521 0.2350 0.1929 0.2032 0.1582 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.33383795
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399787.38581444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.69517204
PAW double counting = 61848.73988292 -60226.07807759
entropy T*S EENTRO = -0.02057849
eigenvalues EBANDS = -2507.30017502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.46325709 eV
energy without entropy = -408.44267860 energy(sigma->0) = -408.45639759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.2442827E+00 (-0.4308769E-02)
number of electron 674.0000013 magnetization 25.0789331
augmentation part 199.9643065 magnetization 19.0945403
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.582526 electrons x Angstroem
Tr[quadrupol] -14396.479169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009927 eV
added-field ion interaction 48.742504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70247E+00 rms(broyden)= 0.70247E+00
rms(prec ) = 0.83964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7947
4.4579 2.3919 1.4840 1.4840 0.7047 0.7047 0.6855 0.6855 0.3862 0.3862
0.4288 0.2981 0.2981 0.1238 0.3080 0.2512 0.2355 0.2046 0.1928 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.38476469
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399791.39992387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.43323057
PAW double counting = 61835.86421396 -60213.18025615
entropy T*S EENTRO = -0.02073340
eigenvalues EBANDS = -2526.34133111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.70753978 eV
energy without entropy = -408.68680638 energy(sigma->0) = -408.70062865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10885
total energy-change (2. order) :-0.7513605E+00 (-0.5458828E-02)
number of electron 674.0000013 magnetization 23.9124537
augmentation part 199.9575029 magnetization 18.4174591
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.575031 electrons x Angstroem
Tr[quadrupol] -14397.270261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009674 eV
added-field ion interaction 58.409346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72937E+00 rms(broyden)= 0.72937E+00
rms(prec ) = 0.87605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7905
4.5135 2.3959 1.4885 1.4885 0.7051 0.7051 0.6862 0.6862 0.5225 0.5225
0.3854 0.3854 0.4370 0.3114 0.1238 0.2527 0.2339 0.2209 0.1925 0.1886
0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.05185999
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399793.04649728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78995542
PAW double counting = 61824.37473390 -60201.75346454
entropy T*S EENTRO = -0.01636828
eigenvalues EBANDS = -2534.41161497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.45890024 eV
energy without entropy = -409.44253196 energy(sigma->0) = -409.45344414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.4482634E+00 (-0.4767885E-02)
number of electron 674.0000013 magnetization 22.4360773
augmentation part 199.9546220 magnetization 17.4506074
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.538656 electrons x Angstroem
Tr[quadrupol] -14397.606563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008488 eV
added-field ion interaction 59.535967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77497E+00 rms(broyden)= 0.77497E+00
rms(prec ) = 0.95040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7978
4.6250 2.4241 1.4992 1.4992 0.7747 0.7747 0.7080 0.7080 0.6824 0.6824
0.4458 0.3850 0.3850 0.1238 0.3095 0.2355 0.2355 0.2516 0.2358 0.1930
0.1996 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.17966590
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399794.72589740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.47944116
PAW double counting = 61810.80123053 -60188.22058962
entropy T*S EENTRO = -0.01019884
eigenvalues EBANDS = -2533.96331088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90716361 eV
energy without entropy = -409.89696477 energy(sigma->0) = -409.90376400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11659
total energy-change (2. order) :-0.2893792E+00 (-0.5814364E-02)
number of electron 674.0000013 magnetization 16.5785856
augmentation part 199.9398274 magnetization 12.1811728
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.480956 electrons x Angstroem
Tr[quadrupol] -14398.165801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006767 eV
added-field ion interaction 54.593526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76148E+00 rms(broyden)= 0.76148E+00
rms(prec ) = 0.93940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
5.3603 2.2989 1.8198 1.8198 1.4418 1.4418 0.7135 0.7135 0.6950 0.6950
0.5844 0.5844 0.3827 0.3827 0.3651 0.1238 0.3073 0.2491 0.2491 0.2365
0.1940 0.1940 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.23894672
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399802.16937901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27927184
PAW double counting = 61789.56652998 -60166.93422700
entropy T*S EENTRO = -0.00703060
eigenvalues EBANDS = -2521.72315029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19654283 eV
energy without entropy = -410.18951223 energy(sigma->0) = -410.19419930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15342
total energy-change (2. order) :-0.1675223E+01 (-0.5225208E-01)
number of electron 674.0000013 magnetization 10.3056668
augmentation part 199.9108685 magnetization 7.8517044
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.263822 electrons x Angstroem
Tr[quadrupol] -14400.979479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002036 eV
added-field ion interaction 29.159433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57149E+00 rms(broyden)= 0.57148E+00
rms(prec ) = 0.64769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9772
6.7551 2.3681 2.3681 2.1568 1.2796 1.2796 0.7145 0.7145 0.7157 0.7157
0.6253 0.6253 0.3829 0.3829 0.3683 0.1238 0.3134 0.2611 0.2611 0.2479
0.2369 0.1941 0.1941 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.80958454
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399842.34001472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58992074
PAW double counting = 61755.94989488 -60133.50926247
entropy T*S EENTRO = 0.01357189
eigenvalues EBANDS = -2455.93795666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87176627 eV
energy without entropy = -411.88533816 energy(sigma->0) = -411.87629023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15378
total energy-change (2. order) :-0.1974378E+01 (-0.3745312E-01)
number of electron 674.0000013 magnetization 4.4571743
augmentation part 199.9353946 magnetization 2.9531224
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.021115 electrons x Angstroem
Tr[quadrupol] -14403.857922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 2.207762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40089E+00 rms(broyden)= 0.40087E+00
rms(prec ) = 0.43030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
11.5090 2.3637 2.3637 1.9632 1.1904 1.1904 0.7154 0.7154 0.7886 0.7886
0.6650 0.6650 0.5424 0.3829 0.3829 0.3551 0.1238 0.3026 0.2513 0.2499
0.2368 0.1930 0.1954 0.1954 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85993702
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399880.35223628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57796928
PAW double counting = 61732.03776826 -60109.89484281
entropy T*S EENTRO = 0.00942332
eigenvalues EBANDS = -2390.63665819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84614387 eV
energy without entropy = -413.85556719 energy(sigma->0) = -413.84928498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14697
total energy-change (2. order) :-0.9400403E+00 (-0.2640693E-01)
number of electron 674.0000013 magnetization 4.2232477
augmentation part 199.9865604 magnetization 3.8560262
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.223669 electrons x Angstroem
Tr[quadrupol] -14406.145936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001464 eV
added-field ion interaction -22.052027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37905E+00 rms(broyden)= 0.37904E+00
rms(prec ) = 0.40054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
13.3048 2.1006 2.1006 1.9244 1.3680 1.3680 0.8635 0.8635 0.7148 0.7148
0.6388 0.5969 0.5969 0.4738 0.3827 0.3827 0.3523 0.1238 0.3071 0.2494
0.2494 0.2367 0.1940 0.1940 0.1686 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.59869722
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399909.71878035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68538907
PAW double counting = 61716.64247799 -60094.89879754
entropy T*S EENTRO = 0.00291612
eigenvalues EBANDS = -2336.65058221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78618417 eV
energy without entropy = -414.78910029 energy(sigma->0) = -414.78715621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13585
total energy-change (2. order) :-0.3572017E+00 (-0.1233491E-01)
number of electron 674.0000013 magnetization 5.2754816
augmentation part 199.9564119 magnetization 4.8649529
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.277226 electrons x Angstroem
Tr[quadrupol] -14406.508187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002248 eV
added-field ion interaction -25.678070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28368E+00 rms(broyden)= 0.28368E+00
rms(prec ) = 0.30228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
15.2208 1.9954 1.9954 1.9076 1.7316 1.7316 1.0171 1.0171 0.7130 0.7130
0.6884 0.6884 0.6107 0.6107 0.3829 0.3829 0.1238 0.3529 0.3097 0.2962
0.2481 0.2481 0.2367 0.1940 0.1940 0.1697 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.97186955
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399918.20753426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39618246
PAW double counting = 61735.11521041 -60113.46081699
entropy T*S EENTRO = 0.00482457
eigenvalues EBANDS = -2324.51561711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14338585 eV
energy without entropy = -415.14821042 energy(sigma->0) = -415.14499404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14311
total energy-change (2. order) :-0.9310046E+00 (-0.1554461E-01)
number of electron 674.0000013 magnetization 4.1000516
augmentation part 199.9271571 magnetization 3.3474409
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.289376 electrons x Angstroem
Tr[quadrupol] -14407.219304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002450 eV
added-field ion interaction -25.940077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31392E+00 rms(broyden)= 0.31391E+00
rms(prec ) = 0.36155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
17.8098 1.9817 1.9817 1.8774 1.8100 1.8100 1.1133 1.1133 0.7141 0.7141
0.7279 0.7279 0.5877 0.5877 0.3828 0.3828 0.3694 0.3694 0.1238 0.3041
0.2623 0.2367 0.2465 0.2452 0.1940 0.1940 0.1697 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.70966044
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399928.15148393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56266559
PAW double counting = 61765.01166910 -60143.35169366
entropy T*S EENTRO = 0.00374782
eigenvalues EBANDS = -2314.41145134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07439044 eV
energy without entropy = -416.07813826 energy(sigma->0) = -416.07563971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12158
total energy-change (2. order) :-0.1747465E+00 (-0.5247446E-02)
number of electron 674.0000013 magnetization 2.9013325
augmentation part 199.9312254 magnetization 2.3837907
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.361098 electrons x Angstroem
Tr[quadrupol] -14408.112773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003815 eV
added-field ion interaction -32.369367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32135E+00 rms(broyden)= 0.32135E+00
rms(prec ) = 0.39981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
19.8254 1.8739 1.8739 1.9405 1.9405 1.8514 1.1761 1.1761 0.7159 0.7159
0.7536 0.7536 0.5542 0.5542 0.5067 0.3828 0.3828 0.3681 0.1238 0.3170
0.3052 0.2490 0.2490 0.2368 0.2242 0.1940 0.1940 0.1698 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.27900577
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399934.74396687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31590987
PAW double counting = 61767.72225618 -60146.11435983
entropy T*S EENTRO = 0.00496879
eigenvalues EBANDS = -2301.26544638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24913694 eV
energy without entropy = -416.25410573 energy(sigma->0) = -416.25079321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) : 0.9259575E-01 (-0.1800280E-02)
number of electron 674.0000013 magnetization 1.4368906
augmentation part 199.9519646 magnetization 1.1649063
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.421695 electrons x Angstroem
Tr[quadrupol] -14408.512034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005202 eV
added-field ion interaction -36.543228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27444E+00 rms(broyden)= 0.27444E+00
rms(prec ) = 0.34084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
21.9154 2.1526 2.1526 1.7775 1.7775 1.7374 1.3025 1.3025 0.7154 0.7154
0.7858 0.7858 0.5939 0.5939 0.6014 0.3829 0.3829 0.4041 0.3538 0.1238
0.3044 0.2723 0.2472 0.2472 0.2365 0.1940 0.1940 0.1671 0.1700 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.10375696
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399933.35870388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28959738
PAW double counting = 61762.02179988 -60140.47447653
entropy T*S EENTRO = 0.00482425
eigenvalues EBANDS = -2298.29583478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15654119 eV
energy without entropy = -416.16136544 energy(sigma->0) = -416.15814928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11022
total energy-change (2. order) :-0.1105407E+00 (-0.2053858E-02)
number of electron 674.0000013 magnetization 1.3776163
augmentation part 199.9995096 magnetization 1.4036061
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.471828 electrons x Angstroem
Tr[quadrupol] -14408.669042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006513 eV
added-field ion interaction -39.479891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22346E+00 rms(broyden)= 0.22346E+00
rms(prec ) = 0.26902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
22.1245 2.3088 2.3088 1.7460 1.7460 1.5938 1.3956 1.3956 0.7143 0.7143
0.8074 0.8074 0.6386 0.6135 0.6135 0.4633 0.3829 0.3829 0.3457 0.3457
0.1238 0.3034 0.2501 0.2501 0.2371 0.2398 0.1940 0.1940 0.1691 0.1691
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.16578419
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399923.75965182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00199495
PAW double counting = 61759.35618576 -60137.97096005
entropy T*S EENTRO = 0.00401125
eigenvalues EBANDS = -2304.61694173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26708191 eV
energy without entropy = -416.27109316 energy(sigma->0) = -416.26841899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.2504935E+00 (-0.1131940E-02)
number of electron 674.0000013 magnetization 1.6656458
augmentation part 200.0272188 magnetization 1.6749058
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.437263 electrons x Angstroem
Tr[quadrupol] -14408.105711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005594 eV
added-field ion interaction -35.283093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16982E+00 rms(broyden)= 0.16981E+00
rms(prec ) = 0.20450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
22.1897 2.3884 2.3884 1.6807 1.6807 1.5204 1.5204 1.5065 0.8620 0.8620
0.7134 0.7134 0.6538 0.6538 0.5552 0.5258 0.5258 0.3828 0.3828 0.3618
0.1238 0.3059 0.3059 0.2493 0.2493 0.2369 0.2407 0.1940 0.1940 0.1694
0.1685 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.36350073
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399904.70127346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63240497
PAW double counting = 61775.94329129 -60154.76050436
entropy T*S EENTRO = 0.00352474
eigenvalues EBANDS = -2327.55101482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51757539 eV
energy without entropy = -416.52110013 energy(sigma->0) = -416.51875030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10554
total energy-change (2. order) :-0.1877266E+00 (-0.7532882E-03)
number of electron 674.0000013 magnetization 1.4002143
augmentation part 200.0478265 magnetization 1.3261615
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.380283 electrons x Angstroem
Tr[quadrupol] -14407.438886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004231 eV
added-field ion interaction -29.550711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15165E+00 rms(broyden)= 0.15165E+00
rms(prec ) = 0.18608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3957
22.6750 2.4943 2.4943 1.6915 1.6915 1.5605 1.4969 1.4969 0.9394 0.9394
0.7140 0.7140 0.6964 0.6964 0.5641 0.5641 0.5499 0.3829 0.3829 0.3844
0.3499 0.1238 0.3034 0.2913 0.2484 0.2484 0.2363 0.2363 0.1940 0.1940
0.1696 0.1683 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.09724610
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399886.26944366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37664509
PAW double counting = 61784.54453113 -60163.45701934
entropy T*S EENTRO = 0.00291558
eigenvalues EBANDS = -2351.55267244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70530199 eV
energy without entropy = -416.70821757 energy(sigma->0) = -416.70627385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.7062353E-01 (-0.5294500E-03)
number of electron 674.0000013 magnetization 1.0392737
augmentation part 200.0731548 magnetization 1.0020308
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.336126 electrons x Angstroem
Tr[quadrupol] -14406.863958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003305 eV
added-field ion interaction -25.116485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13676E+00 rms(broyden)= 0.13676E+00
rms(prec ) = 0.17127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
23.0279 2.6268 2.6268 1.7437 1.7437 1.7147 1.4082 1.4082 1.0214 1.0214
0.7153 0.7153 0.7700 0.7700 0.5892 0.5892 0.5772 0.4746 0.3829 0.3829
0.1238 0.3448 0.3448 0.3031 0.2852 0.2482 0.2482 0.2374 0.2374 0.1940
0.1940 0.1696 0.1683 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.53239710
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399867.39193876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21805654
PAW double counting = 61782.37624888 -60161.34136347
entropy T*S EENTRO = 0.00278391
eigenvalues EBANDS = -2374.72460526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77592552 eV
energy without entropy = -416.77870943 energy(sigma->0) = -416.77685349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10954
total energy-change (2. order) :-0.6117677E-01 (-0.5060556E-03)
number of electron 674.0000013 magnetization 0.8827669
augmentation part 200.0974473 magnetization 0.8996444
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.288597 electrons x Angstroem
Tr[quadrupol] -14406.156825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002437 eV
added-field ion interaction -20.703876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11845E+00 rms(broyden)= 0.11845E+00
rms(prec ) = 0.14819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
23.0597 2.7348 2.7348 1.7707 1.7707 1.8144 1.4433 1.4433 1.1258 1.1258
0.7151 0.7151 0.7974 0.7974 0.5998 0.5998 0.5995 0.4789 0.3829 0.3829
0.3749 0.3749 0.1238 0.3068 0.3068 0.2744 0.2482 0.2482 0.2364 0.2364
0.1940 0.1940 0.1696 0.1683 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.94587511
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399846.30404996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06623704
PAW double counting = 61780.66195353 -60159.67751452
entropy T*S EENTRO = 0.00261736
eigenvalues EBANDS = -2400.08471639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83710229 eV
energy without entropy = -416.83971965 energy(sigma->0) = -416.83797475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12053
total energy-change (2. order) :-0.1617569E+00 (-0.9312161E-03)
number of electron 674.0000013 magnetization 1.0901663
augmentation part 200.1255342 magnetization 1.0995903
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.182310 electrons x Angstroem
Tr[quadrupol] -14404.752524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000972 eV
added-field ion interaction -9.815245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90712E-01 rms(broyden)= 0.90711E-01
rms(prec ) = 0.11404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
22.8442 2.8289 2.8289 1.7488 1.7488 1.8994 1.6626 1.6626 1.2194 1.2194
0.7147 0.7147 0.8309 0.8309 0.6058 0.6058 0.5751 0.5751 0.5698 0.3829
0.3829 0.3569 0.3569 0.1238 0.3020 0.2953 0.2580 0.2481 0.2481 0.2368
0.2368 0.1940 0.1940 0.1696 0.1683 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.83597069
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399809.39302951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78413043
PAW double counting = 61784.92411465 -60164.01728327
entropy T*S EENTRO = 0.00230148
eigenvalues EBANDS = -2447.68755915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99885915 eV
energy without entropy = -417.00116062 energy(sigma->0) = -416.99962631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12522
total energy-change (2. order) :-0.2077747E+00 (-0.1254134E-02)
number of electron 674.0000013 magnetization 1.3078035
augmentation part 200.1461468 magnetization 1.2265001
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.049724 electrons x Angstroem
Tr[quadrupol] -14402.767482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -2.528673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74638E-01 rms(broyden)= 0.74634E-01
rms(prec ) = 0.90617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
22.6644 2.8776 2.8776 2.2097 1.7507 1.7507 1.6411 1.6411 1.2808 1.2808
0.8822 0.8822 0.7147 0.7147 0.6417 0.6417 0.6076 0.6076 0.5474 0.3829
0.3829 0.3710 0.3583 0.1238 0.3032 0.3032 0.2729 0.2482 0.2482 0.2369
0.2369 0.1940 0.1940 0.2066 0.1696 0.1683 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12344204
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399767.01092482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47792453
PAW double counting = 61794.48640399 -60173.64073775
entropy T*S EENTRO = 0.00203719
eigenvalues EBANDS = -2497.19727457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20663385 eV
energy without entropy = -417.20867104 energy(sigma->0) = -417.20731291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12358
total energy-change (2. order) :-0.7446581E-01 (-0.1131541E-02)
number of electron 674.0000013 magnetization 1.3761715
augmentation part 200.1640829 magnetization 1.2052739
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.047869 electrons x Angstroem
Tr[quadrupol] -14400.952671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 4.433885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53919E-01 rms(broyden)= 0.53915E-01
rms(prec ) = 0.56107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
22.5864 3.8522 2.4905 2.4905 1.7582 1.7582 1.5835 1.3378 1.3378 1.1129
1.1129 0.9657 0.7147 0.7147 0.6517 0.6517 0.5961 0.5961 0.5451 0.4601
0.3829 0.3829 0.3525 0.3525 0.1238 0.3080 0.2949 0.2615 0.2482 0.2482
0.2366 0.2366 0.1940 0.1940 0.1696 0.1683 0.1656 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08600515
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399726.34993827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31737559
PAW double counting = 61804.48708814 -60183.69727472
entropy T*S EENTRO = 0.00198020
eigenvalues EBANDS = -2544.67883129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28109966 eV
energy without entropy = -417.28307986 energy(sigma->0) = -417.28175972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) : 0.2878175E-01 (-0.5478544E-03)
number of electron 674.0000013 magnetization 1.2323541
augmentation part 200.1787664 magnetization 1.0212203
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.159400 electrons x Angstroem
Tr[quadrupol] -14399.553953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000743 eV
added-field ion interaction 8.106198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58358E-01 rms(broyden)= 0.58355E-01
rms(prec ) = 0.68301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
22.5570 5.6224 2.3500 2.3500 1.7609 1.7609 1.8642 1.3874 1.3874 1.1710
1.1710 0.9284 0.7148 0.7148 0.7230 0.7230 0.5992 0.5992 0.5803 0.5803
0.3829 0.3829 0.1238 0.3793 0.3625 0.3255 0.3039 0.2907 0.2557 0.2482
0.2482 0.2367 0.2367 0.1940 0.1940 0.1656 0.1696 0.1683 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.75764255
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399699.70193387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29184531
PAW double counting = 61810.16110366 -60189.40745989
entropy T*S EENTRO = 0.00211956
eigenvalues EBANDS = -2574.90813078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25231791 eV
energy without entropy = -417.25443747 energy(sigma->0) = -417.25302443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11901
total energy-change (2. order) :-0.5646646E-01 (-0.6579146E-03)
number of electron 674.0000013 magnetization 0.9042527
augmentation part 200.1965800 magnetization 0.6912941
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.256739 electrons x Angstroem
Tr[quadrupol] -14397.737182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001928 eV
added-field ion interaction 9.226261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51677E-01 rms(broyden)= 0.51675E-01
rms(prec ) = 0.55984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
22.7306 6.9105 2.2878 2.2878 2.2263 1.7535 1.7535 1.4697 1.4697 1.1788
1.1788 0.7147 0.7147 0.8334 0.7781 0.7781 0.6403 0.6403 0.6111 0.6111
0.4947 0.3829 0.3829 0.3588 0.3588 0.1238 0.3046 0.3046 0.2819 0.2482
0.2482 0.2497 0.2366 0.2366 0.1940 0.1940 0.1696 0.1683 0.1656 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.87651994
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399665.55951305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15979419
PAW double counting = 61818.82970701 -60198.14430697
entropy T*S EENTRO = 0.00194641
eigenvalues EBANDS = -2610.02542744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30878437 eV
energy without entropy = -417.31073079 energy(sigma->0) = -417.30943318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11453
total energy-change (2. order) :-0.1051476E+00 (-0.4501110E-03)
number of electron 674.0000013 magnetization 0.4227185
augmentation part 200.2063018 magnetization 0.2557368
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.299214 electrons x Angstroem
Tr[quadrupol] -14396.488511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002619 eV
added-field ion interaction 8.967181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53809E-01 rms(broyden)= 0.53807E-01
rms(prec ) = 0.59081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
23.1581 8.3647 2.5256 2.5256 2.2627 1.7397 1.7397 1.5695 1.5695 1.2145
1.2145 0.9570 0.9570 0.7147 0.7147 0.7097 0.7097 0.6476 0.5994 0.5994
0.5596 0.3829 0.3829 0.3681 0.3681 0.1238 0.3405 0.3045 0.2977 0.2767
0.2486 0.2476 0.2476 0.2366 0.2366 0.1940 0.1940 0.1696 0.1656 0.1683
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.61674907
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399642.67018739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00652130
PAW double counting = 61824.76248124 -60204.12914344
entropy T*S EENTRO = 0.00148125
eigenvalues EBANDS = -2632.55432957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41393200 eV
energy without entropy = -417.41541325 energy(sigma->0) = -417.41442575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11217
total energy-change (2. order) :-0.1235890E+00 (-0.3657360E-03)
number of electron 674.0000013 magnetization 0.2751493
augmentation part 200.2046917 magnetization 0.1979086
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.308741 electrons x Angstroem
Tr[quadrupol] -14396.308631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002789 eV
added-field ion interaction 20.306699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47457E-01 rms(broyden)= 0.47456E-01
rms(prec ) = 0.56709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
23.3500 8.7194 2.7308 2.7308 2.0618 1.7368 1.7368 1.6869 1.6869 1.2205
1.2205 0.9436 0.9436 0.7148 0.7148 0.7577 0.7577 0.6027 0.6027 0.6112
0.6112 0.4822 0.3829 0.3829 0.1238 0.3769 0.3635 0.3349 0.3057 0.2967
0.2723 0.2485 0.2485 0.2450 0.2367 0.2367 0.1940 0.1940 0.1696 0.1683
0.1656 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.95609834
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399632.29757818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86386920
PAW double counting = 61825.08613098 -60204.45690238
entropy T*S EENTRO = 0.00130244
eigenvalues EBANDS = -2654.24293689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53752096 eV
energy without entropy = -417.53882340 energy(sigma->0) = -417.53795510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.2558893E-01 (-0.9912847E-04)
number of electron 674.0000013 magnetization 0.2241147
augmentation part 200.1990095 magnetization 0.1785348
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.282815 electrons x Angstroem
Tr[quadrupol] -14396.581267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002340 eV
added-field ion interaction 23.664391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44693E-01 rms(broyden)= 0.44692E-01
rms(prec ) = 0.56399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
23.4116 8.5900 2.8323 2.8323 1.7325 1.7325 1.9327 1.8667 1.8667 1.2637
1.2637 0.9529 0.9529 0.7148 0.7148 0.8092 0.8092 0.6060 0.6060 0.6470
0.6470 0.5542 0.3829 0.3829 0.4153 0.1238 0.3566 0.3566 0.3148 0.3002
0.2970 0.2711 0.2478 0.2478 0.2468 0.2366 0.2366 0.1940 0.1940 0.1696
0.1656 0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.31423851
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399634.53651383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84749711
PAW double counting = 61822.38786325 -60201.73198962
entropy T*S EENTRO = 0.00133220
eigenvalues EBANDS = -2655.39803305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56310989 eV
energy without entropy = -417.56444209 energy(sigma->0) = -417.56355396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.6163579E-02 (-0.7193712E-04)
number of electron 674.0000013 magnetization 0.1847598
augmentation part 200.1924323 magnetization 0.1527701
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.254697 electrons x Angstroem
Tr[quadrupol] -14396.912306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001898 eV
added-field ion interaction 23.591342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32367E-01 rms(broyden)= 0.32367E-01
rms(prec ) = 0.40748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
23.3542 9.1822 2.8888 2.8888 2.2680 2.2680 1.7305 1.7305 1.5928 1.3270
1.3270 1.0630 1.0630 0.8943 0.8943 0.7148 0.7148 0.6609 0.6609 0.6069
0.6069 0.6005 0.5321 0.3829 0.3829 0.3702 0.3702 0.1238 0.3506 0.3062
0.3062 0.2921 0.2697 0.2483 0.2483 0.2452 0.2366 0.2366 0.1940 0.1940
0.1696 0.1683 0.1656 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.24163178
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399641.00306762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86070249
PAW double counting = 61818.77556937 -60198.08926588
entropy T*S EENTRO = 0.00145006
eigenvalues EBANDS = -2648.90878919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56927347 eV
energy without entropy = -417.57072353 energy(sigma->0) = -417.56975682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11904
total energy-change (2. order) :-0.3652658E-01 (-0.1664708E-03)
number of electron 674.0000013 magnetization 0.0667742
augmentation part 200.1838221 magnetization 0.0410723
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.229146 electrons x Angstroem
Tr[quadrupol] -14397.115165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001536 eV
added-field ion interaction 22.592047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23093E-01 rms(broyden)= 0.23093E-01
rms(prec ) = 0.27815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
23.5213 8.6569 2.7330 2.2484 2.2484 1.7501 1.7501 1.9843 1.2323 1.2323
0.9525 0.9525 0.6664 0.6664 0.7250 0.7250 0.6023 0.6023 0.6115 0.5683
0.4201 0.1140 0.3655 0.3655 0.3283 0.1653 0.1689 0.1689 0.1682 0.1952
0.1952 0.2959 0.2959 0.2804 0.2804 0.2672 0.2486 0.2447 0.2383 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.24269835
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399646.74984402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84499862
PAW double counting = 61815.47450228 -60194.75794880
entropy T*S EENTRO = 0.00146135
eigenvalues EBANDS = -2642.21416337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60580004 eV
energy without entropy = -417.60726140 energy(sigma->0) = -417.60628716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12454
total energy-change (2. order) : 0.1811196E-01 (-0.1902639E-03)
number of electron 674.0000013 magnetization 0.0473512
augmentation part 200.1686834 magnetization 0.0529227
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.180654 electrons x Angstroem
Tr[quadrupol] -14397.398639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000955 eV
added-field ion interaction 11.882107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11371E-01 rms(broyden)= 0.11367E-01
rms(prec ) = 0.12833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
23.4485 9.3227 2.6819 2.4682 2.4682 1.7472 1.7472 1.7008 1.3144 1.3144
0.9393 0.9393 0.8269 0.8269 0.6692 0.6692 0.6868 0.6868 0.5923 0.5406
0.5406 0.1134 0.3837 0.3574 0.3574 0.3253 0.1653 0.1689 0.1689 0.1683
0.1954 0.1954 0.2952 0.2952 0.2863 0.2726 0.2485 0.2485 0.2457 0.2362
0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.53333942
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399663.56902783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91027355
PAW double counting = 61807.98798304 -60187.20322239
entropy T*S EENTRO = 0.00171213
eigenvalues EBANDS = -2614.80124155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58768809 eV
energy without entropy = -417.58940022 energy(sigma->0) = -417.58825880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10983
total energy-change (2. order) :-0.2726973E-01 (-0.4916101E-04)
number of electron 674.0000013 magnetization 0.0507330
augmentation part 200.1677077 magnetization 0.0563030
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.163467 electrons x Angstroem
Tr[quadrupol] -14397.287760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000782 eV
added-field ion interaction 8.313049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13273E-01 rms(broyden)= 0.13272E-01
rms(prec ) = 0.19555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
23.3755 10.3025 2.6798 2.6798 2.6980 1.7484 1.7484 1.4534 1.4534 1.1757
1.1757 0.9733 0.9733 0.7933 0.6377 0.6377 0.6970 0.6970 0.5815 0.5815
0.5674 0.4358 0.1145 0.3905 0.3536 0.3536 0.1653 0.1689 0.1689 0.1683
0.1953 0.1953 0.3194 0.2960 0.2960 0.2835 0.2725 0.2358 0.2387 0.2460
0.2460 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.96445515
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399664.65664931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88692736
PAW double counting = 61807.37529807 -60186.58624497
entropy T*S EENTRO = 0.00164232
eigenvalues EBANDS = -2610.15288197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61495781 eV
energy without entropy = -417.61660013 energy(sigma->0) = -417.61550525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.3697308E-01 (-0.4389548E-04)
number of electron 674.0000013 magnetization 0.0482710
augmentation part 200.1675150 magnetization 0.0474385
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.151167 electrons x Angstroem
Tr[quadrupol] -14397.477612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000669 eV
added-field ion interaction 11.295701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17939E-01 rms(broyden)= 0.17938E-01
rms(prec ) = 0.27017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
23.3839 10.9363 2.7815 2.7815 2.7393 1.7583 1.7583 1.5149 1.5149 1.1718
1.1718 0.9801 0.9801 0.8879 0.6393 0.6393 0.7064 0.7064 0.6660 0.6204
0.5359 0.5359 0.1098 0.3906 0.3658 0.3658 0.3520 0.1653 0.1688 0.1688
0.1683 0.1951 0.1951 0.3129 0.2957 0.2957 0.2867 0.2715 0.2358 0.2381
0.2481 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.94722007
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399665.70795669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85453072
PAW double counting = 61806.38945916 -60185.59779758
entropy T*S EENTRO = 0.00170060
eigenvalues EBANDS = -2612.09158271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65193089 eV
energy without entropy = -417.65363149 energy(sigma->0) = -417.65249776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10091
total energy-change (2. order) :-0.2125130E-01 (-0.2002240E-04)
number of electron 674.0000013 magnetization 0.0323072
augmentation part 200.1684820 magnetization 0.0277880
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.144856 electrons x Angstroem
Tr[quadrupol] -14397.586570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction 12.552906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12516E-01 rms(broyden)= 0.12516E-01
rms(prec ) = 0.18715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
23.4171 11.4330 2.8606 2.8087 2.8087 1.7545 1.7545 1.6565 1.6565 1.2445
1.2445 0.9936 0.9936 0.8424 0.8424 0.7376 0.7376 0.6406 0.6406 0.5686
0.5686 0.5287 0.5287 0.1110 0.3993 0.3609 0.3609 0.1653 0.1688 0.1688
0.1683 0.1953 0.1953 0.3288 0.2985 0.2985 0.3007 0.2802 0.2715 0.2362
0.2378 0.2485 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.20448009
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399666.64249325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83523930
PAW double counting = 61805.74136834 -60184.95261287
entropy T*S EENTRO = 0.00175286
eigenvalues EBANDS = -2612.41341221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67318219 eV
energy without entropy = -417.67493506 energy(sigma->0) = -417.67376648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) :-0.1003564E-01 (-0.1159390E-04)
number of electron 674.0000013 magnetization -0.0167029
augmentation part 200.1692181 magnetization -0.0204832
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.138689 electrons x Angstroem
Tr[quadrupol] -14397.634363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000563 eV
added-field ion interaction 12.018495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76011E-02 rms(broyden)= 0.76008E-02
rms(prec ) = 0.10878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
18.8901 8.2960 2.7927 2.7927 2.0732 2.0732 2.3009 1.6819 1.1643 1.1643
1.0197 1.0197 0.8218 0.8218 0.6947 0.6947 0.6248 0.4751 0.4751 0.4597
0.0877 0.4006 0.3734 0.3734 0.3633 0.1652 0.1693 0.1693 0.1683 0.1956
0.3197 0.2199 0.3031 0.2959 0.2848 0.2711 0.2364 0.2498 0.2469 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.67011943
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399667.88399208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82636583
PAW double counting = 61805.62359067 -60184.83938905
entropy T*S EENTRO = 0.00179782
eigenvalues EBANDS = -2610.63420599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68321783 eV
energy without entropy = -417.68501565 energy(sigma->0) = -417.68381711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8453
total energy-change (2. order) :-0.4270112E-04 (-0.4917489E-05)
number of electron 674.0000013 magnetization 0.0045504
augmentation part 200.1704628 magnetization 0.0112141
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.136664 electrons x Angstroem
Tr[quadrupol] -14397.723984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction 12.658559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60902E-02 rms(broyden)= 0.60901E-02
rms(prec ) = 0.86623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
18.8109 9.3739 3.1354 2.7418 2.0549 2.0549 2.0541 2.0541 1.2132 1.2132
0.9836 0.9836 0.8163 0.8163 0.7165 0.7165 0.6189 0.4786 0.4786 0.5506
0.0712 0.4641 0.4004 0.3631 0.3631 0.3506 0.1653 0.1682 0.1682 0.1683
0.1956 0.2212 0.3120 0.2978 0.2959 0.2774 0.2705 0.2359 0.2444 0.2480
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.31020010
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399668.32741205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82410716
PAW double counting = 61806.22333173 -60185.44737792
entropy T*S EENTRO = 0.00180188
eigenvalues EBANDS = -2610.82040698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68326054 eV
energy without entropy = -417.68506242 energy(sigma->0) = -417.68386116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8158
total energy-change (2. order) :-0.2611886E-02 (-0.4272298E-05)
number of electron 674.0000013 magnetization 0.0197254
augmentation part 200.1699666 magnetization 0.0208139
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.132673 electrons x Angstroem
Tr[quadrupol] -14397.742925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000515 eV
added-field ion interaction 11.893031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25077E-02 rms(broyden)= 0.25071E-02
rms(prec ) = 0.32590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
18.8666 9.9852 3.3204 2.7653 2.0070 2.0070 2.0972 2.0972 1.2258 1.2258
1.0430 1.0430 0.8788 0.8788 0.8243 0.7153 0.7153 0.6250 0.4886 0.4886
0.4810 0.0685 0.4013 0.3671 0.3671 0.3558 0.1653 0.1684 0.1684 0.1682
0.1948 0.2091 0.3254 0.3055 0.2979 0.2914 0.2712 0.2605 0.2374 0.2446
0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.54470393
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399669.47353143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82498985
PAW double counting = 61806.65259447 -60185.87758079
entropy T*S EENTRO = 0.00177707
eigenvalues EBANDS = -2608.91132106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68587242 eV
energy without entropy = -417.68764949 energy(sigma->0) = -417.68646478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7665
total energy-change (2. order) :-0.7181167E-03 (-0.2945712E-05)
number of electron 674.0000013 magnetization 0.0060307
augmentation part 200.1691064 magnetization 0.0039683
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.128391 electrons x Angstroem
Tr[quadrupol] -14397.816101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000482 eV
added-field ion interaction 11.892238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13402E-02 rms(broyden)= 0.13398E-02
rms(prec ) = 0.14874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
18.8556 10.0904 3.5795 2.7726 2.0109 2.0109 2.0944 2.0944 1.5733 1.1213
1.1213 0.9777 0.9777 0.8337 0.8337 0.7278 0.7278 0.6392 0.5313 0.5313
0.0825 0.4532 0.4532 0.4028 0.3719 0.3719 0.3562 0.1653 0.1688 0.1688
0.1683 0.1949 0.2093 0.3168 0.3072 0.2982 0.2900 0.2712 0.2373 0.2524
0.2498 0.2445 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.54394308
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399670.79787571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82790060
PAW double counting = 61807.13900109 -60186.36370075
entropy T*S EENTRO = 0.00176306
eigenvalues EBANDS = -2607.59011745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68659054 eV
energy without entropy = -417.68835360 energy(sigma->0) = -417.68717822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6592
total energy-change (2. order) :-0.5059646E-03 (-0.1009187E-05)
number of electron 674.0000013 magnetization -0.0111928
augmentation part 200.1691610 magnetization -0.0103749
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.125824 electrons x Angstroem
Tr[quadrupol] -14397.863515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction 12.029901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10399E-02 rms(broyden)= 0.10395E-02
rms(prec ) = 0.11518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
18.8695 10.2707 3.7640 2.7699 1.9979 1.9979 2.0976 2.0976 1.7541 1.1204
1.1204 1.0555 1.0555 0.8479 0.8479 0.8113 0.7073 0.7073 0.6158 0.5153
0.4779 0.4779 0.0846 0.4005 0.3706 0.3706 0.3401 0.3401 0.1653 0.1687
0.1687 0.1683 0.1951 0.2102 0.3139 0.2983 0.2920 0.2920 0.2710 0.2373
0.2512 0.2501 0.2452 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.68162508
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399671.40187653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82808969
PAW double counting = 61807.17724856 -60186.40251078
entropy T*S EENTRO = 0.00177529
eigenvalues EBANDS = -2607.12394335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68709650 eV
energy without entropy = -417.68887179 energy(sigma->0) = -417.68768827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6829
total energy-change (2. order) :-0.9027112E-03 (-0.9949599E-06)
number of electron 674.0000013 magnetization -0.0087708
augmentation part 200.1696083 magnetization -0.0049117
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.124345 electrons x Angstroem
Tr[quadrupol] -14397.871290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction 11.888508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10780E-02 rms(broyden)= 0.10777E-02
rms(prec ) = 0.11663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
14.0852 9.0671 3.0693 2.5753 1.9177 1.9177 2.0189 2.0189 1.2068 1.0985
1.0985 0.8928 0.8928 0.8042 0.6788 0.5380 0.5380 0.6089 0.5128 0.5128
0.0612 0.3976 0.3708 0.3561 0.1655 0.1684 0.1684 0.1679 0.2000 0.3216
0.3216 0.3019 0.2901 0.2707 0.2707 0.2347 0.2486 0.2486 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.54024287
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399671.56059790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82690710
PAW double counting = 61807.08990374 -60186.31637498
entropy T*S EENTRO = 0.00176602
eigenvalues EBANDS = -2606.82234160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68799921 eV
energy without entropy = -417.68976523 energy(sigma->0) = -417.68858789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5653
total energy-change (2. order) :-0.3945989E-03 (-0.4445912E-06)
number of electron 674.0000013 magnetization -0.0010028
augmentation part 200.1695799 magnetization 0.0020103
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.123357 electrons x Angstroem
Tr[quadrupol] -14397.859620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction 11.426011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10735E-02 rms(broyden)= 0.10733E-02
rms(prec ) = 0.12981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
14.0436 9.1787 3.1824 2.5625 1.8997 1.8997 2.0634 2.0000 2.0000 1.0840
1.0840 0.8845 0.8845 0.7950 0.6775 0.6570 0.5345 0.5345 0.5470 0.5470
0.0641 0.3993 0.3700 0.3700 0.3581 0.1681 0.1681 0.1680 0.1657 0.1997
0.3186 0.3186 0.3031 0.2899 0.2711 0.2595 0.2347 0.2491 0.2491 0.2440
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.07775377
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399671.78052360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82721691
PAW double counting = 61807.12268420 -60186.34896167
entropy T*S EENTRO = 0.00176910
eigenvalues EBANDS = -2606.14082807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68839381 eV
energy without entropy = -417.69016291 energy(sigma->0) = -417.68898351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5551
total energy-change (2. order) :-0.2891421E-03 (-0.3326083E-06)
number of electron 674.0000013 magnetization 0.0014484
augmentation part 200.1694285 magnetization 0.0025907
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.122497 electrons x Angstroem
Tr[quadrupol] -14397.850493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction 10.980868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73756E-03 rms(broyden)= 0.73719E-03
rms(prec ) = 0.99764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
14.0120 9.2571 3.5719 2.4912 2.4912 1.8968 1.8968 1.9758 1.9758 1.0931
1.0931 0.9102 0.8534 0.8534 0.7950 0.6870 0.6381 0.5361 0.5361 0.5482
0.4964 0.0608 0.3946 0.3714 0.3557 0.1657 0.1679 0.1679 0.1680 0.1988
0.3344 0.3175 0.3018 0.3018 0.2854 0.2711 0.2597 0.2344 0.2489 0.2489
0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.63261623
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399672.05699276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82803839
PAW double counting = 61807.18712366 -60186.41285424
entropy T*S EENTRO = 0.00177696
eigenvalues EBANDS = -2605.42088673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68868296 eV
energy without entropy = -417.69045992 energy(sigma->0) = -417.68927528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.1952675E-03 (-0.1699600E-06)
number of electron 674.0000013 magnetization 0.0004298
augmentation part 200.1693444 magnetization 0.0008865
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.121798 electrons x Angstroem
Tr[quadrupol] -14397.823725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000434 eV
added-field ion interaction 10.191385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33566E-03 rms(broyden)= 0.33484E-03
rms(prec ) = 0.41735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
14.0188 9.2308 3.9339 2.5544 2.5544 1.8975 1.8975 1.9511 1.9511 1.1239
1.0760 1.0760 0.8508 0.8508 0.7858 0.6963 0.6602 0.5389 0.5389 0.5663
0.5663 0.0615 0.4531 0.3937 0.3675 0.3555 0.3444 0.1969 0.1680 0.1680
0.1680 0.1657 0.3198 0.2984 0.2984 0.2759 0.2712 0.2572 0.2347 0.2484
0.2484 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.84313898
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399672.30471346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82851859
PAW double counting = 61807.17678586 -60186.40218801
entropy T*S EENTRO = 0.00177389
eigenvalues EBANDS = -2604.38468961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68887822 eV
energy without entropy = -417.69065211 energy(sigma->0) = -417.68946952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.1419962E-03 (-0.8813836E-07)
number of electron 674.0000013 magnetization -0.0005042
augmentation part 200.1692998 magnetization 0.0000701
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.121039 electrons x Angstroem
Tr[quadrupol] -14397.832465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction 10.127818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31856E-03 rms(broyden)= 0.31773E-03
rms(prec ) = 0.42385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
14.0621 9.2047 4.3629 2.5959 2.5959 1.9005 1.9005 1.9147 1.9147 1.6412
1.0867 1.0867 0.8666 0.8666 0.8963 0.7820 0.6860 0.6380 0.5249 0.5249
0.5824 0.0663 0.4646 0.4248 0.3906 0.3706 0.1968 0.1682 0.1682 0.1680
0.1657 0.3528 0.3423 0.3194 0.2978 0.2978 0.2728 0.2715 0.2585 0.2343
0.2482 0.2482 0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.77957710
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399672.50419505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82871220
PAW double counting = 61807.13140118 -60186.35667308
entropy T*S EENTRO = 0.00177333
eigenvalues EBANDS = -2604.12211143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68902022 eV
energy without entropy = -417.69079355 energy(sigma->0) = -417.68961133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) :-0.1461241E-03 (-0.1287233E-06)
number of electron 674.0000013 magnetization -0.0008842
augmentation part 200.1692889 magnetization -0.0003073
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.120280 electrons x Angstroem
Tr[quadrupol] -14397.840934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction 10.064343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34337E-03 rms(broyden)= 0.34260E-03
rms(prec ) = 0.48544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
11.4466 4.6035 4.4640 2.3903 2.3903 1.8643 1.5675 1.5675 1.6341 1.5452
1.0861 0.9783 0.9783 0.7486 0.7068 0.6703 0.5024 0.5024 0.5643 0.5643
0.5680 0.0709 0.4215 0.3917 0.3779 0.3535 0.1653 0.1680 0.1701 0.3258
0.2073 0.2944 0.2971 0.2346 0.2346 0.2478 0.2460 0.2716 0.2735 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71610763
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399672.69952825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82884992
PAW double counting = 61807.07136909 -60186.29665301
entropy T*S EENTRO = 0.00177256
eigenvalues EBANDS = -2603.86357981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68916634 eV
energy without entropy = -417.69093891 energy(sigma->0) = -417.68975720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) :-0.5094348E-04 (-0.6609610E-07)
number of electron 674.0000013 magnetization -0.0011494
augmentation part 200.1693012 magnetization -0.0006401
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.119910 electrons x Angstroem
Tr[quadrupol] -14397.846576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction 10.033406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18892E-03 rms(broyden)= 0.18752E-03
rms(prec ) = 0.24173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
11.5452 4.6005 4.6005 2.4674 2.4674 2.0514 1.6125 1.6125 1.6450 1.4789
1.0831 1.0831 0.9769 0.7551 0.7218 0.7218 0.0682 0.5046 0.5046 0.5622
0.5622 0.5736 0.4634 0.1654 0.1680 0.1700 0.3924 0.3894 0.3628 0.3538
0.3257 0.2053 0.2955 0.2917 0.2348 0.2348 0.2475 0.2461 0.2554 0.2722
0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.68517259
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399672.81787630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82896794
PAW double counting = 61807.02793911 -60186.25319649
entropy T*S EENTRO = 0.00177505
eigenvalues EBANDS = -2603.71449471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68921729 eV
energy without entropy = -417.69099233 energy(sigma->0) = -417.68980897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2781
total energy-change (2. order) :-0.3226683E-04 (-0.2685333E-07)
number of electron 674.0000013 magnetization -0.0006797
augmentation part 200.1693087 magnetization -0.0001683
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.119816 electrons x Angstroem
Tr[quadrupol] -14397.848444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction 10.025556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14482E-03 rms(broyden)= 0.14298E-03
rms(prec ) = 0.16108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
11.5629 4.7088 4.7088 3.0788 2.2304 2.2304 1.6249 1.6249 1.6553 1.4242
1.2563 1.0333 1.0333 0.7844 0.7608 0.7068 0.6291 0.5105 0.5105 0.5605
0.5605 0.0626 0.4953 0.3992 0.3920 0.3701 0.3535 0.1653 0.1680 0.1699
0.1953 0.3259 0.2164 0.3030 0.2931 0.2800 0.2720 0.2335 0.2576 0.2539
0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.67732324
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399672.85630905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82897230
PAW double counting = 61807.01066279 -60186.23592837
entropy T*S EENTRO = 0.00177172
eigenvalues EBANDS = -2603.66823773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68924955 eV
energy without entropy = -417.69102127 energy(sigma->0) = -417.68984013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2690
total energy-change (2. order) :-0.2670118E-04 (-0.2227456E-07)
number of electron 674.0000013 magnetization -0.0007625
augmentation part 200.1693102 magnetization -0.0004095
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.119802 electrons x Angstroem
Tr[quadrupol] -14397.831314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction 9.666901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93116E-04 rms(broyden)= 0.90243E-04
rms(prec ) = 0.10241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
11.5659 4.7635 4.7635 3.4526 2.1925 2.1925 1.6789 1.6789 1.6899 1.4459
1.4459 1.0849 0.9325 0.9325 0.0562 0.7641 0.7145 0.6486 0.6486 0.5103
0.5103 0.5596 0.5596 0.4483 0.3993 0.3895 0.1654 0.1722 0.1703 0.1683
0.3583 0.3529 0.3259 0.2123 0.3007 0.2943 0.2758 0.2719 0.2336 0.2566
0.2498 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.31866864
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399672.88136024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82899464
PAW double counting = 61807.00509647 -60186.23039394
entropy T*S EENTRO = 0.00177505
eigenvalues EBANDS = -2603.28455241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68927625 eV
energy without entropy = -417.69105130 energy(sigma->0) = -417.68986794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2478
total energy-change (2. order) :-0.2155583E-04 (-0.1274986E-07)
number of electron 674.0000013 magnetization -0.0007542
augmentation part 200.1693154 magnetization -0.0003983
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.120056 electrons x Angstroem
Tr[quadrupol] -14397.632351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction 5.747198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24940E-03 rms(broyden)= 0.24834E-03
rms(prec ) = 0.35700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
11.5683 4.8423 4.8423 3.9072 2.1899 2.1899 1.7412 1.7412 1.6274 1.5441
1.5441 1.1462 1.0416 0.8943 0.7636 0.7132 0.7132 0.6367 0.6025 0.6025
0.0448 0.4844 0.4844 0.5012 0.4352 0.3894 0.3799 0.1654 0.1679 0.1711
0.1711 0.3538 0.2021 0.3346 0.3261 0.2987 0.2866 0.2757 0.2721 0.2334
0.2566 0.2470 0.2470 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.39896382
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399672.89123600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82897773
PAW double counting = 61807.00475486 -60186.23007477
entropy T*S EENTRO = 0.00177375
eigenvalues EBANDS = -2599.35495274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68929781 eV
energy without entropy = -417.69107156 energy(sigma->0) = -417.68988906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.1037110E-04 (-0.9660806E-08)
number of electron 674.0000013 magnetization 0.0001476
augmentation part 200.1693062 magnetization 0.0004859
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.119943 electrons x Angstroem
Tr[quadrupol] -14397.541661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction 3.952463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69158E-04 rms(broyden)= 0.65217E-04
rms(prec ) = 0.71258E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
11.0394 5.6087 4.0371 3.3631 2.1637 2.1637 1.7069 1.4480 1.4480 1.3172
1.0723 0.9925 0.9925 0.8309 0.7908 0.0254 0.6861 0.6358 0.6127 0.5710
0.4946 0.4332 0.4264 0.3965 0.1658 0.1684 0.1758 0.3668 0.2124 0.3387
0.3354 0.3125 0.2990 0.2387 0.2429 0.2542 0.2542 0.2623 0.2767 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.60422941
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399672.89026084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82895822
PAW double counting = 61807.00458136 -60186.22991944
entropy T*S EENTRO = 0.00177384
eigenvalues EBANDS = -2597.56116626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68930818 eV
energy without entropy = -417.69108202 energy(sigma->0) = -417.68989946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) :-0.8526309E-05 (-0.9223862E-08)
number of electron 674.0000013 magnetization 0.0001476
augmentation part 200.1693062 magnetization 0.0004859
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.119678 electrons x Angstroem
Tr[quadrupol] -14397.506451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction 3.229571 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.88134006
Ewald energy TEWEN = 349817.60186222
-Hartree energ DENC = -399672.91073875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82901719
PAW double counting = 61807.00545267 -60186.23078876
entropy T*S EENTRO = 0.00177306
eigenvalues EBANDS = -2596.81786771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68931671 eV
energy without entropy = -417.69108977 energy(sigma->0) = -417.68990773
--------------------------------------------------------------------------------------------------------
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 -73.9542 2 -73.9524 3 -73.9558 4 -73.9483 5 -73.9499
6 -73.9319 7 -73.9499 8 -73.9497 9 -73.9326 10 -73.9476
11 -73.9489 12 -73.9486 13 -73.9329 14 -73.9461 15 -73.9478
16 -73.9318 17 -74.4661 18 -74.4598 19 -74.4698 20 -74.4556
21 -74.4638 22 -74.4571 23 -74.4607 24 -74.4333 25 -74.4659
26 -74.4699 27 -74.4557 28 -74.4384 29 -74.4800 30 -74.4722
31 -74.4337 32 -74.4744 33 -74.4486 34 -74.4371 35 -74.4632
36 -74.4482 37 -74.4433 38 -74.4502 39 -74.4507 40 -74.4439
41 -74.4470 42 -74.4573 43 -74.4544 44 -74.4506 45 -74.4487
46 -74.4543 47 -74.4507 48 -74.4415 49 -73.9977 50 -73.9166
51 -74.2437 52 -73.9255 53 -73.9242 54 -73.9439 55 -73.9191
56 -73.9576 57 -73.9191 58 -73.9227 59 -73.9388 60 -73.9519
61 -73.9533 62 -73.9362 63 -73.9606 64 -73.9519 65 -41.2161
66 -40.9934 67 -39.9685 68 -40.6910 69 -77.8617 70 -77.2233
71 -75.8527 72 -76.1612 73 -94.3790
E-fermi : -0.2803 XC(G=0): -5.1615 alpha+bet : -5.3790
Fermi energy: -0.2802505273
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9001 1.00000
2 -22.3200 1.00000
3 -21.5599 1.00000
4 -20.3227 1.00000
5 -10.3151 1.00000
6 -9.9398 1.00000
7 -9.8972 1.00000
8 -9.5764 1.00000
9 -8.5380 1.00000
10 -8.0671 1.00000
11 -8.0618 1.00000
12 -8.0612 1.00000
13 -8.0586 1.00000
14 -8.0520 1.00000
15 -8.0516 1.00000
16 -7.5311 1.00000
17 -7.4002 1.00000
18 -7.3654 1.00000
19 -7.1410 1.00000
20 -7.1276 1.00000
21 -7.1239 1.00000
22 -7.0306 1.00000
23 -6.9860 1.00000
24 -6.9821 1.00000
25 -6.9810 1.00000
26 -6.9673 1.00000
27 -6.9662 1.00000
28 -6.9643 1.00000
29 -6.9621 1.00000
30 -6.9615 1.00000
31 -6.7345 1.00000
32 -6.5234 1.00000
33 -6.5199 1.00000
34 -6.5102 1.00000
35 -6.2304 1.00000
36 -6.2203 1.00000
37 -6.2185 1.00000
38 -6.2170 1.00000
39 -6.2167 1.00000
40 -6.2154 1.00000
41 -6.2133 1.00000
42 -6.2117 1.00000
43 -6.2101 1.00000
44 -6.2098 1.00000
45 -6.2087 1.00000
46 -6.2060 1.00000
47 -6.2042 1.00000
48 -6.2036 1.00000
49 -6.2004 1.00000
50 -6.1364 1.00000
51 -6.1323 1.00000
52 -6.1176 1.00000
53 -6.1148 1.00000
54 -6.1054 1.00000
55 -6.0651 1.00000
56 -6.0587 1.00000
57 -6.0521 1.00000
58 -6.0513 1.00000
59 -6.0489 1.00000
60 -6.0430 1.00000
61 -5.9084 1.00000
62 -5.8611 1.00000
63 -5.8568 1.00000
64 -5.8561 1.00000
65 -5.8508 1.00000
66 -5.8447 1.00000
67 -5.7680 1.00000
68 -5.7364 1.00000
69 -5.7321 1.00000
70 -5.7308 1.00000
71 -5.7275 1.00000
72 -5.7266 1.00000
73 -5.6810 1.00000
74 -5.3881 1.00000
75 -5.3816 1.00000
76 -5.3788 1.00000
77 -5.3774 1.00000
78 -5.3760 1.00000
79 -5.3741 1.00000
80 -5.3088 1.00000
81 -5.2879 1.00000
82 -5.2835 1.00000
83 -5.2337 1.00000
84 -5.2227 1.00000
85 -5.2203 1.00000
86 -5.2193 1.00000
87 -5.2175 1.00000
88 -5.1976 1.00000
89 -5.1849 1.00000
90 -5.1833 1.00000
91 -5.1810 1.00000
92 -5.1778 1.00000
93 -5.1723 1.00000
94 -5.1693 1.00000
95 -4.9073 1.00000
96 -4.7864 1.00000
97 -4.7731 1.00000
98 -4.7700 1.00000
99 -4.7643 1.00000
100 -4.7612 1.00000
101 -4.7408 1.00000
102 -4.7212 1.00000
103 -4.7209 1.00000
104 -4.7165 1.00000
105 -4.7139 1.00000
106 -4.7108 1.00000
107 -4.7093 1.00000
108 -4.7065 1.00000
109 -4.7028 1.00000
110 -4.7024 1.00000
111 -4.6983 1.00000
112 -4.6915 1.00000
113 -4.6496 1.00000
114 -4.5794 1.00000
115 -4.5744 1.00000
116 -4.5714 1.00000
117 -4.5677 1.00000
118 -4.5663 1.00000
119 -4.5033 1.00000
120 -4.3097 1.00000
121 -4.2945 1.00000
122 -4.2881 1.00000
123 -4.2862 1.00000
124 -4.2786 1.00000
125 -4.2761 1.00000
126 -4.2728 1.00000
127 -4.2696 1.00000
128 -4.2647 1.00000
129 -4.2109 1.00000
130 -4.1911 1.00000
131 -4.1855 1.00000
132 -4.1721 1.00000
133 -4.1389 1.00000
134 -4.1291 1.00000
135 -4.1218 1.00000
136 -4.1191 1.00000
137 -4.1150 1.00000
138 -4.1131 1.00000
139 -4.0807 1.00000
140 -3.9825 1.00000
141 -3.9747 1.00000
142 -3.9692 1.00000
143 -3.9675 1.00000
144 -3.9646 1.00000
145 -3.9576 1.00000
146 -3.9538 1.00000
147 -3.9521 1.00000
148 -3.9390 1.00000
149 -3.8464 1.00000
150 -3.8447 1.00000
151 -3.7466 1.00000
152 -3.7419 1.00000
153 -3.7386 1.00000
154 -3.7357 1.00000
155 -3.7318 1.00000
156 -3.7174 1.00000
157 -3.6602 1.00000
158 -3.6534 1.00000
159 -3.6499 1.00000
160 -3.5086 1.00000
161 -3.4924 1.00000
162 -3.4909 1.00000
163 -3.4892 1.00000
164 -3.4870 1.00000
165 -3.4788 1.00000
166 -3.4165 1.00000
167 -3.4049 1.00000
168 -3.3912 1.00000
169 -3.3895 1.00000
170 -3.3799 1.00000
171 -3.3759 1.00000
172 -3.3701 1.00000
173 -3.3692 1.00000
174 -3.3258 1.00000
175 -3.3220 1.00000
176 -3.3111 1.00000
177 -3.3036 1.00000
178 -3.2985 1.00000
179 -3.2970 1.00000
180 -3.2947 1.00000
181 -3.2931 1.00000
182 -3.2914 1.00000
183 -3.2902 1.00000
184 -3.2872 1.00000
185 -3.2867 1.00000
186 -3.2853 1.00000
187 -3.2818 1.00000
188 -3.2802 1.00000
189 -3.2757 1.00000
190 -3.2728 1.00000
191 -3.2716 1.00000
192 -3.2690 1.00000
193 -3.2579 1.00000
194 -3.2047 1.00000
195 -3.1580 1.00000
196 -3.1576 1.00000
197 -3.1502 1.00000
198 -3.1469 1.00000
199 -3.1445 1.00000
200 -3.1392 1.00000
201 -3.1003 1.00000
202 -3.0969 1.00000
203 -3.0868 1.00000
204 -3.0759 1.00000
205 -3.0746 1.00000
206 -3.0479 1.00000
207 -3.0368 1.00000
208 -2.9991 1.00000
209 -2.9975 1.00000
210 -2.9900 1.00000
211 -2.9706 1.00000
212 -2.9693 1.00000
213 -2.9673 1.00000
214 -2.9525 1.00000
215 -2.9345 1.00000
216 -2.8765 1.00000
217 -2.7015 1.00000
218 -2.5933 1.00000
219 -2.5885 1.00000
220 -2.5852 1.00000
221 -2.5843 1.00000
222 -2.5805 1.00000
223 -2.5744 1.00000
224 -2.5141 1.00000
225 -2.5131 1.00000
226 -2.5101 1.00000
227 -2.5084 1.00000
228 -2.5076 1.00000
229 -2.5046 1.00000
230 -2.4706 1.00000
231 -2.4673 1.00000
232 -2.4624 1.00000
233 -2.4067 1.00000
234 -2.3976 1.00000
235 -2.3734 1.00000
236 -2.3231 1.00000
237 -2.3185 1.00000
238 -2.3125 1.00000
239 -2.3103 1.00000
240 -2.3085 1.00000
241 -2.2962 1.00000
242 -2.2403 1.00000
243 -2.2231 1.00000
244 -2.2183 1.00000
245 -2.2157 1.00000
246 -2.2121 1.00000
247 -2.1218 1.00000
248 -1.9706 1.00000
249 -1.9469 1.00000
250 -1.9395 1.00000
251 -1.9363 1.00000
252 -1.9171 1.00000
253 -1.9159 1.00000
254 -1.9140 1.00000
255 -1.8764 1.00000
256 -1.8634 1.00000
257 -1.8589 1.00000
258 -1.8450 1.00000
259 -1.8346 1.00000
260 -1.8313 1.00000
261 -1.8292 1.00000
262 -1.8265 1.00000
263 -1.8033 1.00000
264 -1.8003 1.00000
265 -1.7983 1.00000
266 -1.7965 1.00000
267 -1.7942 1.00000
268 -1.7886 1.00000
269 -1.6447 1.00000
270 -1.6383 1.00000
271 -1.6368 1.00000
272 -1.6224 1.00000
273 -1.6088 1.00000
274 -1.6063 1.00000
275 -1.5725 1.00000
276 -1.5655 1.00000
277 -1.5566 1.00000
278 -1.5527 1.00000
279 -1.5440 1.00000
280 -1.5252 1.00000
281 -1.5074 1.00000
282 -1.5036 1.00000
283 -1.4984 1.00000
284 -1.4946 1.00000
285 -1.4895 1.00000
286 -1.4827 1.00000
287 -1.4762 1.00000
288 -1.3577 1.00000
289 -1.3560 1.00000
290 -1.3430 1.00000
291 -1.3401 1.00000
292 -1.3365 1.00000
293 -1.3346 1.00000
294 -1.3191 1.00000
295 -1.2436 1.00000
296 -1.2392 1.00000
297 -1.2280 1.00000
298 -1.0501 1.00000
299 -1.0454 1.00000
300 -1.0194 1.00000
301 -0.8506 1.00000
302 -0.8420 1.00000
303 -0.8216 1.00000
304 -0.8169 1.00000
305 -0.8140 1.00000
306 -0.8109 1.00000
307 -0.7638 1.00000
308 -0.7611 1.00000
309 -0.7326 1.00000
310 -0.6259 1.00000
311 -0.6198 1.00000
312 -0.6169 1.00000
313 -0.6099 1.00000
314 -0.6083 1.00000
315 -0.5434 1.00000
316 -0.5107 1.00000
317 -0.5011 1.00000
318 -0.4427 1.00002
319 -0.4190 1.00031
320 -0.4167 1.00039
321 -0.4096 1.00078
322 -0.3113 0.92937
323 -0.3029 0.84319
324 -0.2586 0.16876
325 -0.2559 0.13754
326 -0.2424 0.02194
327 -0.2397 0.00731
328 -0.2375 -0.00273
329 -0.2368 -0.00547
330 -0.2355 -0.01065
331 -0.2325 -0.01981
332 -0.2304 -0.02476
333 -0.2295 -0.02664
334 -0.2272 -0.03040
335 -0.2084 -0.03033
336 -0.1891 -0.01353
337 -0.1865 -0.01170
338 -0.1842 -0.01024
339 -0.0378 -0.00000
340 -0.0290 -0.00000
341 -0.0211 -0.00000
342 -0.0147 -0.00000
343 -0.0101 -0.00000
344 -0.0061 -0.00000
345 -0.0031 -0.00000
346 -0.0025 -0.00000
347 0.0136 -0.00000
348 0.0151 -0.00000
349 0.0185 -0.00000
350 0.0222 -0.00000
351 0.0242 -0.00000
352 0.0271 -0.00000
353 0.1565 -0.00000
354 0.2871 -0.00000
355 0.2912 -0.00000
356 0.2995 -0.00000
357 0.3190 -0.00000
358 0.3198 -0.00000
359 0.3251 -0.00000
360 0.4201 -0.00000
361 0.6593 -0.00000
362 0.6632 -0.00000
363 0.7123 -0.00000
364 1.7608 0.00000
365 1.7752 0.00000
366 1.7770 0.00000
367 1.7792 0.00000
368 1.7818 0.00000
369 1.7826 0.00000
370 1.7838 0.00000
371 2.0546 0.00000
372 2.0669 0.00000
373 2.0918 0.00000
374 2.0998 0.00000
375 2.1065 0.00000
376 2.1111 0.00000
377 2.1207 0.00000
378 2.1311 0.00000
379 2.2671 0.00000
380 2.2996 0.00000
381 2.3032 0.00000
382 2.3139 0.00000
383 2.3195 0.00000
384 2.3272 0.00000
385 2.3606 0.00000
386 2.4490 0.00000
387 2.4556 0.00000
388 2.4871 0.00000
389 2.7892 0.00000
390 2.7954 0.00000
391 2.8022 0.00000
392 3.3959 0.00000
393 3.4208 0.00000
394 3.4254 0.00000
395 3.4327 0.00000
396 3.4501 0.00000
397 3.5295 0.00000
398 4.1328 0.00000
399 4.2265 0.00000
400 4.3016 0.00000
401 4.4018 0.00000
402 4.4225 0.00000
403 4.4969 0.00000
404 4.7158 0.00000
405 5.1196 0.00000
406 5.2036 0.00000
407 5.2378 0.00000
408 5.2601 0.00000
409 5.2788 0.00000
410 5.3021 0.00000
411 5.3223 0.00000
412 5.3777 0.00000
413 5.4855 0.00000
414 5.5639 0.00000
415 5.6493 0.00000
416 5.7228 0.00000
417 5.7848 0.00000
418 5.8122 0.00000
419 5.8365 0.00000
420 5.9115 0.00000
421 5.9503 0.00000
422 5.9820 0.00000
423 6.1142 0.00000
424 6.2276 0.00000
425 6.2953 0.00000
426 6.3271 0.00000
427 6.3563 0.00000
428 6.3882 0.00000
429 6.4194 0.00000
430 6.5309 0.00000
431 6.7011 0.00000
432 6.7988 0.00000
433 6.8101 0.00000
434 6.8526 0.00000
435 6.8745 0.00000
436 6.9753 0.00000
437 7.0173 0.00000
438 7.0845 0.00000
439 7.1051 0.00000
440 7.1210 0.00000
441 7.1612 0.00000
442 7.1731 0.00000
443 7.2474 0.00000
444 7.2879 0.00000
445 7.3423 0.00000
446 7.3728 0.00000
447 7.4403 0.00000
448 7.4942 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.9000 1.00000
2 -22.3198 1.00000
3 -21.5597 1.00000
4 -20.3226 1.00000
5 -10.3149 1.00000
6 -9.9390 1.00000
7 -9.6550 1.00000
8 -9.5757 1.00000
9 -8.9747 1.00000
10 -8.3672 1.00000
11 -8.3632 1.00000
12 -8.2982 1.00000
13 -7.6745 1.00000
14 -7.5131 1.00000
15 -7.4738 1.00000
16 -7.4625 1.00000
17 -7.3439 1.00000
18 -7.1677 1.00000
19 -7.1494 1.00000
20 -7.1414 1.00000
21 -7.1318 1.00000
22 -7.1236 1.00000
23 -6.9674 1.00000
24 -6.9568 1.00000
25 -6.9012 1.00000
26 -6.8211 1.00000
27 -6.7982 1.00000
28 -6.7925 1.00000
29 -6.7480 1.00000
30 -6.7335 1.00000
31 -6.7200 1.00000
32 -6.6278 1.00000
33 -6.6120 1.00000
34 -6.5877 1.00000
35 -6.5172 1.00000
36 -6.5112 1.00000
37 -6.4999 1.00000
38 -6.4083 1.00000
39 -6.3970 1.00000
40 -6.3926 1.00000
41 -6.3724 1.00000
42 -6.3676 1.00000
43 -6.2657 1.00000
44 -6.2595 1.00000
45 -6.2442 1.00000
46 -6.2057 1.00000
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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) -37.65473
E6 (eV) : -19.8963
E8 (eV) : -17.7584
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385440.15173384688.53333************ -211.37376 296.08296 153.67866
Hartree395603.06488395004.43360************ -87.31195 202.74368 182.16851
E(xc) -2990.87518 -2991.56548 -3010.47632 -0.50210 0.34179 -0.19886
Local ************************799064.95670 272.12221 -492.09715 -344.68626
n-local 309.60606 309.68165 246.53390 -0.50811 0.50517 -0.74459
augment 3336.06834 3337.14130 3449.89071 1.26773 -0.81667 0.51277
Kinetic 9853.54065 9859.12936 10171.61181 26.25015 -6.82567 10.34854
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62649 -39.56213 -26.57184 0.00101 -0.01856 -0.03450
-------------------------------------------------------------------------------------
Total -66.45805 -65.14468 3.80810 -0.05483 -0.08444 1.04426
in kB -34.42906 -33.74865 1.97281 -0.02840 -0.04375 0.54099
external pressure = -22.07 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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.407E+00 -.646E+00 0.105E+04 -.409E+00 0.628E+00 -.105E+04 0.264E-02 0.450E-02 -.344E+00 0.295E-03 -.776E-04 -.169E-01
-.156E+01 -.261E+00 0.105E+04 0.158E+01 0.265E+00 -.105E+04 -.140E-01 -.404E-02 -.329E+00 0.918E-04 -.450E-03 -.170E-01
-.191E+01 -.154E+01 0.105E+04 0.190E+01 0.155E+01 -.105E+04 0.553E-02 -.117E-01 -.317E+00 -.665E-04 -.459E-05 -.169E-01
0.335E+01 -.294E+00 0.105E+04 -.335E+01 0.281E+00 -.105E+04 0.157E-01 -.670E-02 -.266E+00 0.279E-05 -.852E-04 -.171E-01
-.739E-01 0.203E+01 0.105E+04 0.455E-01 -.201E+01 -.105E+04 0.201E-01 -.193E-01 -.336E+00 0.497E-04 0.318E-03 -.169E-01
0.299E+01 0.310E+01 0.105E+04 -.299E+01 -.307E+01 -.105E+04 -.959E-02 -.919E-02 -.287E+00 -.761E-04 -.496E-07 -.171E-01
0.365E+00 -.261E+00 0.105E+04 -.347E+00 0.297E+00 -.105E+04 -.750E-02 -.343E-01 -.329E+00 -.310E-03 0.310E-03 -.169E-01
-.134E+00 0.481E+00 0.105E+04 0.222E+00 -.428E+00 -.105E+04 -.420E-01 -.323E-01 -.363E+00 -.135E-03 -.101E-03 -.171E-01
-.291E+01 -.579E+00 0.106E+04 0.290E+01 0.603E+00 -.106E+04 0.130E-01 -.202E-01 -.340E+00 -.374E-04 -.378E-03 -.172E-01
-.580E+00 -.359E+01 0.106E+04 0.584E+00 0.357E+01 -.106E+04 0.150E-02 0.183E-01 -.361E+00 -.380E-03 0.170E-03 -.170E-01
0.112E+01 -.104E+01 0.106E+04 -.115E+01 0.103E+01 -.106E+04 0.271E-02 -.222E-02 -.266E+00 -.582E-04 -.716E-05 -.172E-01
0.194E+01 -.170E+01 0.106E+04 -.195E+01 0.165E+01 -.106E+04 0.105E-01 0.173E-01 -.341E+00 0.152E-03 0.850E-04 -.170E-01
-.281E+01 0.186E+01 0.106E+04 0.281E+01 -.185E+01 -.106E+04 0.216E-01 -.212E-01 -.378E+00 0.778E-04 -.140E-03 -.171E-01
-.205E+00 0.154E+01 0.105E+04 0.197E+00 -.153E+01 -.105E+04 0.129E-01 -.165E-01 -.344E+00 0.316E-03 0.217E-03 -.170E-01
-.133E+00 0.309E+01 0.106E+04 0.625E-01 -.306E+01 -.106E+04 0.378E-01 -.166E-01 -.347E+00 0.133E-03 0.163E-04 -.172E-01
-.207E+00 -.117E+01 0.106E+04 0.221E+00 0.118E+01 -.106E+04 -.732E-02 -.120E-01 -.340E+00 -.542E-04 0.120E-03 -.169E-01
0.192E+01 0.128E+02 -.758E+03 -.213E+01 -.127E+02 0.758E+03 0.217E+00 -.108E+00 0.135E+00 0.145E-04 -.112E-03 -.174E-01
0.112E+02 -.122E+02 -.770E+03 -.112E+02 0.121E+02 0.770E+03 0.430E-02 0.162E+00 0.220E+00 0.251E-04 0.146E-03 -.175E-01
0.158E+02 0.844E+01 -.789E+03 -.155E+02 -.828E+01 0.789E+03 -.278E+00 -.165E+00 0.518E-01 -.624E-04 -.142E-03 -.176E-01
0.624E+01 -.515E+01 -.779E+03 -.622E+01 0.514E+01 0.779E+03 -.211E-01 0.127E-02 0.441E+00 0.105E-03 -.387E-04 -.175E-01
-.218E+01 0.141E+02 -.775E+03 0.223E+01 -.141E+02 0.774E+03 -.455E-01 -.262E-01 0.519E+00 0.986E-04 0.102E-03 -.174E-01
-.751E+00 -.369E+00 -.787E+03 0.771E+00 0.371E+00 0.787E+03 -.144E-01 0.351E-02 0.467E+00 0.883E-04 0.136E-03 -.173E-01
0.407E+01 0.115E+02 -.778E+03 -.406E+01 -.115E+02 0.778E+03 -.126E-02 0.142E-02 0.438E+00 -.502E-04 0.882E-04 -.174E-01
0.496E+01 -.520E+01 -.779E+03 -.492E+01 0.520E+01 0.779E+03 -.449E-01 0.491E-02 0.527E+00 0.254E-03 0.838E-04 -.174E-01
-.108E+02 -.722E+01 -.776E+03 0.108E+02 0.721E+01 0.776E+03 0.562E-02 0.431E-02 0.453E+00 0.373E-04 -.139E-03 -.173E-01
-.132E+02 0.885E+01 -.753E+03 0.132E+02 -.893E+01 0.753E+03 -.448E-03 0.734E-01 0.528E+00 0.742E-04 -.273E-03 -.175E-01
-.667E+01 -.126E+02 -.747E+03 0.666E+01 0.126E+02 0.746E+03 0.157E-01 -.156E-01 0.409E+00 -.165E-03 0.420E-04 -.174E-01
-.330E+01 0.382E+01 -.777E+03 0.333E+01 -.386E+01 0.777E+03 -.355E-01 0.400E-01 0.529E+00 -.265E-04 -.345E-03 -.177E-01
-.526E+01 -.834E+01 -.781E+03 0.526E+01 0.833E+01 0.781E+03 -.276E-02 0.133E-01 0.462E+00 -.216E-03 0.222E-03 -.173E-01
0.195E+01 0.164E+01 -.783E+03 -.198E+01 -.161E+01 0.782E+03 0.345E-01 -.364E-01 0.514E+00 -.249E-03 -.414E-05 -.176E-01
0.992E+00 -.135E+02 -.770E+03 -.106E+01 0.135E+02 0.770E+03 0.635E-01 -.225E-01 0.551E+00 -.124E-03 0.229E-03 -.175E-01
-.385E+01 0.426E+01 -.789E+03 0.385E+01 -.426E+01 0.789E+03 0.906E-02 0.750E-02 0.384E+00 0.202E-03 -.104E-04 -.174E-01
-.368E+02 0.218E+02 -.242E+04 0.373E+02 -.219E+02 0.242E+04 -.484E+00 0.872E-01 0.107E+01 0.594E-04 -.873E-04 -.549E-02
0.574E+01 0.780E+02 -.257E+04 -.557E+01 -.783E+02 0.256E+04 -.178E+00 0.348E+00 0.982E+00 0.132E-03 -.641E-04 -.531E-02
0.598E+02 0.230E+02 -.244E+04 -.600E+02 -.231E+02 0.244E+04 0.165E+00 0.159E+00 0.207E+01 0.181E-03 -.145E-04 -.488E-02
-.312E+02 0.537E+02 -.260E+04 0.312E+02 -.537E+02 0.260E+04 -.308E-02 0.272E-01 0.677E+00 0.140E-03 -.107E-03 -.522E-02
0.107E+02 -.829E+02 -.252E+04 -.105E+02 0.834E+02 0.252E+04 -.179E+00 -.415E+00 0.824E+00 0.448E-04 0.178E-03 -.544E-02
0.489E+01 -.212E+02 -.263E+04 -.490E+01 0.212E+02 0.263E+04 0.155E-01 0.284E-02 0.923E+00 0.838E-04 0.211E-03 -.536E-02
0.428E+02 -.477E+02 -.258E+04 -.430E+02 0.480E+02 0.258E+04 0.142E+00 -.248E+00 0.727E+00 0.899E-04 0.232E-03 -.536E-02
0.172E+01 0.114E+02 -.263E+04 -.172E+01 -.114E+02 0.263E+04 -.343E-02 0.277E-01 0.947E+00 0.834E-04 0.133E-03 -.519E-02
0.315E+02 0.403E+02 -.261E+04 -.317E+02 -.407E+02 0.260E+04 0.182E+00 0.349E+00 0.118E+01 -.320E-04 -.180E-03 -.538E-02
0.350E+02 0.724E+01 -.260E+04 -.354E+02 -.723E+01 0.260E+04 0.370E+00 -.111E-01 0.107E+01 -.760E-04 -.920E-04 -.538E-02
-.692E+01 0.169E+02 -.263E+04 0.691E+01 -.169E+02 0.263E+04 0.520E-02 0.799E-03 0.969E+00 -.244E-03 -.268E-03 -.537E-02
-.535E+02 0.103E+02 -.258E+04 0.536E+02 -.103E+02 0.258E+04 -.741E-01 -.712E-02 0.809E+00 -.167E-03 -.215E-03 -.520E-02
-.560E+01 0.197E+01 -.263E+04 0.560E+01 -.203E+01 0.263E+04 -.351E-02 0.567E-01 0.983E+00 0.374E-04 0.549E-04 -.522E-02
-.439E+02 -.573E+02 -.257E+04 0.439E+02 0.573E+02 0.257E+04 -.100E-01 0.312E-01 0.518E+00 -.121E-03 0.299E-04 -.508E-02
-.910E+00 -.316E+02 -.262E+04 0.944E+00 0.316E+02 0.262E+04 -.336E-01 0.203E-01 0.955E+00 -.205E-03 0.287E-04 -.534E-02
-.110E+02 -.212E+02 -.262E+04 0.109E+02 0.212E+02 0.262E+04 0.322E-01 -.283E-03 0.978E+00 -.203E-04 0.169E-03 -.518E-02
-.484E+02 0.884E+02 -.274E+03 0.524E+02 -.953E+02 0.272E+03 -.400E+01 0.693E+01 0.144E+01 0.148E-04 0.196E-05 0.539E-03
-.472E+02 -.671E+02 -.253E+03 0.509E+02 0.728E+02 0.249E+03 -.370E+01 -.571E+01 0.401E+01 0.102E-04 -.276E-05 0.527E-03
-.367E+02 0.135E+01 -.314E+03 0.437E+02 -.110E+01 0.316E+03 -.704E+01 -.267E+00 -.175E+01 0.124E-03 0.367E-05 0.541E-03
0.523E+02 -.795E+02 -.324E+03 -.558E+02 0.868E+02 0.326E+03 0.347E+01 -.731E+01 -.146E+01 -.249E-04 0.912E-04 0.534E-03
0.306E+01 0.288E+02 -.169E+04 -.341E+02 -.235E+02 0.172E+04 0.308E+02 -.535E+01 -.231E+02 0.213E-03 0.204E-04 0.339E-02
0.142E+03 0.608E+02 -.187E+04 -.160E+03 -.978E+02 0.186E+04 0.184E+02 0.371E+02 0.403E+01 0.103E-03 -.730E-04 0.332E-02
-.315E+03 0.303E+02 -.144E+04 0.362E+03 -.319E+02 0.143E+04 -.474E+02 0.176E+01 0.759E+01 -.355E-04 -.249E-04 0.307E-02
0.138E+03 -.243E+03 -.143E+04 -.160E+03 0.285E+03 0.144E+04 0.224E+02 -.415E+02 -.163E+02 0.210E-05 -.638E-05 0.305E-02
0.906E+02 0.182E+03 -.146E+04 -.951E+02 -.190E+03 0.146E+04 0.582E+01 0.757E+01 -.195E+01 0.306E-04 0.308E-05 0.308E-02
-----------------------------------------------------------------------------------------------
-.187E+02 0.667E+01 0.289E+02 -.995E-13 -.227E-12 -.107E-10 0.187E+02 -.667E+01 -.282E+02 0.429E-03 0.190E-05 -.696E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08035 6.39884 29.04458 -0.005013 0.005047 -0.098388
9.69492 8.79848 29.04405 -0.000570 -0.003389 -0.099277
8.30949 6.39892 29.04435 0.003771 0.005488 -0.099309
6.92313 8.79925 29.04216 -0.002113 0.003367 -0.121105
12.46634 3.99785 29.04643 -0.002826 -0.001267 -0.085204
11.08002 1.59768 29.04328 -0.008774 -0.000078 -0.117453
9.69503 3.99781 29.04282 -0.000877 -0.002898 -0.118616
2.76545 1.59794 29.04669 -0.004756 0.002701 -0.090093
15.23799 8.80002 29.04244 -0.001763 0.010231 -0.112947
13.85201 6.39903 29.04513 -0.002965 0.005825 -0.086674
12.46658 8.79892 29.04288 0.000918 0.003521 -0.114623
5.53723 6.39911 29.04431 0.000354 0.005848 -0.089442
8.30991 1.59711 29.04309 0.007541 -0.001392 -0.118024
6.92356 3.99775 29.04431 0.003435 0.000726 -0.089012
5.53748 1.59719 29.04600 0.002177 -0.001675 -0.088646
4.15107 3.99788 29.04556 -0.003018 0.001662 -0.099795
12.46645 7.19705 2.27392 0.000804 -0.013779 0.049175
11.08184 4.79828 2.27384 0.010384 -0.000216 0.043322
9.69534 7.19786 2.27608 0.002682 -0.004594 0.075466
13.85509 4.79593 2.28118 0.020092 -0.019694 0.112382
11.08005 9.59823 2.27398 -0.008248 -0.003124 0.046541
4.15115 2.40008 2.28151 -0.010985 0.016326 0.099757
8.31053 9.59904 2.27303 0.010124 0.001680 0.038803
12.47208 2.40009 2.27883 0.045102 0.021045 0.079468
8.30970 4.79829 2.27178 0.003386 0.003120 0.038120
6.92408 7.19860 2.27192 0.005443 -0.001209 0.044696
5.53528 4.79655 2.27682 -0.020909 -0.014763 0.086062
15.23828 7.19515 2.27356 -0.000087 -0.038660 0.059345
9.69649 2.39656 2.27345 0.013828 -0.009089 0.044135
13.85321 9.59952 2.27324 0.005630 0.002937 0.041993
6.92016 2.39858 2.27453 -0.032316 0.011668 0.054472
16.62477 9.60033 2.27179 0.006674 0.005571 0.034024
5.52758 3.19612 4.54087 0.002778 -0.000632 0.045916
4.15377 5.58759 4.54497 0.003289 0.007856 0.055019
2.77970 3.20019 4.55938 -0.003293 -0.000936 0.057701
12.46706 5.59399 4.52977 -0.001716 0.000494 0.055795
6.92864 0.79446 4.52319 0.001422 0.004385 0.045374
11.08533 7.99390 4.52657 0.005172 0.006000 0.042701
4.15260 0.78900 4.52828 -0.000230 0.001780 0.054538
13.85774 7.99564 4.52071 0.001362 0.002433 0.044860
9.69694 5.59015 4.52901 -0.000807 -0.005479 0.043029
8.31550 3.18670 4.51523 -0.002995 0.001062 0.041708
6.92821 5.59839 4.52001 0.000229 -0.000920 0.049138
11.08660 3.19041 4.52310 -0.003436 0.000996 0.050712
8.30946 7.99466 4.52653 -0.005848 0.002800 0.044945
1.38058 0.79592 4.52278 -0.001584 0.000875 0.044578
5.53600 7.99932 4.51679 -0.001693 -0.000313 0.045176
9.69801 0.79301 4.53189 0.000867 0.002718 0.039883
6.94747 3.98514 6.78016 0.000087 0.000450 -0.024892
5.54813 1.56520 6.81972 -0.002547 0.011146 0.000082
4.14923 3.98272 6.88751 0.003715 -0.003946 -0.056310
8.31605 1.58330 6.83734 -0.001959 0.005006 -0.002633
5.55222 6.40858 6.81123 -0.007205 -0.013545 0.007897
15.24202 8.79071 6.82976 0.001115 0.005006 -0.012568
13.84416 6.40439 6.82278 0.005777 -0.006337 -0.003056
12.47168 8.78665 6.82807 -0.002059 0.002976 -0.013058
2.76031 1.56643 6.82490 0.003386 0.009458 0.000716
12.44847 3.98933 6.82745 0.006287 -0.000640 -0.006379
11.08263 1.58571 6.83125 -0.006220 -0.000007 -0.007681
9.70214 3.98649 6.83125 -0.007091 0.004962 -0.002921
9.69864 8.78156 6.82966 -0.004839 0.000573 -0.013816
8.31767 6.39017 6.83890 -0.008898 -0.007561 0.012704
6.92697 8.78740 6.82635 0.000117 -0.002042 -0.014736
11.08049 6.38937 6.83198 -0.003557 -0.000018 -0.014576
7.30806 3.40086 9.54446 0.008429 0.076633 -0.079662
7.28809 4.93008 9.21659 0.054116 0.019953 -0.143907
5.20024 4.17642 9.37688 -0.088644 -0.022876 -0.116324
3.83914 4.98967 9.31219 -0.024098 -0.052477 0.013412
6.81136 4.23014 9.72750 -0.194512 -0.059909 -0.817668
4.22784 4.10798 9.13563 -0.173226 0.034304 0.029808
8.53698 4.45344 11.74389 -0.875861 0.185282 0.404980
6.46712 5.70246 12.42452 -0.016744 0.303520 -0.226909
7.08319 4.47077 11.97971 1.303786 -0.503966 1.007273
-----------------------------------------------------------------------------------
total drift: 0.000955 0.000708 -0.002132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3440457941 eV
energy without entropy= -455.3458188519 energy(sigma->0) = -455.34463681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.216 7.203 7.794
2 0.376 0.216 7.203 7.794
3 0.376 0.216 7.203 7.794
4 0.376 0.215 7.204 7.794
5 0.376 0.215 7.203 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.215 7.203 7.794
8 0.376 0.215 7.203 7.794
9 0.375 0.215 7.205 7.795
10 0.375 0.215 7.203 7.794
11 0.376 0.215 7.204 7.794
12 0.376 0.215 7.203 7.794
13 0.376 0.215 7.205 7.795
14 0.376 0.215 7.203 7.794
15 0.375 0.215 7.203 7.794
16 0.376 0.215 7.203 7.795
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 7.839
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 0.276 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 7.839
30 0.366 0.275 7.197 7.838
31 0.365 0.274 7.202 7.842
32 0.366 0.276 7.197 7.839
33 0.366 0.274 7.197 7.837
34 0.365 0.273 7.197 7.835
35 0.366 0.274 7.193 7.833
36 0.365 0.273 7.198 7.837
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.836
42 0.367 0.274 7.198 7.839
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.198 7.838
45 0.365 0.272 7.199 7.837
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.839
48 0.366 0.273 7.199 7.838
49 0.377 0.224 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.237 7.169 7.760
52 0.376 0.215 7.204 7.795
53 0.376 0.215 7.213 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 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.215 7.200 7.792
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.148 0.612 0.348 2.108
66 1.140 0.622 0.343 2.106
67 1.137 0.715 0.336 2.187
68 1.166 0.621 0.348 2.135
69 0.147 0.643 0.000 0.790
70 0.147 0.639 0.000 0.786
71 0.155 0.622 0.000 0.777
72 0.155 0.623 0.000 0.779
73 0.524 0.691 0.109 1.324
--------------------------------------------------
tot 29.43 21.48 462.33 513.24
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): 6125.253
User time (sec): 4819.080
System time (sec): 1306.173
Elapsed time (sec): 6136.821
Maximum memory used (kb): 223280.
Average memory used (kb): N/A
Minor page faults: 192557
Major page faults: 9
Voluntary context switches: 3794