iterations/neb1_max1_image01_iter12_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 12:53:44
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 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.416 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.416 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 2 2.77 3 2.77 9 2.77 32 2.80 26 2.80
23 2.80
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 2.79 24 2.80
20 2.81
6 0.916 0.166 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 32 2.80 29 2.80
24 2.81
7 0.666 0.416 0.999- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.80 29 2.80
18 2.80
8 0.166 0.166 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.80
22 2.81
9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80
28 2.81
10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.80 17 2.80
20 2.81
11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80
17 2.80
12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80
27 2.80
13 0.667 0.166 0.999- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.416 0.416 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80
27 2.80
15 0.416 0.166 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.80
22 2.81
16 0.166 0.416 0.999- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.80
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.500 0.750 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.000 0.499 0.079- 36 2.75 22 2.76 34 2.76 24 2.76 27 2.76 28 2.77 35 2.77 18 2.77
17 2.78 16 2.80 5 2.81 10 2.81
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77
21 2.78 16 2.80 8 2.81 15 2.81
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.79 2 2.80 4 2.80
24 0.000 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.78 8 2.80 5 2.80 6 2.81
25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 3 2.80 14 2.80 7 2.80
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.80 12 2.80 4 2.80
27 0.249 0.500 0.079- 43 2.76 20 2.76 34 2.76 22 2.76 33 2.77 28 2.77 31 2.77 25 2.78
26 2.78 16 2.80 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 34 2.78 30 2.78
32 2.78 10 2.80 12 2.80 9 2.81
29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.80 13 2.80 7 2.80
30 0.750 1.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.79 14 2.80 13 2.80
32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 9 2.80 4 2.80
33 0.332 0.333 0.156- 35 2.75 22 2.76 34 2.76 27 2.77 49 2.77 31 2.77 39 2.77 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 2.76 27 2.76 36 2.77 43 2.77 28 2.78 40 2.78
47 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 20 2.77 36 2.77 39 2.77 44 2.78 46 2.78
24 2.78 58 2.79 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.78
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.76 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.333 0.583 0.156- 25 2.75 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 49 2.77 47 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 18 2.76 46 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 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.75 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.156- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.80 63 2.81
48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.76 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.419 0.415 0.233- 66 2.63 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 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 37 2.79 57 2.79 39 2.79 51 2.79 49 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.65 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 2.83
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 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 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.81
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.665 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81
43 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 54 2.77 62 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.665 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.481 0.353 0.329- 69 0.99 66 1.58 67 2.25
66 0.400 0.514 0.317- 69 1.00 65 1.58 67 2.23 49 2.63
67 0.251 0.434 0.323- 70 1.01 68 1.59 66 2.23 65 2.25 51 2.71
68 0.086 0.518 0.321- 70 0.98 67 1.59 51 2.65
69 0.391 0.440 0.334- 65 0.99 66 1.00
70 0.167 0.426 0.314- 68 0.98 67 1.01
71 0.536 0.466 0.405-
72 0.287 0.595 0.427-
73 0.407 0.464 0.415-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
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)
0.666259730 0.666535890 0.999459280
0.416379750 0.916415190 0.999445680
0.416372600 0.666541960 0.999452120
0.166313900 0.916523350 0.999338120
0.916311390 0.416433760 0.999527930
0.916222680 0.166440870 0.999368700
0.666372820 0.416430620 0.999358920
0.166291150 0.166489480 0.999526460
0.916214070 0.916677880 0.999361950
0.916239430 0.666589990 0.999490240
0.666337940 0.916501720 0.999368360
0.166299360 0.666585180 0.999466560
0.666529900 0.166392950 0.999364700
0.416438630 0.416442040 0.999469820
0.416436820 0.166399790 0.999510450
0.166317310 0.416465450 0.999463250
0.749782580 0.749547280 0.078442960
0.749811210 0.499844040 0.078424560
0.499780880 0.749700390 0.078576790
0.000275070 0.499400210 0.078837930
0.499601170 0.999709890 0.078436130
0.249359480 0.250208390 0.078804720
0.249874010 0.999811760 0.078389900
0.000248820 0.250193630 0.078668270
0.499730490 0.499884910 0.078353380
0.249818710 0.749794860 0.078370420
0.249459610 0.499507690 0.078647430
0.000009550 0.749141550 0.078469930
0.750021040 0.249562860 0.078411070
0.749759510 0.999903250 0.078404000
0.499114990 0.249972170 0.078481240
0.999645020 0.999981430 0.078345350
0.332221910 0.332926220 0.156295520
0.083808710 0.581995300 0.156471060
0.084169380 0.333368860 0.156930260
0.833296120 0.582680550 0.155944650
0.583685310 0.082833530 0.155706300
0.583696390 0.832666220 0.155819590
0.333566470 0.082268580 0.155885230
0.833673290 0.832796460 0.155637040
0.583638750 0.582257260 0.155906790
0.584177840 0.331965450 0.155448800
0.333464160 0.583096780 0.155636010
0.833896930 0.332359360 0.155714000
0.333246780 0.832703500 0.155835610
0.083156330 0.082950790 0.155685930
0.082876430 0.833141460 0.155520110
0.833530800 0.082658710 0.156010720
0.419350690 0.415105720 0.233338930
0.419028200 0.163130770 0.234681160
0.167199100 0.414708190 0.236878710
0.667718550 0.165013420 0.235301890
0.167266320 0.667321220 0.234469140
0.917127990 0.915610070 0.235020150
0.915400550 0.666978340 0.234807010
0.667465900 0.915171620 0.234952210
0.167523430 0.163221230 0.234836450
0.915246780 0.415520440 0.234919440
0.917123650 0.165189370 0.235066880
0.667511150 0.415268410 0.235104300
0.417592770 0.914630080 0.235003110
0.417541580 0.665455070 0.235415810
0.167316670 0.915213980 0.234898610
0.666802990 0.665496660 0.235083600
0.480910440 0.353297920 0.328905980
0.399681200 0.514055370 0.316859430
0.251145420 0.433956680 0.322667800
0.086142250 0.517501670 0.320686490
0.391194330 0.440016940 0.333517470
0.167036210 0.426134460 0.314299720
0.535727180 0.466497330 0.404716490
0.286646560 0.595050670 0.427452480
0.406729060 0.464074330 0.415413890
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)
0.66625973 0.66653589 0.99945928
0.41637975 0.91641519 0.99944568
0.41637260 0.66654196 0.99945212
0.16631390 0.91652335 0.99933812
0.91631139 0.41643376 0.99952793
0.91622268 0.16644087 0.99936870
0.66637282 0.41643062 0.99935892
0.16629115 0.16648948 0.99952646
0.91621407 0.91667788 0.99936195
0.91623943 0.66658999 0.99949024
0.66633794 0.91650172 0.99936836
0.16629936 0.66658518 0.99946656
0.66652990 0.16639295 0.99936470
0.41643863 0.41644204 0.99946982
0.41643682 0.16639979 0.99951045
0.16631731 0.41646545 0.99946325
0.74978258 0.74954728 0.07844296
0.74981121 0.49984404 0.07842456
0.49978088 0.74970039 0.07857679
0.00027507 0.49940021 0.07883793
0.49960117 0.99970989 0.07843613
0.24935948 0.25020839 0.07880472
0.24987401 0.99981176 0.07838990
0.00024882 0.25019363 0.07866827
0.49973049 0.49988491 0.07835338
0.24981871 0.74979486 0.07837042
0.24945961 0.49950769 0.07864743
0.00000955 0.74914155 0.07846993
0.75002104 0.24956286 0.07841107
0.74975951 0.99990325 0.07840400
0.49911499 0.24997217 0.07848124
0.99964502 0.99998143 0.07834535
0.33222191 0.33292622 0.15629552
0.08380871 0.58199530 0.15647106
0.08416938 0.33336886 0.15693026
0.83329612 0.58268055 0.15594465
0.58368531 0.08283353 0.15570630
0.58369639 0.83266622 0.15581959
0.33356647 0.08226858 0.15588523
0.83367329 0.83279646 0.15563704
0.58363875 0.58225726 0.15590679
0.58417784 0.33196545 0.15544880
0.33346416 0.58309678 0.15563601
0.83389693 0.33235936 0.15571400
0.33324678 0.83270350 0.15583561
0.08315633 0.08295079 0.15568593
0.08287643 0.83314146 0.15552011
0.83353080 0.08265871 0.15601072
0.41935069 0.41510572 0.23333893
0.41902820 0.16313077 0.23468116
0.16719910 0.41470819 0.23687871
0.66771855 0.16501342 0.23530189
0.16726632 0.66732122 0.23446914
0.91712799 0.91561007 0.23502015
0.91540055 0.66697834 0.23480701
0.66746590 0.91517162 0.23495221
0.16752343 0.16322123 0.23483645
0.91524678 0.41552044 0.23491944
0.91712365 0.16518937 0.23506688
0.66751115 0.41526841 0.23510430
0.41759277 0.91463008 0.23500311
0.41754158 0.66545507 0.23541581
0.16731667 0.91521398 0.23489861
0.66680299 0.66549666 0.23508360
0.48091044 0.35329792 0.32890598
0.39968120 0.51405537 0.31685943
0.25114542 0.43395668 0.32266780
0.08614225 0.51750167 0.32068649
0.39119433 0.44001694 0.33351747
0.16703621 0.42613446 0.31429972
0.53572718 0.46649733 0.40471649
0.28664656 0.59505067 0.42745248
0.40672906 0.46407433 0.41541389
position of ions in cartesian coordinates (Angst):
11.08166331 6.39976902 29.03670090
9.69646236 8.79899436 29.03630579
8.31122335 6.39982730 29.03649289
6.92460689 8.80003287 29.03318091
12.46753240 3.99840416 29.03869535
11.08072581 1.59808817 29.03406933
9.69647108 3.99837401 29.03378520
2.76657944 1.59855490 29.03865264
15.23953167 8.80151659 29.03387323
13.85346313 6.40028846 29.03760036
12.46820348 8.79982518 29.03405946
5.53892595 6.40024228 29.03691240
8.31214130 1.59762807 29.03395312
6.92553903 3.99848366 29.03700711
5.53942226 1.59769374 29.03818751
4.15259875 3.99870843 29.03681624
12.46784227 7.19680595 2.27895704
11.08394228 4.79927105 2.27842248
9.69694720 7.19827604 2.28284513
2.77144974 4.79500960 2.29043188
11.08086992 9.59875151 2.27875862
4.15164129 2.40238512 2.28946704
8.31273460 9.59972962 2.27741552
1.38969451 2.40224340 2.28550284
8.31154892 4.79966346 2.27635453
6.92616532 7.19918310 2.27684958
5.53472961 4.79604157 2.28489739
4.15293457 7.19291032 2.27974059
9.69884745 2.39618704 2.27803056
13.85542229 9.60060806 2.27782516
6.91934617 2.40011704 2.28006917
16.62631132 9.60135871 2.27612124
5.52887091 3.19660342 4.54076155
4.15544060 5.58804941 4.54586141
2.78119108 3.20085345 4.55920227
12.46873117 5.59462887 4.53056793
6.93044416 0.79532920 4.52364329
11.08722699 7.99487553 4.52693463
4.15426983 0.78990482 4.52884163
13.85941784 7.99612603 4.52163112
9.69845840 5.59056463 4.52946800
8.31695512 3.18737855 4.51616229
6.92945159 5.59862531 4.52160119
11.08774930 3.19116070 4.52386699
8.31072388 7.99523347 4.52740005
1.38177946 0.79645508 4.52305149
5.53732067 7.99943856 4.51823402
9.69948700 0.79365066 4.53248742
6.95041692 3.98565293 6.77905829
5.55003098 1.56630613 6.81805331
4.15263379 3.98183603 6.88189743
8.31767239 1.58438246 6.83608701
5.55372674 6.40730939 6.81189362
15.24374485 8.79126397 6.82790178
13.84631535 6.40401722 6.82170955
12.47333572 8.78705418 6.82592796
2.76212423 1.56717468 6.82256486
12.45066623 3.98963488 6.82497592
11.08377715 1.58607185 6.82925940
9.70264898 3.98721501 6.83034654
9.70001533 8.78185456 6.82740673
8.31815859 6.38939148 6.83939666
6.92846607 8.78746090 6.82437075
11.08192546 6.38979081 6.82974516
7.29029527 3.39220305 9.55551142
7.28086569 4.93572166 9.20553011
5.19004128 4.16665112 9.37427726
3.82379511 4.96881144 9.31671543
6.77634428 4.22483893 9.68948632
4.21416880 4.09154579 9.13116437
8.52555824 4.47909138 11.75798945
6.47665534 5.71340103 12.41852476
7.08193721 4.45582685 12.06877470
--------------------------------------------------------------------------------------------------------
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 4753 (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) : 0.4215380E+04 (-0.2538107E+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 249,
dipolmoment 0.000000 0.000000 -0.000271 electrons x Angstroem
Tr[quadrupol] -14400.477264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004897 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64729092
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -400014.14253694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61232389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00064626
eigenvalues EBANDS = 2459.47905445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.37960998 eV
energy without entropy = 4215.38025624 energy(sigma->0) = 4215.37982540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4321140E+04 (-0.3923026E+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 249,
dipolmoment 0.000000 0.000000 -0.000271 electrons x Angstroem
Tr[quadrupol] -14400.477264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004897 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64729092
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -400014.14253694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61232389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00109535
eigenvalues EBANDS = -1861.66033855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.76023211 eV
energy without entropy = -105.75913676 energy(sigma->0) = -105.75986699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3214065E+03 (-0.3005089E+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 249,
dipolmoment 0.000000 0.000000 -0.000271 electrons x Angstroem
Tr[quadrupol] -14400.477264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004897 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64729092
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -400014.14253694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61232389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01469058
eigenvalues EBANDS = -2183.08264365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.16675129 eV
energy without entropy = -427.18144187 energy(sigma->0) = -427.17164815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8519006E+01 (-0.8418098E+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 249,
dipolmoment 0.000000 0.000000 -0.000271 electrons x Angstroem
Tr[quadrupol] -14400.477264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004897 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64729092
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -400014.14253694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61232389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01501258
eigenvalues EBANDS = -2191.60197207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.68575771 eV
energy without entropy = -435.70077029 energy(sigma->0) = -435.69076190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2864608E+00 (-0.2857757E+00)
number of electron 674.0000013 magnetization 69.8797888
augmentation part 188.3584247 magnetization 53.6142650
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000271 electrons x Angstroem
Tr[quadrupol] -14400.477264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99736E+01 rms(broyden)= 0.99732E+01
rms(prec ) = 0.10048E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64729092
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -400014.14253694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61232389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01503549
eigenvalues EBANDS = -2191.88845581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.97221853 eV
energy without entropy = -435.98725402 energy(sigma->0) = -435.97723036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4844664E+02 (-0.1088803E+02)
number of electron 674.0000014 magnetization 67.1563313
augmentation part 199.6507598 magnetization 50.2682576
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.772346 electrons x Angstroem
Tr[quadrupol] -14386.184812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017451 eV
added-field ion interaction 18.548387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72513E+01 rms(broyden)= 0.72505E+01
rms(prec ) = 0.77252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8895
0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.18312310
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399154.30277030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64249723
PAW double counting = 52085.96486650 -50377.99193314
entropy T*S EENTRO = 0.01748142
eigenvalues EBANDS = -2936.97104817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.52558315 eV
energy without entropy = -387.54306457 energy(sigma->0) = -387.53141029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) :-0.3649988E+03 (-0.3894131E+02)
number of electron 674.0000013 magnetization 65.6073669
augmentation part 182.6583017 magnetization 45.9562052
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -6.349233 electrons x Angstroem
Tr[quadrupol] -14408.936239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.179358 eV
added-field ion interaction -171.424698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13908E+02 rms(broyden)= 0.13908E+02
rms(prec ) = 0.18652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
1.0688 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1181.04813192
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -400133.84495467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.66690361
PAW double counting = 56015.88184832 -54340.45233619
entropy T*S EENTRO = -0.00044600
eigenvalues EBANDS = -2088.75571333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -752.52436613 eV
energy without entropy = -752.52392013 energy(sigma->0) = -752.52421746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10109
total energy-change (2. order) : 0.2510465E+03 (-0.1174707E+02)
number of electron 674.0000014 magnetization 62.6976489
augmentation part 196.3448956 magnetization 50.0228258
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.507757 electrons x Angstroem
Tr[quadrupol] -14407.845935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.183981 eV
added-field ion interaction 75.189827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89785E+01 rms(broyden)= 0.89781E+01
rms(prec ) = 0.10381E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6501
1.4395 0.3620 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.65803330
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399819.75819398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.66512920
PAW double counting = 57956.06039389 -56304.98878166
entropy T*S EENTRO = 0.00073390
eigenvalues EBANDS = -2375.04738964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.47787476 eV
energy without entropy = -501.47860867 energy(sigma->0) = -501.47811940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) : 0.1069579E+03 (-0.7055942E+01)
number of electron 674.0000014 magnetization 60.3143300
augmentation part 201.5721088 magnetization 48.5995743
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.298041 electrons x Angstroem
Tr[quadrupol] -14384.490299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002599 eV
added-field ion interaction 6.268405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48870E+01 rms(broyden)= 0.48868E+01
rms(prec ) = 0.60506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7203
1.7988 0.5532 0.4062 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.91799406
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399151.33906821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.64801566
PAW double counting = 60860.69380012 -59241.28309235
entropy T*S EENTRO = 0.00201355
eigenvalues EBANDS = -2841.09180853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.51994548 eV
energy without entropy = -394.52195903 energy(sigma->0) = -394.52061666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.1710631E+01 (-0.4495940E+01)
number of electron 674.0000014 magnetization 58.7289323
augmentation part 200.6692368 magnetization 43.8724164
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.617566 electrons x Angstroem
Tr[quadrupol] -14396.677142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.076547 eV
added-field ion interaction -53.325523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49438E+01 rms(broyden)= 0.49435E+01
rms(prec ) = 0.66988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6831
1.9750 0.6378 0.1272 0.3377 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.25011817
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399497.37824094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59407291
PAW double counting = 61554.95776892 -59931.22372016
entropy T*S EENTRO = -0.01478523
eigenvalues EBANDS = -2444.34799055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.23057667 eV
energy without entropy = -396.21579144 energy(sigma->0) = -396.22564826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.1283084E+02 (-0.2134862E+01)
number of electron 674.0000015 magnetization 56.9842532
augmentation part 200.3585112 magnetization 42.1071658
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.036275 electrons x Angstroem
Tr[quadrupol] -14408.502860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -1.087639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42561E+01 rms(broyden)= 0.42557E+01
rms(prec ) = 0.55904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
2.2522 0.7009 0.3941 0.3941 0.1300 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56451059
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399744.22270607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.85746428
PAW double counting = 62072.81161213 -60450.53666542
entropy T*S EENTRO = -0.00404802
eigenvalues EBANDS = -2237.80210392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39973622 eV
energy without entropy = -383.39568820 energy(sigma->0) = -383.39838688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9986
total energy-change (2. order) : 0.9377361E+01 (-0.7611443E+00)
number of electron 674.0000014 magnetization 56.0708640
augmentation part 200.7829456 magnetization 41.3314381
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.711425 electrons x Angstroem
Tr[quadrupol] -14399.704989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014807 eV
added-field ion interaction 27.698476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25935E+01 rms(broyden)= 0.25929E+01
rms(prec ) = 0.31434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6370
2.0531 0.6824 0.6824 0.3463 0.3463 0.1291 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.33585720
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399560.48220452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.93434552
PAW double counting = 62785.41613362 -61171.78734980
entropy T*S EENTRO = -0.00891658
eigenvalues EBANDS = -2429.36244086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.02237521 eV
energy without entropy = -374.01345863 energy(sigma->0) = -374.01940302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10084
total energy-change (2. order) : 0.2056338E+00 (-0.2873745E+00)
number of electron 674.0000014 magnetization 55.4073167
augmentation part 200.9987475 magnetization 39.4047885
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.767131 electrons x Angstroem
Tr[quadrupol] -14397.141293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017216 eV
added-field ion interaction 36.733788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19961E+01 rms(broyden)= 0.19960E+01
rms(prec ) = 0.24762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5927
2.0435 0.6489 0.6489 0.3679 0.3679 0.1294 0.3255 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.36875962
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399491.12113599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54839055
PAW double counting = 62263.36547027 -60644.68019207
entropy T*S EENTRO = -0.00979755
eigenvalues EBANDS = -2512.22043641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.81674137 eV
energy without entropy = -373.80694382 energy(sigma->0) = -373.81347552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10119
total energy-change (2. order) :-0.9016773E+00 (-0.1161411E+00)
number of electron 674.0000014 magnetization 53.9165186
augmentation part 201.0035286 magnetization 38.2989179
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.729717 electrons x Angstroem
Tr[quadrupol] -14394.657803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015578 eV
added-field ion interaction 34.942221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13167E+01 rms(broyden)= 0.13167E+01
rms(prec ) = 0.14634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6115
2.0771 0.7956 0.7956 0.5465 0.3560 0.3560 0.1294 0.2422 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.57883063
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399444.15515996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.19254050
PAW double counting = 62200.94912632 -60581.61016167
entropy T*S EENTRO = -0.01118572
eigenvalues EBANDS = -2556.59460896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.71841864 eV
energy without entropy = -374.70723292 energy(sigma->0) = -374.71469007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) :-0.4470685E+01 (-0.1152783E+00)
number of electron 674.0000014 magnetization 51.4230759
augmentation part 201.0985658 magnetization 35.5402708
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.700293 electrons x Angstroem
Tr[quadrupol] -14391.739105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014347 eV
added-field ion interaction 46.069777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13816E+01 rms(broyden)= 0.13816E+01
rms(prec ) = 0.16230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6253
2.0241 0.9324 0.9324 0.5510 0.5510 0.3561 0.3561 0.1294 0.2103 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.70761744
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399383.99495951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90210092
PAW double counting = 62273.38038947 -60654.91548658
entropy T*S EENTRO = -0.00422319
eigenvalues EBANDS = -2628.19674246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.18910369 eV
energy without entropy = -379.18488050 energy(sigma->0) = -379.18769596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10947
total energy-change (2. order) :-0.6332924E+01 (-0.1624711E+00)
number of electron 674.0000014 magnetization 49.6825310
augmentation part 200.6741799 magnetization 35.0822980
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.681482 electrons x Angstroem
Tr[quadrupol] -14392.335259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013587 eV
added-field ion interaction 52.965363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17685E+01 rms(broyden)= 0.17685E+01
rms(prec ) = 0.22210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
1.5524 1.5524 0.7269 0.7269 0.7804 0.3392 0.3392 0.3331 0.1294 0.2250
0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.60396375
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399422.35927601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.03878006
PAW double counting = 62266.63067786 -60646.99195804
entropy T*S EENTRO = -0.02093876
eigenvalues EBANDS = -2601.35547684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52202777 eV
energy without entropy = -385.50108901 energy(sigma->0) = -385.51504818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10539
total energy-change (2. order) :-0.1122741E+01 (-0.9266442E-01)
number of electron 674.0000014 magnetization 47.4246723
augmentation part 200.3313993 magnetization 31.8422956
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.589053 electrons x Angstroem
Tr[quadrupol] -14393.894735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010151 eV
added-field ion interaction 29.964128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12059E+01 rms(broyden)= 0.12059E+01
rms(prec ) = 0.15308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6626
1.8325 1.8325 0.7272 0.7272 0.7974 0.5737 0.3439 0.3439 0.1294 0.2402
0.2126 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.60616489
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399495.09524280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12590741
PAW double counting = 62156.20959749 -60534.43691259
entropy T*S EENTRO = -0.00972807
eigenvalues EBANDS = -2507.97675528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.64476874 eV
energy without entropy = -386.63504067 energy(sigma->0) = -386.64152605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10921
total energy-change (2. order) :-0.3675112E+01 (-0.1000814E+00)
number of electron 674.0000014 magnetization 44.3410241
augmentation part 200.1492644 magnetization 29.4825876
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.509172 electrons x Angstroem
Tr[quadrupol] -14395.769850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007585 eV
added-field ion interaction 18.304794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80856E+00 rms(broyden)= 0.80853E+00
rms(prec ) = 0.93414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
2.0211 2.0211 0.9965 0.6840 0.6840 0.6063 0.3506 0.3506 0.3404 0.1294
0.2433 0.2115 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.94939706
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399549.80560145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.10128269
PAW double counting = 62127.43028182 -60505.14794193
entropy T*S EENTRO = -0.00497179
eigenvalues EBANDS = -2442.77452781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.31988119 eV
energy without entropy = -390.31490940 energy(sigma->0) = -390.31822392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11262
total energy-change (2. order) :-0.4172095E+01 (-0.1139973E+00)
number of electron 674.0000014 magnetization 41.1497934
augmentation part 200.2543231 magnetization 27.2047503
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.560949 electrons x Angstroem
Tr[quadrupol] -14396.915668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009206 eV
added-field ion interaction 31.881852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60160E+00 rms(broyden)= 0.60158E+00
rms(prec ) = 0.63260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
2.1751 2.1751 1.0301 0.7298 0.7298 0.8109 0.5061 0.3491 0.3491 0.3387
0.1294 0.2365 0.2145 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.52483377
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399550.33771859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.06680272
PAW double counting = 62125.96534943 -60504.59833520
entropy T*S EENTRO = -0.01185639
eigenvalues EBANDS = -2456.03325198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49197603 eV
energy without entropy = -394.48011964 energy(sigma->0) = -394.48802390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) :-0.3768112E+01 (-0.1281670E+00)
number of electron 674.0000014 magnetization 38.7687076
augmentation part 200.4214012 magnetization 26.1746830
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.641370 electrons x Angstroem
Tr[quadrupol] -14396.351244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012034 eV
added-field ion interaction 38.366211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65106E+00 rms(broyden)= 0.65105E+00
rms(prec ) = 0.68256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
2.2391 2.2391 0.9835 0.9835 0.7610 0.7610 0.4257 0.4257 0.3474 0.3474
0.1294 0.2941 0.2331 0.2127 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.00636401
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399517.19400553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.59943858
PAW double counting = 62067.31379373 -60446.38805942
entropy T*S EENTRO = -0.01731903
eigenvalues EBANDS = -2496.51250047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.26008792 eV
energy without entropy = -398.24276889 energy(sigma->0) = -398.25431491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) :-0.2173473E+01 (-0.6810148E-01)
number of electron 674.0000014 magnetization 36.2911063
augmentation part 200.4934513 magnetization 24.6549527
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.672439 electrons x Angstroem
Tr[quadrupol] -14395.920504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013228 eV
added-field ion interaction 40.224741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64499E+00 rms(broyden)= 0.64499E+00
rms(prec ) = 0.68822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
2.4486 2.2460 1.0219 1.0219 0.7565 0.7565 0.5995 0.5995 0.3468 0.3468
0.1294 0.3392 0.1880 0.2144 0.2340 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.86370034
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399497.96718672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.22622405
PAW double counting = 62015.67608161 -60394.75467341
entropy T*S EENTRO = -0.01779230
eigenvalues EBANDS = -2518.39211502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.43356124 eV
energy without entropy = -400.41576894 energy(sigma->0) = -400.42763048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.2360162E+01 (-0.6394903E-01)
number of electron 674.0000014 magnetization 31.1282027
augmentation part 200.4567579 magnetization 20.4074975
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.669899 electrons x Angstroem
Tr[quadrupol] -14395.722850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013129 eV
added-field ion interaction 38.074063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67927E+00 rms(broyden)= 0.67926E+00
rms(prec ) = 0.75139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
3.4687 2.1853 1.3242 1.3242 0.7092 0.7092 0.6952 0.6952 0.3480 0.3480
0.4152 0.1294 0.3050 0.2394 0.2132 0.1868 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.71312162
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399491.03981307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.63027124
PAW double counting = 61968.46976668 -60347.36653030
entropy T*S EENTRO = -0.01382908
eigenvalues EBANDS = -2524.11891020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.79372289 eV
energy without entropy = -402.77989381 energy(sigma->0) = -402.78911320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12610
total energy-change (2. order) :-0.4025363E+01 (-0.1832034E+00)
number of electron 674.0000014 magnetization 26.3392551
augmentation part 200.3150470 magnetization 17.3515136
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.591221 electrons x Angstroem
Tr[quadrupol] -14395.990720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010226 eV
added-field ion interaction 30.074393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77493E+00 rms(broyden)= 0.77492E+00
rms(prec ) = 0.93174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
5.6084 2.1601 1.4214 1.4214 0.7315 0.7315 0.7097 0.7097 0.5991 0.3477
0.3477 0.1294 0.3519 0.3008 0.2351 0.2137 0.1876 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.71635453
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399494.01005388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.85459393
PAW double counting = 61875.49573256 -60253.98654374
entropy T*S EENTRO = -0.01746524
eigenvalues EBANDS = -2514.80390393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.81908556 eV
energy without entropy = -406.80162032 energy(sigma->0) = -406.81326381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12428
total energy-change (2. order) :-0.2556345E+01 (-0.1277957E+00)
number of electron 674.0000014 magnetization 22.7305125
augmentation part 200.1779807 magnetization 15.9025805
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.437927 electrons x Angstroem
Tr[quadrupol] -14397.617193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005611 eV
added-field ion interaction 18.356772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77529E+00 rms(broyden)= 0.77528E+00
rms(prec ) = 0.91656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
6.6518 2.2345 1.4808 1.4808 0.7414 0.7414 0.7426 0.7426 0.5702 0.3477
0.3477 0.3536 0.3193 0.1294 0.2289 0.2258 0.2115 0.1860 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.00334900
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399521.54135714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.91116659
PAW double counting = 61796.98900878 -60175.30015981
entropy T*S EENTRO = -0.02450647
eigenvalues EBANDS = -2476.34513142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.37543026 eV
energy without entropy = -409.35092379 energy(sigma->0) = -409.36726144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.1588075E+01 (-0.5269810E-01)
number of electron 674.0000014 magnetization 22.3480203
augmentation part 200.0900304 magnetization 17.1007549
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.264208 electrons x Angstroem
Tr[quadrupol] -14399.525117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002042 eV
added-field ion interaction 9.498314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67640E+00 rms(broyden)= 0.67639E+00
rms(prec ) = 0.77782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
6.7237 2.2454 1.4885 1.4885 0.7420 0.7420 0.7439 0.7439 0.5611 0.3476
0.3476 0.3461 0.3211 0.1294 0.2322 0.2158 0.2025 0.1901 0.1804 0.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.14845939
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399550.89511748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49885052
PAW double counting = 61724.58121173 -60102.57413940
entropy T*S EENTRO = -0.02370329
eigenvalues EBANDS = -2438.63126744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96350575 eV
energy without entropy = -410.93980246 energy(sigma->0) = -410.95560466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.4040727E+00 (-0.2940982E-02)
number of electron 674.0000014 magnetization 22.1661745
augmentation part 200.0782412 magnetization 17.1021265
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.238475 electrons x Angstroem
Tr[quadrupol] -14399.752675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001664 eV
added-field ion interaction 7.861702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66740E+00 rms(broyden)= 0.66740E+00
rms(prec ) = 0.76758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8779
6.7845 2.2521 1.4917 1.4917 0.7421 0.7421 0.7446 0.7446 0.5598 0.3476
0.3476 0.3484 0.3168 0.1294 0.2329 0.2158 0.2069 0.1897 0.1845 0.1815
0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.51222541
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399554.64045090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11495628
PAW double counting = 61717.37486069 -60095.32764089
entropy T*S EENTRO = -0.02313063
eigenvalues EBANDS = -2433.31059859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36757842 eV
energy without entropy = -411.34444778 energy(sigma->0) = -411.35986821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10836
total energy-change (2. order) :-0.9833261E-01 (-0.7698874E-03)
number of electron 674.0000014 magnetization 20.8903247
augmentation part 200.0750191 magnetization 15.9174994
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.229070 electrons x Angstroem
Tr[quadrupol] -14399.867034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001535 eV
added-field ion interaction 7.551653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66586E+00 rms(broyden)= 0.66586E+00
rms(prec ) = 0.76413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
6.8070 2.2538 1.4923 1.4923 0.7418 0.7418 0.7450 0.7450 0.5610 0.3476
0.3476 0.2382 0.2382 0.3507 0.3161 0.1294 0.2326 0.1850 0.1899 0.2169
0.2091 0.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20230595
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399556.26015532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02266273
PAW double counting = 61714.02170823 -60091.95741565
entropy T*S EENTRO = -0.02279196
eigenvalues EBANDS = -2431.40442523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46591102 eV
energy without entropy = -411.44311907 energy(sigma->0) = -411.45831370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11689
total energy-change (2. order) :-0.4229434E+00 (-0.3217028E-02)
number of electron 674.0000014 magnetization 21.4267995
augmentation part 200.0615776 magnetization 17.0870798
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.167571 electrons x Angstroem
Tr[quadrupol] -14400.463265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000821 eV
added-field ion interaction 3.524355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65667E+00 rms(broyden)= 0.65667E+00
rms(prec ) = 0.74156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
6.4694 2.2304 1.6511 1.4687 1.4687 0.7527 0.7527 0.7395 0.7395 0.5663
0.5143 0.5143 0.3478 0.3478 0.3584 0.3098 0.1294 0.2372 0.2372 0.2134
0.1873 0.1914 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.17572082
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399565.26111874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59520450
PAW double counting = 61693.30237729 -60071.17792699
entropy T*S EENTRO = -0.02036031
eigenvalues EBANDS = -2418.43495122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88885444 eV
energy without entropy = -411.86849413 energy(sigma->0) = -411.88206767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10229
total energy-change (2. order) : 0.7753435E-01 (-0.4205895E-03)
number of electron 674.0000014 magnetization 22.7194103
augmentation part 200.0673388 magnetization 18.1065889
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.190370 electrons x Angstroem
Tr[quadrupol] -14400.310134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001060 eV
added-field ion interaction 5.139858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65385E+00 rms(broyden)= 0.65385E+00
rms(prec ) = 0.74002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9000
6.4005 2.3152 2.2396 1.4682 1.4682 0.7573 0.7573 0.7452 0.7452 0.5604
0.5604 0.5568 0.3477 0.3477 0.3383 0.3383 0.1294 0.2676 0.2676 0.2345
0.2137 0.1875 0.1916 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.79098577
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399562.46517753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.67268077
PAW double counting = 61700.30448787 -60078.20190000
entropy T*S EENTRO = -0.02203133
eigenvalues EBANDS = -2422.82256586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81132009 eV
energy without entropy = -411.78928876 energy(sigma->0) = -411.80397632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11879
total energy-change (2. order) : 0.2006000E+00 (-0.1934979E-02)
number of electron 674.0000014 magnetization 25.8931962
augmentation part 200.0750419 magnetization 20.6046115
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.219178 electrons x Angstroem
Tr[quadrupol] -14399.904503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001405 eV
added-field ion interaction 6.571606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64498E+00 rms(broyden)= 0.64498E+00
rms(prec ) = 0.73102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0133
6.3828 4.9088 2.3087 1.4868 1.4868 0.8804 0.8804 0.7280 0.7280 0.7489
0.7489 0.5052 0.5052 0.3479 0.3479 0.3840 0.1294 0.2967 0.2967 0.2401
0.2375 0.2135 0.1874 0.1914 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.22238806
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399558.50135564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89303586
PAW double counting = 61708.58421016 -60086.47376251
entropy T*S EENTRO = -0.02472787
eigenvalues EBANDS = -2428.24270834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61072007 eV
energy without entropy = -411.58599219 energy(sigma->0) = -411.60247744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14839
total energy-change (2. order) : 0.3038970E+00 (-0.8008531E-02)
number of electron 674.0000014 magnetization 29.4555780
augmentation part 200.0842214 magnetization 22.3775979
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.266194 electrons x Angstroem
Tr[quadrupol] -14398.991543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002073 eV
added-field ion interaction 7.981273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62488E+00 rms(broyden)= 0.62488E+00
rms(prec ) = 0.71473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
7.5818 6.4245 2.3197 1.4872 1.4872 1.0005 1.0005 0.7373 0.7373 0.7387
0.7387 0.5057 0.5057 0.4523 0.3479 0.3479 0.3525 0.1294 0.3093 0.2136
0.2398 0.2398 0.2341 0.1874 0.1914 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.63138742
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399550.50049158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39631817
PAW double counting = 61712.76947412 -60090.49496063
entropy T*S EENTRO = -0.02259826
eigenvalues EBANDS = -2438.01815251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30682306 eV
energy without entropy = -411.28422480 energy(sigma->0) = -411.29929031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15073
total energy-change (2. order) : 0.3321368E+00 (-0.8514467E-02)
number of electron 674.0000014 magnetization 32.0518080
augmentation part 200.0770369 magnetization 23.2990233
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.321244 electrons x Angstroem
Tr[quadrupol] -14398.074782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003019 eV
added-field ion interaction 9.631829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61842E+00 rms(broyden)= 0.61842E+00
rms(prec ) = 0.69776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
8.8566 6.3423 2.3051 1.4796 1.4796 1.0444 1.0444 0.7390 0.7390 0.7303
0.7303 0.5175 0.5175 0.5196 0.3478 0.3478 0.3625 0.3102 0.1294 0.2463
0.2463 0.2351 0.2136 0.1874 0.1915 0.1646 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.28099708
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399542.62494439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.02861387
PAW double counting = 61734.61110199 -60112.26978507
entropy T*S EENTRO = -0.01017675
eigenvalues EBANDS = -2447.92269318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97468622 eV
energy without entropy = -410.96450947 energy(sigma->0) = -410.97129397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13633
total energy-change (2. order) : 0.2415493E+00 (-0.3561839E-02)
number of electron 674.0000014 magnetization 24.6484404
augmentation part 200.0751806 magnetization 15.1028445
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.369640 electrons x Angstroem
Tr[quadrupol] -14397.278137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003997 eV
added-field ion interaction 11.082872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67021E+00 rms(broyden)= 0.67021E+00
rms(prec ) = 0.74247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0099
7.4101 4.2636 2.2537 1.5432 1.4916 1.4916 1.0246 1.0246 0.7413 0.7413
0.7379 0.7379 0.5621 0.5621 0.5082 0.3478 0.3478 0.3659 0.1294 0.3072
0.2626 0.2456 0.2359 0.2136 0.1623 0.1915 0.1875 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.73106280
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399533.45953331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49125740
PAW double counting = 61763.26419532 -60140.99707862
entropy T*S EENTRO = -0.01029062
eigenvalues EBANDS = -2458.68495016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73313697 eV
energy without entropy = -410.72284635 energy(sigma->0) = -410.72970677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15894
total energy-change (2. order) :-0.1572207E+01 (-0.2045144E-01)
number of electron 674.0000014 magnetization 11.0101574
augmentation part 200.0153610 magnetization 4.3633742
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.169280 electrons x Angstroem
Tr[quadrupol] -14399.996101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000838 eV
added-field ion interaction 2.045094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59577E+00 rms(broyden)= 0.59576E+00
rms(prec ) = 0.64901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
10.0525 3.6431 3.6431 2.1827 1.4840 1.4840 1.1242 1.1242 0.7436 0.7436
0.7168 0.7168 0.6137 0.6028 0.6028 0.3478 0.3478 0.3760 0.1294 0.3234
0.3063 0.2553 0.2425 0.2362 0.2136 0.1623 0.1914 0.1874 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69644297
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399572.65519173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47866916
PAW double counting = 61695.36699831 -60072.89774701
entropy T*S EENTRO = -0.02422704
eigenvalues EBANDS = -2410.20248882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30534395 eV
energy without entropy = -412.28111691 energy(sigma->0) = -412.29726827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17585
total energy-change (2. order) :-0.1773896E+01 (-0.6675773E-01)
number of electron 674.0000014 magnetization 1.0841188
augmentation part 199.9297795 magnetization -0.5878345
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.142140 electrons x Angstroem
Tr[quadrupol] -14405.928144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000591 eV
added-field ion interaction -1.293120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48177E+00 rms(broyden)= 0.48172E+00
rms(prec ) = 0.49871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
11.5189 3.8148 3.8148 2.1604 1.5043 1.5043 1.1186 1.1186 0.7440 0.7440
0.7133 0.7133 0.6107 0.6107 0.6027 0.3478 0.3478 0.3782 0.3364 0.3039
0.1294 0.2579 0.2419 0.2363 0.2137 0.2086 0.1915 0.1874 0.1623 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.35847661
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399643.92497420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51367907
PAW double counting = 61602.23123139 -59979.72214587
entropy T*S EENTRO = 0.01620332
eigenvalues EBANDS = -2335.48391045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07923991 eV
energy without entropy = -414.09544323 energy(sigma->0) = -414.08464102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16580
total energy-change (2. order) :-0.1207952E+01 (-0.3201688E-01)
number of electron 674.0000014 magnetization 1.2252042
augmentation part 199.9419780 magnetization 1.2259946
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.358595 electrons x Angstroem
Tr[quadrupol] -14409.019683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003762 eV
added-field ion interaction -19.311017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48118E+00 rms(broyden)= 0.48117E+00
rms(prec ) = 0.51642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
11.6061 3.7134 3.7134 2.1116 1.5302 1.5302 1.0709 1.0709 0.7439 0.7439
0.7337 0.7337 0.5967 0.5764 0.5764 0.3478 0.3478 0.3756 0.2767 0.2767
0.1294 0.3324 0.3048 0.2548 0.2429 0.2361 0.2136 0.1623 0.1914 0.1874
0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.33740817
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399682.41214207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29111017
PAW double counting = 61543.77009229 -59921.32630992
entropy T*S EENTRO = 0.00736373
eigenvalues EBANDS = -2278.88691497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28719238 eV
energy without entropy = -415.29455611 energy(sigma->0) = -415.28964696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) : 0.1266867E+00 (-0.7938024E-03)
number of electron 674.0000014 magnetization 4.1904089
augmentation part 199.9432417 magnetization 4.2349232
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.337789 electrons x Angstroem
Tr[quadrupol] -14408.623689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003338 eV
added-field ion interaction -26.253228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45018E+00 rms(broyden)= 0.45018E+00
rms(prec ) = 0.49523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
11.5222 3.5170 3.5170 2.0294 1.5719 1.5719 1.0051 1.0051 0.7418 0.7418
0.7226 0.7226 0.7499 0.7499 0.5825 0.5825 0.5751 0.3478 0.3478 0.3790
0.1294 0.3306 0.3085 0.2584 0.2440 0.2359 0.2135 0.2286 0.1914 0.1874
0.1623 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.39562135
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399681.46936920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40532224
PAW double counting = 61565.72870438 -59943.42370473
entropy T*S EENTRO = 0.00705408
eigenvalues EBANDS = -2272.73633397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16050564 eV
energy without entropy = -415.16755972 energy(sigma->0) = -415.16285700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13783
total energy-change (2. order) :-0.2771799E+00 (-0.4035893E-02)
number of electron 674.0000014 magnetization 5.1102072
augmentation part 199.9498070 magnetization 4.6209488
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.282122 electrons x Angstroem
Tr[quadrupol] -14407.648516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002329 eV
added-field ion interaction -25.293734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34554E+00 rms(broyden)= 0.34554E+00
rms(prec ) = 0.39134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
13.5160 3.5613 3.5613 1.7800 1.7614 1.7614 1.1558 1.1558 1.0007 1.0007
0.7432 0.7432 0.7073 0.7073 0.6153 0.6153 0.5530 0.3478 0.3478 0.3909
0.3463 0.1294 0.3076 0.2921 0.2535 0.2436 0.2361 0.2136 0.1623 0.1914
0.1874 0.1846 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.35612463
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399666.06188086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06344438
PAW double counting = 61621.26968229 -59999.25720052
entropy T*S EENTRO = 0.00464597
eigenvalues EBANDS = -2288.74470164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43768552 eV
energy without entropy = -415.44233150 energy(sigma->0) = -415.43923418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15616
total energy-change (2. order) :-0.7375372E+00 (-0.1379015E-01)
number of electron 674.0000014 magnetization 1.7201493
augmentation part 200.0160525 magnetization 1.0395190
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.368050 electrons x Angstroem
Tr[quadrupol] -14407.142249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003963 eV
added-field ion interaction -34.095821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24793E+00 rms(broyden)= 0.24792E+00
rms(prec ) = 0.26796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
16.7801 3.4447 3.4447 1.9484 1.9484 1.5538 1.2279 1.2279 0.9541 0.9541
0.7428 0.7428 0.7286 0.7286 0.6649 0.6649 0.5286 0.5286 0.3478 0.3478
0.3865 0.1294 0.3235 0.3235 0.2921 0.2533 0.2429 0.2363 0.2136 0.1915
0.1874 0.1623 0.1841 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.55240413
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399645.49744991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06253195
PAW double counting = 61686.98765760 -60065.62562960
entropy T*S EENTRO = 0.00522607
eigenvalues EBANDS = -2299.59216323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17522276 eV
energy without entropy = -416.18044884 energy(sigma->0) = -416.17696479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14473
total energy-change (2. order) :-0.5648136E-01 (-0.5457341E-02)
number of electron 674.0000014 magnetization 0.5868785
augmentation part 200.0484538 magnetization 0.5685280
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.459824 electrons x Angstroem
Tr[quadrupol] -14407.857771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006186 eV
added-field ion interaction -41.225666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21423E+00 rms(broyden)= 0.21423E+00
rms(prec ) = 0.23162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
19.0846 3.3321 3.3321 2.0815 2.0815 1.4863 1.3502 1.3502 0.9897 0.9897
0.7433 0.7433 0.7603 0.7603 0.6668 0.6668 0.5561 0.5561 0.3478 0.3478
0.3910 0.1294 0.3313 0.3313 0.3044 0.2669 0.2136 0.2481 0.2365 0.2410
0.1914 0.1874 0.1841 0.1623 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.42033624
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399645.99443085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83763200
PAW double counting = 61672.71280235 -60051.47004476
entropy T*S EENTRO = 0.00496914
eigenvalues EBANDS = -2291.67516846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23170412 eV
energy without entropy = -416.23667326 energy(sigma->0) = -416.23336050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12154
total energy-change (2. order) :-0.1973237E+00 (-0.1617057E-02)
number of electron 674.0000014 magnetization 0.3140416
augmentation part 200.0579675 magnetization 0.4915648
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.457386 electrons x Angstroem
Tr[quadrupol] -14407.891766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006120 eV
added-field ion interaction -39.642432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18150E+00 rms(broyden)= 0.18150E+00
rms(prec ) = 0.19544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
20.1476 3.2588 3.2588 2.1235 2.1235 1.5596 1.4132 1.4132 1.0075 1.0075
0.7432 0.7432 0.7528 0.7528 0.6666 0.6666 0.5383 0.5383 0.3478 0.3478
0.4074 0.4074 0.3633 0.1294 0.3088 0.2908 0.2537 0.2423 0.2363 0.2136
0.2119 0.1915 0.1874 0.1623 0.1839 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.00363512
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399637.05097205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52787578
PAW double counting = 61677.11004733 -60055.93202694
entropy T*S EENTRO = 0.00294606
eigenvalues EBANDS = -2302.02273331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42902779 eV
energy without entropy = -416.43197385 energy(sigma->0) = -416.43000981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.2179245E+00 (-0.6277741E-03)
number of electron 674.0000014 magnetization 0.1383689
augmentation part 200.0603580 magnetization 0.3563941
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.444580 electrons x Angstroem
Tr[quadrupol] -14407.745339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005782 eV
added-field ion interaction -38.532491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16569E+00 rms(broyden)= 0.16569E+00
rms(prec ) = 0.18132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
21.3837 3.1584 3.1584 2.1909 2.1909 1.7301 1.5362 1.5362 0.9475 0.9475
0.7424 0.7424 0.7492 0.7492 0.7441 0.7441 0.6000 0.6000 0.5285 0.3478
0.3478 0.4087 0.3622 0.1294 0.3081 0.3081 0.2634 0.2502 0.2364 0.2416
0.2136 0.1915 0.1874 0.1840 0.1623 0.1728 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.11391439
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399630.32211858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26529352
PAW double counting = 61680.31943085 -60059.14298600
entropy T*S EENTRO = 0.00474584
eigenvalues EBANDS = -2309.81743250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64695227 eV
energy without entropy = -416.65169811 energy(sigma->0) = -416.64853422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11116
total energy-change (2. order) :-0.2158646E+00 (-0.7636040E-03)
number of electron 674.0000014 magnetization -0.0747214
augmentation part 200.0736582 magnetization 0.1940216
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.451366 electrons x Angstroem
Tr[quadrupol] -14407.941850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005960 eV
added-field ion interaction -24.306924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13609E+00 rms(broyden)= 0.13608E+00
rms(prec ) = 0.14852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
22.1254 3.0902 3.0902 2.3014 2.3014 1.8249 1.5492 1.5492 0.8730 0.8730
0.9016 0.9016 0.7420 0.7420 0.7445 0.7445 0.6455 0.6455 0.5146 0.5146
0.3478 0.3478 0.3844 0.1294 0.3285 0.3196 0.2933 0.2616 0.2480 0.2364
0.2410 0.2136 0.1914 0.1874 0.1841 0.1623 0.1707 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.33930292
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399612.72659236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95858067
PAW double counting = 61688.42616349 -60067.25261422
entropy T*S EENTRO = 0.00347412
eigenvalues EBANDS = -2341.54333167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86281683 eV
energy without entropy = -416.86629095 energy(sigma->0) = -416.86397487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.1249636E+00 (-0.7342196E-03)
number of electron 674.0000014 magnetization 0.0968205
augmentation part 200.0910464 magnetization 0.4149217
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.396016 electrons x Angstroem
Tr[quadrupol] -14407.173496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004588 eV
added-field ion interaction -26.052473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15555E+00 rms(broyden)= 0.15555E+00
rms(prec ) = 0.18956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
22.2250 3.0906 3.0906 2.5316 2.5316 1.7486 1.4969 1.4969 0.8925 0.8925
0.9552 0.9552 0.7427 0.7427 0.7580 0.7580 0.6806 0.6806 0.5565 0.5565
0.3478 0.3478 0.3847 0.1294 0.3348 0.3348 0.3098 0.2952 0.2136 0.2589
0.2363 0.2462 0.2418 0.1914 0.1874 0.1841 0.1623 0.1705 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.59512642
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399595.06951012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76012946
PAW double counting = 61694.10008543 -60072.92107020
entropy T*S EENTRO = 0.00364195
eigenvalues EBANDS = -2357.38838354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98778038 eV
energy without entropy = -416.99142233 energy(sigma->0) = -416.98899437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) : 0.4648151E-02 (-0.6976699E-03)
number of electron 674.0000014 magnetization 0.6597516
augmentation part 200.1058807 magnetization 0.9188208
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.346329 electrons x Angstroem
Tr[quadrupol] -14406.679272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003509 eV
added-field ion interaction -15.550547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14272E+00 rms(broyden)= 0.14272E+00
rms(prec ) = 0.17977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
21.9862 3.1258 3.1258 2.6564 2.6564 1.6966 1.5597 1.5597 1.2522 0.8886
0.8886 0.7445 0.7445 0.8144 0.8144 0.8451 0.6884 0.6884 0.5783 0.5783
0.4967 0.3478 0.3478 0.3983 0.3528 0.1294 0.3107 0.3107 0.2803 0.2136
0.2587 0.2363 0.2462 0.2412 0.1914 0.1874 0.1841 0.1623 0.1706 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.09813200
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399572.94871568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69033397
PAW double counting = 61705.19899496 -60084.03992516
entropy T*S EENTRO = 0.00308291
eigenvalues EBANDS = -2389.91723545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98313223 eV
energy without entropy = -416.98621514 energy(sigma->0) = -416.98415987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12258
total energy-change (2. order) :-0.1070661E+00 (-0.1251338E-02)
number of electron 674.0000014 magnetization 1.3636506
augmentation part 200.1235512 magnetization 1.4519807
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.259380 electrons x Angstroem
Tr[quadrupol] -14405.225096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001968 eV
added-field ion interaction -13.968085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11504E+00 rms(broyden)= 0.11504E+00
rms(prec ) = 0.14927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
21.7556 3.2520 3.1367 3.1367 2.1539 2.1539 1.6199 1.6199 1.2508 1.1237
0.8772 0.8772 0.8522 0.8522 0.7443 0.7443 0.7035 0.7035 0.6270 0.6270
0.5386 0.3478 0.3478 0.3931 0.3786 0.1294 0.3420 0.3121 0.2963 0.2667
0.2136 0.2529 0.2364 0.2447 0.2407 0.1914 0.1874 0.1841 0.1623 0.1705
0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.68213458
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399542.38690196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50044203
PAW double counting = 61716.58948096 -60095.43453562
entropy T*S EENTRO = 0.00211565
eigenvalues EBANDS = -2421.97513419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09019834 eV
energy without entropy = -417.09231400 energy(sigma->0) = -417.09090356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13226
total energy-change (2. order) :-0.1538392E+00 (-0.2379124E-02)
number of electron 674.0000014 magnetization 1.3550381
augmentation part 200.1509849 magnetization 1.2017070
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.141528 electrons x Angstroem
Tr[quadrupol] -14403.187565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000586 eV
added-field ion interaction -7.621572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71395E-01 rms(broyden)= 0.71391E-01
rms(prec ) = 0.81989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
21.9682 3.6243 3.1253 3.1253 2.2708 2.2708 1.5795 1.5795 1.1981 1.1981
0.8774 0.8774 0.8629 0.8629 0.7439 0.7439 0.7114 0.7114 0.6248 0.6248
0.5075 0.3478 0.3478 0.4393 0.4393 0.3796 0.1294 0.3317 0.3149 0.2955
0.2669 0.2136 0.2518 0.2362 0.2421 0.2421 0.1914 0.1874 0.1841 0.1623
0.1706 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.03002996
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399497.01839296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24298087
PAW double counting = 61722.09286171 -60100.90356101
entropy T*S EENTRO = 0.00157141
eigenvalues EBANDS = -2473.62172771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24403751 eV
energy without entropy = -417.24560892 energy(sigma->0) = -417.24456131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.9579589E-01 (-0.4026086E-03)
number of electron 674.0000014 magnetization 1.1210175
augmentation part 200.1651860 magnetization 0.9329345
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.088358 electrons x Angstroem
Tr[quadrupol] -14402.270943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction -4.494637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56643E-01 rms(broyden)= 0.56642E-01
rms(prec ) = 0.59882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
22.2350 3.9707 3.1194 3.1194 2.3342 2.3342 1.5705 1.5705 1.1623 1.1623
0.9877 0.9877 0.8513 0.8513 0.7441 0.7441 0.7338 0.7338 0.6658 0.6658
0.5616 0.5616 0.5012 0.3478 0.3478 0.3930 0.1294 0.3504 0.3286 0.3114
0.2937 0.2660 0.2136 0.2518 0.2363 0.2424 0.2418 0.1914 0.1874 0.1841
0.1623 0.1706 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.15732200
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399475.89570352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10017530
PAW double counting = 61723.71360270 -60102.53918939
entropy T*S EENTRO = 0.00169020
eigenvalues EBANDS = -2497.80993090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33983340 eV
energy without entropy = -417.34152360 energy(sigma->0) = -417.34039680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10922
total energy-change (2. order) :-0.6982748E-01 (-0.2924194E-03)
number of electron 674.0000014 magnetization 1.0728454
augmentation part 200.1796071 magnetization 0.9076094
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.038425 electrons x Angstroem
Tr[quadrupol] -14401.417963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -1.610657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43603E-01 rms(broyden)= 0.43601E-01
rms(prec ) = 0.44885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
22.3195 4.8737 3.1161 3.1161 2.3204 2.3204 1.5556 1.5556 1.3393 1.3393
1.0445 1.0445 0.8624 0.8624 0.7444 0.7444 0.8499 0.8499 0.7046 0.7046
0.6158 0.6158 0.5342 0.3478 0.3478 0.4018 0.3705 0.1294 0.3384 0.3093
0.3093 0.2898 0.2645 0.2136 0.2512 0.2363 0.2419 0.2419 0.1914 0.1874
0.1841 0.1623 0.1706 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.04148772
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399456.28333367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98733393
PAW double counting = 61727.22682206 -60106.10035387
entropy T*S EENTRO = 0.00142934
eigenvalues EBANDS = -2520.21524659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40966087 eV
energy without entropy = -417.41109021 energy(sigma->0) = -417.41013732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) :-0.3872926E-01 (-0.4803087E-03)
number of electron 674.0000014 magnetization 0.3878487
augmentation part 200.1937109 magnetization 0.2009067
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.035497 electrons x Angstroem
Tr[quadrupol] -14400.052338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.170201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43972E-01 rms(broyden)= 0.43970E-01
rms(prec ) = 0.46592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
22.7154 3.8071 2.7425 2.7425 2.2876 2.2876 1.4414 1.4414 0.8636 0.8636
1.0390 1.0390 0.8199 0.8199 0.6941 0.6941 0.5451 0.5451 0.6047 0.6047
0.4638 0.1259 0.3725 0.3693 0.3434 0.3434 0.1620 0.1648 0.1716 0.1840
0.1896 0.1913 0.3141 0.2982 0.2816 0.2642 0.2331 0.2420 0.2420 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82235145
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399428.29050463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89734681
PAW double counting = 61739.35972054 -60118.32961102
entropy T*S EENTRO = 0.00143147
eigenvalues EBANDS = -2550.84132495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44839013 eV
energy without entropy = -417.44982160 energy(sigma->0) = -417.44886729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11043
total energy-change (2. order) :-0.7408621E-01 (-0.3692431E-03)
number of electron 674.0000014 magnetization 0.4053559
augmentation part 200.1849671 magnetization 0.3855284
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.007416 electrons x Angstroem
Tr[quadrupol] -14400.547953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.222364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26514E-01 rms(broyden)= 0.26512E-01
rms(prec ) = 0.27756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
22.7031 4.5564 2.7387 2.7387 2.4660 2.4660 1.5397 1.5397 1.1049 1.1049
0.8613 0.8613 0.8157 0.8157 0.7854 0.6863 0.6863 0.5476 0.5476 0.6138
0.5565 0.1253 0.3777 0.3777 0.3628 0.3465 0.3151 0.3107 0.1618 0.1648
0.1715 0.1840 0.1912 0.1900 0.2877 0.2699 0.2593 0.2335 0.2513 0.2423
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42982214
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399438.43107105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83368413
PAW double counting = 61734.65034687 -60113.63524524
entropy T*S EENTRO = 0.00135735
eigenvalues EBANDS = -2539.30357076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52247634 eV
energy without entropy = -417.52383369 energy(sigma->0) = -417.52292879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.4490070E-01 (-0.2794508E-03)
number of electron 674.0000014 magnetization 0.2312837
augmentation part 200.1814483 magnetization 0.1942710
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.027794 electrons x Angstroem
Tr[quadrupol] -14399.769459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.750419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24698E-01 rms(broyden)= 0.24697E-01
rms(prec ) = 0.28036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
22.7622 5.4635 2.7551 2.7551 2.8139 2.2638 1.5678 1.5678 1.2004 1.2004
0.8619 0.8619 0.9342 0.8046 0.8046 0.6878 0.6878 0.5475 0.5475 0.5866
0.5866 0.4811 0.4081 0.1257 0.3715 0.3364 0.3364 0.3139 0.3139 0.2902
0.1618 0.1648 0.1715 0.1840 0.1912 0.1900 0.2656 0.2334 0.2535 0.2509
0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40258383
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399424.95165050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78377683
PAW double counting = 61742.34095730 -60121.35851952
entropy T*S EENTRO = 0.00141085
eigenvalues EBANDS = -2553.71813604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56737704 eV
energy without entropy = -417.56878789 energy(sigma->0) = -417.56784732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11035
total energy-change (2. order) :-0.4970422E-01 (-0.1894837E-03)
number of electron 674.0000014 magnetization -0.0145946
augmentation part 200.1775121 magnetization -0.0248083
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.044399 electrons x Angstroem
Tr[quadrupol] -14399.292242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.198748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19719E-01 rms(broyden)= 0.19719E-01
rms(prec ) = 0.23590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
22.8821 6.8548 2.7676 2.7676 2.9666 2.0226 1.5201 1.5201 1.4581 1.4581
0.8641 0.8641 0.9533 0.7974 0.7974 0.6874 0.6874 0.6652 0.6652 0.5603
0.5603 0.5515 0.4104 0.1285 0.3728 0.3523 0.3523 0.3339 0.1617 0.1648
0.1717 0.1840 0.1910 0.1906 0.3140 0.3035 0.2822 0.2655 0.2334 0.2515
0.2473 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85087828
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399417.08089409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73522327
PAW double counting = 61745.14865394 -60124.17652272
entropy T*S EENTRO = 0.00125681
eigenvalues EBANDS = -2562.02787696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61708127 eV
energy without entropy = -417.61833808 energy(sigma->0) = -417.61750020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.3668873E-01 (-0.1143373E-03)
number of electron 674.0000014 magnetization -0.0484871
augmentation part 200.1761574 magnetization -0.0177367
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.046154 electrons x Angstroem
Tr[quadrupol] -14399.047972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 1.246132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16088E-01 rms(broyden)= 0.16088E-01
rms(prec ) = 0.17182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4152
22.8940 8.0514 2.7674 2.7674 2.9527 1.8614 1.7371 1.7371 1.4690 1.4690
0.8589 0.8589 0.8499 0.8499 0.8170 0.8170 0.6854 0.6854 0.5605 0.5605
0.5859 0.5859 0.5329 0.3822 0.3822 0.3581 0.1446 0.3367 0.3122 0.3049
0.1606 0.1653 0.1720 0.1917 0.1917 0.1840 0.2857 0.2315 0.2657 0.2604
0.2406 0.2502 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89825774
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399412.99637519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69580842
PAW double counting = 61743.23095772 -60122.24721159
entropy T*S EENTRO = 0.00126908
eigenvalues EBANDS = -2566.16867639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65376999 eV
energy without entropy = -417.65503908 energy(sigma->0) = -417.65419302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10763
total energy-change (2. order) :-0.2754141E-01 (-0.5124608E-04)
number of electron 674.0000014 magnetization -0.0883235
augmentation part 200.1765388 magnetization -0.0550105
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.046520 electrons x Angstroem
Tr[quadrupol] -14398.922310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 1.394803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12847E-01 rms(broyden)= 0.12847E-01
rms(prec ) = 0.13625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
18.5134 7.1297 2.6617 2.6617 2.6081 1.9965 1.9965 1.0278 1.0278 0.7750
0.7750 1.0116 0.7817 0.7817 0.8304 0.7696 0.7696 0.6402 0.5528 0.4066
0.4066 0.3665 0.3126 0.3126 0.1616 0.1633 0.1725 0.1866 0.1866 0.1904
0.3269 0.3125 0.3125 0.2760 0.2760 0.2702 0.2271 0.2465 0.2465 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04692735
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399410.84369563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66571575
PAW double counting = 61742.39358629 -60121.40444997
entropy T*S EENTRO = 0.00127849
eigenvalues EBANDS = -2568.47287390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68131140 eV
energy without entropy = -417.68258990 energy(sigma->0) = -417.68173757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11326
total energy-change (2. order) :-0.3785664E-01 (-0.6370906E-04)
number of electron 674.0000014 magnetization -0.0370106
augmentation part 200.1777174 magnetization 0.0019465
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.035465 electrons x Angstroem
Tr[quadrupol] -14398.855520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.063356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17544E-01 rms(broyden)= 0.17543E-01
rms(prec ) = 0.22801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3570
19.8502 7.5634 2.6139 2.6139 2.5829 2.0467 2.0467 0.9904 0.9904 1.1059
1.1059 0.8370 0.8370 0.7965 0.7965 0.7650 0.7650 0.6310 0.6310 0.5313
0.4352 0.3758 0.3203 0.3203 0.3577 0.3374 0.3095 0.3059 0.1559 0.1628
0.1711 0.1711 0.1814 0.1909 0.2114 0.2764 0.2629 0.2597 0.2459 0.2459
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71550706
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399410.24705984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62859183
PAW double counting = 61738.54206380 -60117.53522406
entropy T*S EENTRO = 0.00126296
eigenvalues EBANDS = -2568.75650999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71916804 eV
energy without entropy = -417.72043100 energy(sigma->0) = -417.71958903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.3639536E-01 (-0.3399087E-04)
number of electron 674.0000014 magnetization -0.0396783
augmentation part 200.1755157 magnetization -0.0155797
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.034375 electrons x Angstroem
Tr[quadrupol] -14398.872839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 2.261408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77562E-02 rms(broyden)= 0.77556E-02
rms(prec ) = 0.87396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
20.1652 8.1982 2.5966 2.5966 2.5917 2.1396 2.1396 1.2572 1.2572 1.0404
1.0404 0.8359 0.8359 0.7727 0.7727 0.7747 0.7747 0.6638 0.6638 0.5490
0.4180 0.4180 0.3423 0.3423 0.3806 0.3434 0.1537 0.1625 0.1696 0.1696
0.1825 0.1910 0.3160 0.3147 0.3073 0.2148 0.2753 0.2646 0.2525 0.2412
0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91356115
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399410.41431724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59442003
PAW double counting = 61738.99845691 -60117.98839417
entropy T*S EENTRO = 0.00134468
eigenvalues EBANDS = -2569.79283498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75556340 eV
energy without entropy = -417.75690808 energy(sigma->0) = -417.75601163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.2861613E-01 (-0.1904927E-04)
number of electron 674.0000014 magnetization 0.0212892
augmentation part 200.1747523 magnetization 0.0426604
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.026050 electrons x Angstroem
Tr[quadrupol] -14398.860800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.247418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54539E-02 rms(broyden)= 0.54536E-02
rms(prec ) = 0.60624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
20.1101 8.9075 2.5817 2.5817 2.6079 2.1747 2.1747 1.5044 0.9898 0.9898
1.1606 0.8565 0.8565 0.7841 0.7841 0.7885 0.7885 0.6718 0.6678 0.6678
0.5182 0.4477 0.3482 0.3482 0.3819 0.3655 0.1500 0.1623 0.1690 0.1690
0.1826 0.3356 0.1910 0.3164 0.3067 0.3095 0.2125 0.2748 0.2646 0.2525
0.2421 0.2421 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89958562
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399411.04231982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56808141
PAW double counting = 61738.68181228 -60117.67372850
entropy T*S EENTRO = 0.00137404
eigenvalues EBANDS = -2568.15118478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78417953 eV
energy without entropy = -417.78555357 energy(sigma->0) = -417.78463754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10060
total energy-change (2. order) :-0.1225813E-01 (-0.1154390E-04)
number of electron 674.0000014 magnetization 0.0570647
augmentation part 200.1751770 magnetization 0.0608127
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.019338 electrons x Angstroem
Tr[quadrupol] -14398.881208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.752917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39559E-02 rms(broyden)= 0.39556E-02
rms(prec ) = 0.47297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
20.0316 9.3522 2.5724 2.5724 2.5253 2.2248 2.2248 1.7124 1.0085 1.0085
0.8615 0.8615 0.9748 0.9748 0.8858 0.7891 0.7891 0.7688 0.7688 0.6424
0.5592 0.4883 0.4422 0.3770 0.3693 0.3206 0.3206 0.1499 0.1623 0.1690
0.1690 0.1826 0.1910 0.3380 0.3184 0.3063 0.3063 0.2133 0.2755 0.2649
0.2524 0.2422 0.2422 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40509352
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399411.84795973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55724793
PAW double counting = 61738.17605349 -60117.16967406
entropy T*S EENTRO = 0.00136172
eigenvalues EBANDS = -2566.85076074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79643766 eV
energy without entropy = -417.79779938 energy(sigma->0) = -417.79689157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9916
total energy-change (2. order) :-0.7648552E-02 (-0.1050222E-04)
number of electron 674.0000014 magnetization 0.0418809
augmentation part 200.1754461 magnetization 0.0335809
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.012289 electrons x Angstroem
Tr[quadrupol] -14398.943794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.441775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40693E-02 rms(broyden)= 0.40690E-02
rms(prec ) = 0.44086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
12.5401 7.7894 2.4851 2.4851 1.7331 1.7331 1.9029 1.5004 0.6966 0.6966
1.0188 1.0188 0.8850 0.8850 0.7649 0.7649 0.6408 0.5831 0.5831 0.5571
0.4424 0.1318 0.3854 0.1619 0.1658 0.1711 0.1826 0.1924 0.3573 0.3264
0.3264 0.3005 0.3083 0.2828 0.2706 0.2634 0.2504 0.2417 0.2456 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09395820
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399413.29368566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55057079
PAW double counting = 61737.61670135 -60116.61163473
entropy T*S EENTRO = 0.00138047
eigenvalues EBANDS = -2565.09357684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80408621 eV
energy without entropy = -417.80546668 energy(sigma->0) = -417.80454637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8849
total energy-change (2. order) :-0.5358080E-02 (-0.7299267E-05)
number of electron 674.0000014 magnetization 0.0151287
augmentation part 200.1755571 magnetization 0.0078175
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.006245 electrons x Angstroem
Tr[quadrupol] -14398.985444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.205877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33617E-02 rms(broyden)= 0.33614E-02
rms(prec ) = 0.37431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
12.8715 7.8696 2.6796 2.6796 1.7141 1.7141 1.8753 1.7604 1.1473 0.7183
0.7183 0.9920 0.9920 0.7504 0.7504 0.7668 0.7119 0.5879 0.5879 0.5588
0.4164 0.4164 0.1331 0.3852 0.3574 0.3326 0.3326 0.1619 0.1659 0.1712
0.1928 0.1825 0.3064 0.3011 0.2753 0.2639 0.2551 0.2503 0.2416 0.2455
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85806373
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399414.36425705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54644262
PAW double counting = 61737.27452179 -60116.27268868
entropy T*S EENTRO = 0.00138855
eigenvalues EBANDS = -2563.78511547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80944429 eV
energy without entropy = -417.81083284 energy(sigma->0) = -417.80990714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8036
total energy-change (2. order) :-0.1997762E-02 (-0.3978686E-05)
number of electron 674.0000014 magnetization 0.0064279
augmentation part 200.1756678 magnetization 0.0042983
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.001392 electrons x Angstroem
Tr[quadrupol] -14399.032102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.045902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22470E-02 rms(broyden)= 0.22468E-02
rms(prec ) = 0.25954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
13.0129 8.0135 2.7453 2.7453 1.6918 1.6918 1.9143 1.7354 1.3480 0.7135
0.7135 1.0073 1.0073 0.8340 0.8340 0.7510 0.7510 0.5890 0.5890 0.5618
0.5618 0.4532 0.1327 0.3855 0.3578 0.1618 0.1658 0.1712 0.1825 0.1923
0.3269 0.3269 0.3149 0.3050 0.2822 0.2746 0.2635 0.2406 0.2493 0.2493
0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69808955
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399415.36373436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54504797
PAW double counting = 61736.89024396 -60115.88947747
entropy T*S EENTRO = 0.00136291
eigenvalues EBANDS = -2562.62517483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81144205 eV
energy without entropy = -417.81280496 energy(sigma->0) = -417.81189636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7402
total energy-change (2. order) :-0.9747617E-03 (-0.2349896E-05)
number of electron 674.0000014 magnetization 0.0172861
augmentation part 200.1753293 magnetization 0.0161458
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.001871 electrons x Angstroem
Tr[quadrupol] -14399.057089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.106353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15008E-02 rms(broyden)= 0.15003E-02
rms(prec ) = 0.20528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
13.0271 8.1110 3.0243 2.8310 1.6944 1.6944 1.8848 1.8045 1.5347 0.7302
0.7302 1.0995 0.9948 0.9948 0.7379 0.7379 0.7835 0.6542 0.5961 0.5961
0.5354 0.5354 0.4538 0.1339 0.3857 0.3575 0.1616 0.1659 0.1708 0.1827
0.1924 0.3270 0.3270 0.3122 0.3039 0.2782 0.2727 0.2635 0.2400 0.2484
0.2484 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54583487
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399416.05526134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54553467
PAW double counting = 61736.61894406 -60115.61576459
entropy T*S EENTRO = 0.00135074
eigenvalues EBANDS = -2561.78525544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81241681 eV
energy without entropy = -417.81376755 energy(sigma->0) = -417.81286706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7201
total energy-change (2. order) :-0.8314703E-03 (-0.1938097E-05)
number of electron 674.0000014 magnetization 0.0098867
augmentation part 200.1750955 magnetization 0.0061094
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.005454 electrons x Angstroem
Tr[quadrupol] -14399.089340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.342542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20623E-02 rms(broyden)= 0.20622E-02
rms(prec ) = 0.28086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
13.1918 8.1243 3.9135 2.5616 1.6987 1.6987 1.9078 1.9078 1.5260 1.2590
0.7190 0.7190 1.0034 1.0034 0.7654 0.7654 0.7619 0.7619 0.6028 0.6028
0.5572 0.5572 0.4486 0.1333 0.3840 0.1616 0.1658 0.1708 0.1827 0.1923
0.3555 0.3555 0.3259 0.3259 0.3080 0.3038 0.2777 0.2723 0.2635 0.2400
0.2488 0.2453 0.2453 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30964467
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399416.92796728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54686497
PAW double counting = 61736.64308159 -60115.63912411
entropy T*S EENTRO = 0.00135323
eigenvalues EBANDS = -2560.67930157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81324828 eV
energy without entropy = -417.81460151 energy(sigma->0) = -417.81369936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6379
total energy-change (2. order) :-0.4667806E-03 (-0.7862589E-06)
number of electron 674.0000014 magnetization -0.0031053
augmentation part 200.1751106 magnetization -0.0053717
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.007790 electrons x Angstroem
Tr[quadrupol] -14399.122436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.466020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87662E-03 rms(broyden)= 0.87627E-03
rms(prec ) = 0.11015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0741
10.8509 4.2251 3.6187 1.9099 1.9099 2.0817 1.8816 1.5190 0.8558 0.8558
1.1560 1.0397 1.0397 0.7792 0.7369 0.7369 0.6228 0.6228 0.5630 0.5630
0.1042 0.4565 0.3938 0.3635 0.3635 0.1649 0.1649 0.1830 0.1709 0.3405
0.3060 0.3131 0.2927 0.2757 0.2633 0.2633 0.2398 0.2427 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18616586
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399417.64442677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54776065
PAW double counting = 61736.57400808 -60115.57019209
entropy T*S EENTRO = 0.00136304
eigenvalues EBANDS = -2559.84059404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81371507 eV
energy without entropy = -417.81507810 energy(sigma->0) = -417.81416941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6171
total energy-change (2. order) :-0.1839981E-03 (-0.3118162E-06)
number of electron 674.0000014 magnetization 0.0031103
augmentation part 200.1751515 magnetization 0.0034149
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.008494 electrons x Angstroem
Tr[quadrupol] -14399.141227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.482778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58110E-03 rms(broyden)= 0.58063E-03
rms(prec ) = 0.66600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
10.8676 4.5840 3.6281 2.3627 1.8944 1.8944 1.8646 1.5679 1.2607 0.8410
0.8410 1.0273 1.0273 0.7970 0.7439 0.7251 0.6120 0.6120 0.6190 0.5600
0.4664 0.4664 0.1023 0.3947 0.3608 0.3608 0.1647 0.1647 0.1709 0.1829
0.3315 0.3132 0.3056 0.2931 0.2755 0.2645 0.2645 0.2396 0.2428 0.2459
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16940744
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399418.01503654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54834518
PAW double counting = 61736.51797051 -60115.51441662
entropy T*S EENTRO = 0.00136910
eigenvalues EBANDS = -2559.45373835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81389906 eV
energy without entropy = -417.81526817 energy(sigma->0) = -417.81435543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4273
total energy-change (2. order) :-0.1564663E-03 (-0.1761504E-06)
number of electron 674.0000014 magnetization 0.0006263
augmentation part 200.1750960 magnetization -0.0003845
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.009041 electrons x Angstroem
Tr[quadrupol] -14399.148624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.513846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45917E-03 rms(broyden)= 0.45865E-03
rms(prec ) = 0.52708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
10.9793 4.8123 3.6105 2.5861 1.9483 1.9483 1.8179 1.7355 1.3184 0.8499
0.8499 1.0652 0.8820 0.8820 0.7727 0.7076 0.7076 0.6514 0.6514 0.5445
0.5445 0.4665 0.1023 0.3948 0.3641 0.3641 0.1647 0.1647 0.1709 0.1831
0.3370 0.3126 0.3076 0.2935 0.2322 0.2754 0.2698 0.2553 0.2553 0.2424
0.2451 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13833882
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399418.21651932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54870687
PAW double counting = 61736.60064563 -60115.59718062
entropy T*S EENTRO = 0.00136349
eigenvalues EBANDS = -2559.22161061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81405553 eV
energy without entropy = -417.81541902 energy(sigma->0) = -417.81451003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3862
total energy-change (2. order) :-0.1135563E-03 (-0.1383015E-06)
number of electron 674.0000014 magnetization -0.0015968
augmentation part 200.1751579 magnetization -0.0019761
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.009438 electrons x Angstroem
Tr[quadrupol] -14399.155580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.536437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41065E-03 rms(broyden)= 0.41007E-03
rms(prec ) = 0.48631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0862
11.1973 4.8083 3.5021 2.6250 2.0505 2.0505 1.9988 1.6901 1.3953 1.2163
0.8513 0.8513 0.9160 0.9160 0.7577 0.7577 0.6750 0.6750 0.6402 0.6402
0.5632 0.4624 0.1027 0.4148 0.3832 0.1646 0.1646 0.1711 0.1851 0.1851
0.3602 0.3273 0.3174 0.3174 0.3027 0.2939 0.2752 0.2639 0.2639 0.2473
0.2458 0.2402 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11574848
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399418.36850734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54875752
PAW double counting = 61736.56203576 -60115.55854860
entropy T*S EENTRO = 0.00136340
eigenvalues EBANDS = -2559.04721852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81416909 eV
energy without entropy = -417.81553248 energy(sigma->0) = -417.81462355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4207
total energy-change (2. order) :-0.6121973E-04 (-0.1738873E-06)
number of electron 674.0000014 magnetization 0.0020750
augmentation part 200.1752463 magnetization 0.0022505
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.009835 electrons x Angstroem
Tr[quadrupol] -14399.161911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.558970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24556E-03 rms(broyden)= 0.24461E-03
rms(prec ) = 0.30838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
11.2006 4.9018 3.4383 2.8415 1.9581 1.9581 2.0459 1.6611 1.6611 1.2966
0.8408 0.8408 0.9630 0.9630 0.7994 0.7994 0.6824 0.6824 0.6383 0.6383
0.5497 0.5080 0.1022 0.4589 0.4200 0.3864 0.1649 0.1649 0.1824 0.1736
0.1709 0.3606 0.3200 0.3150 0.3150 0.3036 0.2900 0.2753 0.2632 0.2632
0.2402 0.2402 0.2474 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09321432
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399418.49579687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54870085
PAW double counting = 61736.51235146 -60115.50883463
entropy T*S EENTRO = 0.00136520
eigenvalues EBANDS = -2558.89743086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81423031 eV
energy without entropy = -417.81559551 energy(sigma->0) = -417.81468537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3427
total energy-change (2. order) :-0.4236629E-04 (-0.7445416E-07)
number of electron 674.0000014 magnetization -0.0008625
augmentation part 200.1752360 magnetization -0.0015008
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.010107 electrons x Angstroem
Tr[quadrupol] -14399.168708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.574448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20340E-03 rms(broyden)= 0.20226E-03
rms(prec ) = 0.23370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
10.1594 4.9462 3.8967 2.4513 2.4513 1.6882 1.6882 1.0378 1.0378 1.2978
1.2978 0.8731 0.8185 0.8185 0.6385 0.6385 0.6771 0.6771 0.5709 0.4766
0.4517 0.4517 0.1192 0.1648 0.1835 0.1711 0.1745 0.3746 0.3640 0.3267
0.3267 0.2991 0.2964 0.2876 0.2772 0.2702 0.2503 0.2422 0.2429 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07773613
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399418.64488959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54889673
PAW double counting = 61736.52103999 -60115.51748554
entropy T*S EENTRO = 0.00136455
eigenvalues EBANDS = -2558.73313516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81427267 eV
energy without entropy = -417.81563722 energy(sigma->0) = -417.81472752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) :-0.1983286E-04 (-0.4088233E-07)
number of electron 674.0000014 magnetization 0.0017252
augmentation part 200.1752321 magnetization 0.0018195
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.010442 electrons x Angstroem
Tr[quadrupol] -14399.176518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.593453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12657E-03 rms(broyden)= 0.12473E-03
rms(prec ) = 0.14943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
10.1657 5.4321 3.8486 3.2153 2.2751 1.9930 1.6147 1.0002 1.0002 1.3928
1.3310 0.8879 0.8785 0.7452 0.7452 0.7527 0.6363 0.6363 0.5573 0.5219
0.4774 0.4774 0.1134 0.3924 0.3762 0.1648 0.1835 0.1710 0.1744 0.3493
0.3289 0.3174 0.2947 0.2930 0.2817 0.2772 0.2702 0.2505 0.2427 0.2424
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05873144
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399418.80166845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54906286
PAW double counting = 61736.48039865 -60115.47682648
entropy T*S EENTRO = 0.00136482
eigenvalues EBANDS = -2558.55755557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81429250 eV
energy without entropy = -417.81565732 energy(sigma->0) = -417.81474744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3347
total energy-change (2. order) :-0.1554252E-04 (-0.5757134E-07)
number of electron 674.0000014 magnetization 0.0028485
augmentation part 200.1752026 magnetization 0.0023030
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.010533 electrons x Angstroem
Tr[quadrupol] -14399.179942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.598625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13378E-03 rms(broyden)= 0.13204E-03
rms(prec ) = 0.14784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
10.2834 5.7556 3.6937 3.6937 2.2788 2.0832 1.5339 1.5339 1.0003 1.0003
1.1936 1.0818 0.9040 0.7914 0.7914 0.6607 0.6607 0.6333 0.6333 0.5555
0.4992 0.1122 0.4601 0.4204 0.1648 0.1835 0.1710 0.1740 0.3711 0.3711
0.3432 0.3199 0.3199 0.2390 0.2429 0.2452 0.2504 0.2926 0.2926 0.2694
0.2790 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05355930
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399418.88222380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54922719
PAW double counting = 61736.47548635 -60115.47177879
entropy T*S EENTRO = 0.00136572
eigenvalues EBANDS = -2558.47214422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81430805 eV
energy without entropy = -417.81567376 energy(sigma->0) = -417.81476329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.6673225E-05 (-0.3931589E-07)
number of electron 674.0000014 magnetization 0.0028485
augmentation part 200.1752026 magnetization 0.0023030
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.010642 electrons x Angstroem
Tr[quadrupol] -14399.182648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.604823 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04736179
Ewald energy TEWEN = 349528.98156690
-Hartree energ DENC = -399418.94368580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54934228
PAW double counting = 61736.47040948 -60115.46667212
entropy T*S EENTRO = 0.00136389
eigenvalues EBANDS = -2558.40463445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81431472 eV
energy without entropy = -417.81567861 energy(sigma->0) = -417.81476935
--------------------------------------------------------------------------------------------------------
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 -73.8810 2 -73.8799 3 -73.8832 4 -73.8738 5 -73.8750
6 -73.8573 7 -73.8752 8 -73.8744 9 -73.8587 10 -73.8727
11 -73.8741 12 -73.8745 13 -73.8585 14 -73.8719 15 -73.8732
16 -73.8543 17 -74.4025 18 -74.3963 19 -74.4092 20 -74.3975
21 -74.4006 22 -74.3989 23 -74.3975 24 -74.3712 25 -74.4013
26 -74.4062 27 -74.3955 28 -74.3752 29 -74.4154 30 -74.4072
31 -74.3701 32 -74.4092 33 -74.4006 34 -74.3886 35 -74.4128
36 -74.3968 37 -74.3908 38 -74.3986 39 -74.3983 40 -74.3914
41 -74.3937 42 -74.4054 43 -74.4011 44 -74.3974 45 -74.3948
46 -74.4013 47 -74.3968 48 -74.3881 49 -73.9511 50 -73.8623
51 -74.1964 52 -73.8714 53 -73.8678 54 -73.8907 55 -73.8640
56 -73.9041 57 -73.8658 58 -73.8692 59 -73.8852 60 -73.8980
61 -73.8999 62 -73.8806 63 -73.9073 64 -73.8985 65 -41.0418
66 -40.7738 67 -39.8170 68 -40.6484 69 -77.6765 70 -77.1416
71 -76.0246 72 -76.3787 73 -94.5819
E-fermi : -0.2231 XC(G=0): -5.1759 alpha+bet : -5.3847
Fermi energy: -0.2231230785
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0720 1.00000
2 -22.1688 1.00000
3 -21.4575 1.00000
4 -20.4711 1.00000
5 -10.3798 1.00000
6 -9.8407 1.00000
7 -9.7934 1.00000
8 -9.5067 1.00000
9 -8.4673 1.00000
10 -8.0104 1.00000
11 -8.0031 1.00000
12 -7.9996 1.00000
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14 -7.9936 1.00000
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17 -7.3121 1.00000
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35 -6.3052 1.00000
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55 -6.0135 1.00000
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60 -5.9844 1.00000
61 -5.8596 1.00000
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63 -5.7945 1.00000
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65 -5.7890 1.00000
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69 -5.6703 1.00000
70 -5.6689 1.00000
71 -5.6650 1.00000
72 -5.6649 1.00000
73 -5.6315 1.00000
74 -5.3263 1.00000
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78 -5.3120 1.00000
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84 -5.1561 1.00000
85 -5.1541 1.00000
86 -5.1519 1.00000
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88 -5.1322 1.00000
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281 -1.4553 1.00000
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287 -1.4081 1.00000
288 -1.2965 1.00000
289 -1.2948 1.00000
290 -1.2811 1.00000
291 -1.2782 1.00000
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294 -1.2673 1.00000
295 -1.1870 1.00000
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300 -0.9594 1.00000
301 -0.7943 1.00000
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303 -0.7654 1.00000
304 -0.7618 1.00000
305 -0.7590 1.00000
306 -0.7563 1.00000
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309 -0.6756 1.00000
310 -0.5680 1.00000
311 -0.5625 1.00000
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314 -0.5499 1.00000
315 -0.4848 1.00000
316 -0.4493 1.00000
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318 -0.3838 1.00003
319 -0.3625 1.00029
320 -0.3600 1.00038
321 -0.3529 1.00075
322 -0.2542 0.92985
323 -0.2453 0.83738
324 -0.2025 0.18159
325 -0.1994 0.14392
326 -0.1861 0.02660
327 -0.1834 0.01123
328 -0.1814 0.00159
329 -0.1810 -0.00024
330 -0.1793 -0.00720
331 -0.1763 -0.01708
332 -0.1743 -0.02240
333 -0.1729 -0.02560
334 -0.1701 -0.03033
335 -0.1506 -0.02977
336 -0.1324 -0.01391
337 -0.1300 -0.01215
338 -0.1276 -0.01057
339 0.0191 -0.00000
340 0.0311 -0.00000
341 0.0373 -0.00000
342 0.0427 -0.00000
343 0.0488 -0.00000
344 0.0535 -0.00000
345 0.0563 -0.00000
346 0.0568 -0.00000
347 0.0704 -0.00000
348 0.0722 -0.00000
349 0.0758 -0.00000
350 0.0791 -0.00000
351 0.0808 -0.00000
352 0.0843 -0.00000
353 0.2137 -0.00000
354 0.3441 -0.00000
355 0.3491 -0.00000
356 0.3609 -0.00000
357 0.3882 -0.00000
358 0.3885 -0.00000
359 0.3901 -0.00000
360 0.4753 -0.00000
361 0.7168 -0.00000
362 0.7209 -0.00000
363 0.7693 -0.00000
364 1.4205 0.00000
365 1.8331 0.00000
366 1.8361 0.00000
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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) -37.63738
E6 (eV) : -19.8868
E8 (eV) : -17.7505
% 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 385157.88460384428.59993************ -201.15191 273.04635 142.85486
Hartree395355.64364394767.54810************ -81.43388 193.79948 176.51660
E(xc) -2990.54434 -2991.22149 -3010.27771 -0.47944 0.27484 -0.22714
Local ************************798578.82502 257.12820 -460.36700 -327.17868
n-local 308.54833 309.05048 244.79579 -0.52560 0.40614 -0.69023
augment 3335.99165 3337.17444 3450.33012 1.19962 -0.79699 0.44787
Kinetic 9852.02255 9857.26019 10172.15957 24.53547 -5.99406 9.36982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60858 -39.54635 -26.56929 0.00058 -0.01907 -0.03399
-------------------------------------------------------------------------------------
Total -67.19785 -65.86044 1.03322 -0.72695 0.34968 1.05911
in kB -34.81232 -34.11946 0.53527 -0.37660 0.18115 0.54868
external pressure = -22.80 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
-----------------------------------------------------------------------------------------------
-.755E+00 0.958E-01 0.286E+04 0.762E+00 -.880E-01 -.286E+04 -.106E-01 -.244E-02 -.102E+01 0.716E-03 -.112E-02 -.471E-03
-.218E+00 -.428E+00 0.286E+04 0.217E+00 0.438E+00 -.286E+04 0.323E-03 -.127E-01 -.102E+01 -.245E-03 0.204E-03 -.107E-02
-.280E+00 -.339E+00 0.286E+04 0.273E+00 0.341E+00 -.286E+04 0.995E-02 0.365E-02 -.102E+01 0.491E-03 -.642E-04 -.963E-03
-.207E+00 -.588E+00 0.286E+04 0.197E+00 0.594E+00 -.286E+04 0.791E-02 -.410E-02 -.108E+01 -.517E-03 0.117E-02 -.401E-03
-.900E+00 -.254E+00 0.286E+04 0.893E+00 0.226E+00 -.286E+04 0.131E-01 0.298E-01 -.103E+01 -.623E-03 -.513E-03 0.781E-03
-.208E+01 -.888E+00 0.286E+04 0.200E+01 0.856E+00 -.286E+04 0.854E-01 0.382E-01 -.106E+01 0.399E-03 0.698E-03 0.597E-03
-.933E+00 -.130E+00 0.286E+04 0.927E+00 0.116E+00 -.286E+04 0.562E-02 0.106E-01 -.107E+01 0.151E-02 -.719E-03 0.279E-04
-.240E+00 -.546E+00 0.286E+04 0.216E+00 0.565E+00 -.286E+04 0.253E-01 -.117E-01 -.104E+01 -.138E-02 0.546E-03 0.199E-03
0.134E+00 0.142E+01 0.286E+04 -.140E+00 -.136E+01 -.286E+04 0.444E-02 -.627E-01 -.107E+01 0.209E-03 0.517E-03 -.217E-03
0.340E+00 0.111E+01 0.286E+04 -.327E+00 -.106E+01 -.286E+04 -.138E-01 -.472E-01 -.104E+01 -.600E-03 -.347E-03 -.216E-04
0.223E+00 0.457E+00 0.286E+04 -.215E+00 -.446E+00 -.286E+04 -.631E-02 -.771E-02 -.108E+01 0.555E-03 -.423E-03 -.894E-03
0.659E+00 0.443E+00 0.286E+04 -.682E+00 -.418E+00 -.286E+04 0.218E-01 -.262E-01 -.106E+01 -.605E-03 0.650E-03 -.477E-03
0.108E+01 -.202E+00 0.286E+04 -.103E+01 0.174E+00 -.286E+04 -.536E-01 0.328E-01 -.106E+01 0.123E-02 -.515E-04 -.340E-03
0.910E+00 -.266E-01 0.286E+04 -.902E+00 0.200E-02 -.286E+04 -.120E-01 0.276E-01 -.104E+01 0.569E-03 -.307E-03 -.628E-03
0.119E+01 -.779E-01 0.286E+04 -.115E+01 0.752E-01 -.286E+04 -.457E-01 0.636E-02 -.105E+01 -.252E-03 -.158E-03 -.730E-03
0.894E+00 0.146E+00 0.286E+04 -.895E+00 -.140E+00 -.286E+04 -.186E-02 -.367E-02 -.956E+00 -.145E-02 -.839E-04 0.223E-03
0.175E+00 -.132E+01 0.106E+04 -.176E+00 0.130E+01 -.106E+04 0.845E-02 0.173E-01 -.460E+00 0.878E-03 -.178E-02 -.197E-02
-.105E+01 0.903E-01 0.106E+04 0.108E+01 -.866E-01 -.106E+04 -.189E-01 -.124E-01 -.439E+00 0.151E-02 -.187E-02 -.166E-02
-.189E+01 -.157E+01 0.105E+04 0.188E+01 0.157E+01 -.105E+04 0.733E-02 -.828E-02 -.457E+00 0.559E-03 -.847E-03 -.221E-02
0.454E+01 -.147E+01 0.105E+04 -.454E+01 0.146E+01 -.105E+04 -.134E-01 0.201E-01 -.441E+00 -.123E-02 -.960E-03 -.735E-03
-.763E+00 0.221E+01 0.106E+04 0.733E+00 -.220E+01 -.106E+04 0.332E-01 -.167E-01 -.450E+00 -.659E-04 0.347E-03 -.228E-02
0.244E+01 0.455E+01 0.105E+04 -.244E+01 -.453E+01 -.105E+04 0.765E-02 -.429E-01 -.448E+00 -.202E-02 0.985E-03 -.969E-03
0.902E+00 0.135E+00 0.106E+04 -.883E+00 -.995E-01 -.106E+04 -.171E-01 -.350E-01 -.436E+00 -.151E-02 0.184E-02 -.183E-02
0.164E+01 0.136E+01 0.105E+04 -.154E+01 -.131E+01 -.105E+04 -.904E-01 -.575E-01 -.505E+00 -.572E-03 0.870E-03 -.112E-02
-.296E+01 -.428E-01 0.106E+04 0.295E+01 0.675E-01 -.106E+04 0.603E-02 -.359E-01 -.447E+00 0.116E-02 -.949E-03 -.182E-02
-.273E+00 -.382E+01 0.106E+04 0.277E+00 0.380E+01 -.106E+04 -.833E-02 0.168E-01 -.473E+00 -.886E-03 0.667E-03 -.181E-02
-.500E+00 -.191E+01 0.106E+04 0.476E+00 0.190E+01 -.106E+04 0.411E-01 0.162E-01 -.422E+00 -.145E-02 -.109E-03 -.826E-03
0.185E+01 -.336E+01 0.106E+04 -.186E+01 0.329E+01 -.106E+04 0.115E-01 0.642E-01 -.471E+00 -.553E-03 -.280E-03 -.146E-02
-.252E+01 0.144E+01 0.106E+04 0.252E+01 -.143E+01 -.106E+04 0.118E-01 -.117E-03 -.495E+00 0.211E-02 0.312E-04 -.177E-02
0.136E-01 0.183E+01 0.106E+04 -.218E-01 -.181E+01 -.106E+04 -.747E-03 -.284E-01 -.459E+00 0.150E-02 0.153E-03 -.213E-02
-.161E+01 0.362E+01 0.106E+04 0.153E+01 -.358E+01 -.106E+04 0.787E-01 -.313E-01 -.474E+00 0.466E-03 0.223E-03 -.173E-02
-.253E+00 -.795E+00 0.106E+04 0.270E+00 0.812E+00 -.106E+04 -.321E-03 -.232E-01 -.449E+00 0.764E-04 0.167E-02 -.170E-02
0.591E+00 0.133E+02 -.757E+03 -.802E+00 -.132E+02 0.757E+03 0.229E+00 -.106E+00 0.167E+00 -.169E-02 0.786E-03 -.153E-02
0.111E+02 -.137E+02 -.771E+03 -.111E+02 0.136E+02 0.771E+03 0.410E-02 0.163E+00 0.250E+00 -.121E-02 -.104E-02 -.177E-02
0.169E+02 0.895E+01 -.789E+03 -.166E+02 -.880E+01 0.789E+03 -.277E+00 -.166E+00 0.886E-01 -.111E-02 0.542E-03 -.221E-02
0.713E+01 -.578E+01 -.779E+03 -.712E+01 0.578E+01 0.779E+03 -.214E-01 0.124E-02 0.456E+00 0.995E-03 -.213E-02 -.238E-02
-.273E+01 0.146E+02 -.774E+03 0.278E+01 -.146E+02 0.773E+03 -.487E-01 -.284E-01 0.533E+00 0.506E-03 0.548E-03 -.180E-02
-.758E+00 -.297E+00 -.786E+03 0.780E+00 0.303E+00 0.786E+03 -.184E-01 -.286E-03 0.483E+00 0.571E-03 -.930E-03 -.180E-02
0.407E+01 0.127E+02 -.778E+03 -.407E+01 -.127E+02 0.777E+03 -.338E-02 -.190E-02 0.453E+00 -.157E-02 0.186E-02 -.163E-02
0.501E+01 -.578E+01 -.778E+03 -.497E+01 0.578E+01 0.778E+03 -.466E-01 0.350E-02 0.536E+00 0.853E-03 -.118E-02 -.207E-02
-.106E+02 -.726E+01 -.776E+03 0.106E+02 0.725E+01 0.776E+03 0.335E-02 0.754E-02 0.478E+00 0.127E-02 -.143E-02 -.212E-02
-.139E+02 0.901E+01 -.752E+03 0.139E+02 -.909E+01 0.752E+03 -.308E-02 0.740E-01 0.531E+00 0.113E-02 -.181E-03 -.215E-02
-.753E+01 -.133E+02 -.746E+03 0.752E+01 0.133E+02 0.746E+03 0.185E-01 -.166E-01 0.420E+00 -.105E-02 -.388E-03 -.146E-02
-.255E+01 0.392E+01 -.777E+03 0.257E+01 -.396E+01 0.776E+03 -.311E-01 0.402E-01 0.541E+00 0.169E-02 -.374E-03 -.287E-02
-.515E+01 -.814E+01 -.781E+03 0.514E+01 0.813E+01 0.781E+03 0.786E-03 0.108E-01 0.478E+00 -.817E-03 0.698E-03 -.168E-02
0.247E+01 0.230E+01 -.782E+03 -.251E+01 -.227E+01 0.781E+03 0.401E-01 -.362E-01 0.529E+00 -.522E-03 0.205E-02 -.239E-02
0.832E+00 -.139E+02 -.770E+03 -.895E+00 0.140E+02 0.769E+03 0.656E-01 -.224E-01 0.557E+00 -.602E-03 0.450E-03 -.197E-02
-.382E+01 0.439E+01 -.788E+03 0.382E+01 -.440E+01 0.788E+03 0.903E-02 0.529E-02 0.398E+00 0.159E-02 0.725E-03 -.256E-02
-.381E+02 0.219E+02 -.242E+04 0.386E+02 -.220E+02 0.242E+04 -.516E+00 0.769E-01 0.121E+01 -.816E-03 0.413E-04 -.669E-03
0.510E+01 0.794E+02 -.257E+04 -.492E+01 -.798E+02 0.256E+04 -.178E+00 0.333E+00 0.983E+00 -.903E-03 0.100E-02 -.346E-03
0.597E+02 0.216E+02 -.244E+04 -.599E+02 -.217E+02 0.244E+04 0.120E+00 0.157E+00 0.210E+01 -.991E-03 0.457E-07 -.137E-02
-.318E+02 0.541E+02 -.260E+04 0.318E+02 -.541E+02 0.260E+04 -.313E-02 0.143E-01 0.676E+00 0.630E-03 0.222E-03 -.543E-03
0.108E+02 -.843E+02 -.253E+04 -.107E+02 0.847E+02 0.252E+04 -.182E+00 -.392E+00 0.826E+00 -.870E-03 -.473E-03 -.804E-03
0.494E+01 -.212E+02 -.263E+04 -.496E+01 0.212E+02 0.263E+04 0.124E-01 -.304E-02 0.926E+00 0.413E-03 -.166E-03 -.740E-03
0.431E+02 -.485E+02 -.259E+04 -.432E+02 0.487E+02 0.259E+04 0.137E+00 -.243E+00 0.736E+00 0.371E-03 -.127E-02 -.113E-02
0.158E+01 0.116E+02 -.263E+04 -.158E+01 -.116E+02 0.263E+04 -.106E-02 0.268E-01 0.950E+00 0.483E-03 -.344E-03 -.129E-03
0.324E+02 0.414E+02 -.261E+04 -.325E+02 -.417E+02 0.260E+04 0.179E+00 0.343E+00 0.119E+01 -.665E-03 0.133E-02 -.118E-02
0.363E+02 0.702E+01 -.260E+04 -.367E+02 -.701E+01 0.260E+04 0.366E+00 -.101E-01 0.108E+01 0.755E-03 -.629E-03 -.178E-02
-.665E+01 0.168E+02 -.263E+04 0.663E+01 -.168E+02 0.263E+04 0.128E-01 0.320E-02 0.971E+00 0.947E-03 0.639E-03 -.146E-02
-.542E+02 0.102E+02 -.258E+04 0.543E+02 -.102E+02 0.258E+04 -.470E-01 -.123E-01 0.810E+00 0.109E-02 -.552E-03 -.108E-02
-.559E+01 0.261E+01 -.263E+04 0.559E+01 -.267E+01 0.263E+04 0.193E-03 0.581E-01 0.986E+00 -.482E-03 0.695E-03 -.703E-04
-.448E+02 -.579E+02 -.257E+04 0.448E+02 0.579E+02 0.257E+04 0.119E-01 0.554E-01 0.507E+00 -.380E-03 -.237E-03 -.367E-03
-.827E+00 -.315E+02 -.262E+04 0.863E+00 0.315E+02 0.262E+04 -.361E-01 0.245E-01 0.963E+00 -.410E-03 0.870E-03 -.706E-03
-.106E+02 -.211E+02 -.262E+04 0.106E+02 0.211E+02 0.262E+04 0.323E-01 0.513E-03 0.980E+00 0.891E-03 -.111E-02 -.656E-03
-.493E+02 0.878E+02 -.278E+03 0.533E+02 -.943E+02 0.277E+03 -.406E+01 0.683E+01 0.101E+01 -.170E-04 -.303E-04 0.380E-04
-.485E+02 -.667E+02 -.257E+03 0.522E+02 0.720E+02 0.253E+03 -.376E+01 -.559E+01 0.366E+01 -.280E-04 -.305E-05 0.181E-04
-.352E+02 0.994E+00 -.315E+03 0.419E+02 -.731E+00 0.317E+03 -.687E+01 -.311E+00 -.171E+01 -.693E-04 -.140E-04 -.117E-04
0.526E+02 -.793E+02 -.325E+03 -.562E+02 0.866E+02 0.327E+03 0.350E+01 -.732E+01 -.154E+01 -.431E-04 -.290E-04 -.105E-04
-.308E+00 0.265E+02 -.171E+04 -.313E+02 -.209E+02 0.173E+04 0.318E+02 -.566E+01 -.208E+02 -.243E-03 -.751E-04 0.988E-04
0.142E+03 0.619E+02 -.187E+04 -.160E+03 -.991E+02 0.186E+04 0.177E+02 0.372E+02 0.437E+01 -.362E-03 -.927E-04 -.249E-03
-.311E+03 0.257E+02 -.142E+04 0.357E+03 -.258E+02 0.141E+04 -.468E+02 -.286E-01 0.101E+02 0.180E-03 -.109E-03 0.799E-03
0.139E+03 -.249E+03 -.142E+04 -.161E+03 0.293E+03 0.143E+04 0.221E+02 -.438E+02 -.130E+02 -.174E-03 0.149E-03 0.901E-03
0.897E+02 0.200E+03 -.146E+04 -.935E+02 -.207E+03 0.146E+04 0.562E+01 0.617E+01 -.223E+01 -.455E-04 -.830E-04 0.809E-03
-----------------------------------------------------------------------------------------------
-.192E+02 0.123E+02 0.214E+02 0.142E-12 -.284E-13 -.198E-10 0.192E+02 -.123E+02 -.213E+02 -.742E-03 -.270E-03 -.734E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08166 6.39977 29.03670 -0.003538 0.004238 -0.005131
9.69646 8.79899 29.03631 -0.000575 -0.002534 -0.008058
8.31122 6.39983 29.03649 0.003396 0.005752 -0.006601
6.92461 8.80003 29.03318 -0.002602 0.003578 -0.022899
12.46753 3.99840 29.03870 0.004748 0.001135 0.014929
11.08073 1.59809 29.03407 0.004851 0.007215 -0.013807
9.69647 3.99837 29.03379 0.000909 -0.003421 -0.018696
2.76658 1.59855 29.03865 0.000256 0.007422 0.007662
15.23953 8.80152 29.03387 -0.001144 -0.002362 -0.012914
13.85346 6.40029 29.03760 -0.001477 -0.003901 0.014698
12.46820 8.79983 29.03406 0.001850 0.002908 -0.013664
5.53893 6.40024 29.03691 -0.001532 -0.000615 0.009026
8.31214 1.59763 29.03395 -0.002850 0.004342 -0.015955
6.92554 3.99848 29.03701 -0.003998 0.002556 0.006926
5.53942 1.59769 29.03819 -0.005057 0.003373 0.010602
4.15260 3.99871 29.03682 -0.004523 0.001600 0.008940
12.46784 7.19681 2.27896 0.008696 -0.002504 -0.078675
11.08394 4.79927 2.27842 0.006748 -0.010690 -0.081928
9.69695 7.19828 2.28285 0.003776 -0.001234 -0.068753
2.77145 4.79501 2.29043 -0.009656 0.005950 -0.069262
11.08087 9.59875 2.27876 0.003306 0.000015 -0.079868
4.15164 2.40239 2.28947 0.002677 -0.017453 -0.071054
8.31273 9.59973 2.27742 0.000204 0.002736 -0.084003
1.38969 2.40224 2.28550 0.004998 0.000614 -0.074384
8.31155 4.79966 2.27635 -0.003078 -0.012242 -0.082213
6.92617 7.19918 2.27685 -0.005500 -0.001928 -0.073628
5.53473 4.79604 2.28490 0.016514 0.003364 -0.080343
4.15293 7.19291 2.27974 0.000912 -0.003043 -0.079474
9.69885 2.39619 2.27803 0.005511 0.012532 -0.076687
13.85542 9.60061 2.27783 -0.007434 -0.008002 -0.082401
6.91935 2.40012 2.28007 -0.002516 0.002780 -0.082626
16.62631 9.60136 2.27612 0.016095 -0.004696 -0.087569
5.52887 3.19660 4.54076 0.015782 -0.001858 0.095298
4.15544 5.58805 4.54586 0.005776 0.016859 0.105635
2.78119 3.20085 4.55920 -0.015503 -0.010450 0.100922
12.46873 5.59463 4.53057 -0.007872 0.004239 0.086812
6.93044 0.79533 4.52364 0.003022 0.000637 0.064992
11.08723 7.99488 4.52693 0.003817 0.004629 0.067271
4.15427 0.78990 4.52884 -0.002387 -0.008285 0.082031
13.85942 7.99613 4.52163 0.000874 0.004223 0.061338
9.69846 5.59056 4.52947 -0.004614 -0.004755 0.073637
8.31696 3.18738 4.51616 -0.003577 0.001447 0.051857
6.92945 5.59863 4.52160 0.008587 0.005189 0.068940
11.08775 3.19116 4.52387 -0.004193 0.000592 0.070419
8.31072 7.99523 4.52740 -0.006510 -0.000201 0.069576
1.38178 0.79646 4.52305 -0.000879 -0.003534 0.065847
5.53732 7.99944 4.51823 0.001493 0.001402 0.058403
9.69949 0.79365 4.53249 0.001502 0.000009 0.058416
6.95042 3.98565 6.77906 -0.011006 -0.009666 -0.031309
5.55003 1.56631 6.81805 0.000372 -0.003568 0.005924
4.15263 3.98184 6.88190 -0.017631 0.007050 -0.003185
8.31767 1.58438 6.83609 -0.001758 -0.007175 0.007383
5.55373 6.40731 6.81189 -0.013830 0.002925 0.007807
15.24374 8.79126 6.82790 -0.000601 0.000628 0.002083
13.84632 6.40402 6.82171 0.004503 -0.001439 0.005196
12.47334 8.78705 6.82593 -0.001481 0.004717 0.001143
2.76212 1.56717 6.82256 -0.001013 0.002676 0.009353
12.45067 3.98963 6.82498 -0.003146 0.000068 0.004584
11.08378 1.58607 6.82926 -0.002051 0.002054 0.005882
9.70265 3.98722 6.83035 0.013400 0.004324 0.005757
9.70002 8.78185 6.82741 -0.004854 -0.001157 -0.000950
8.31816 6.38939 6.83940 0.003782 0.008347 0.014836
6.92847 8.78746 6.82437 -0.000117 -0.001903 -0.000859
11.08193 6.38979 6.82975 -0.004580 -0.001505 -0.002121
7.29030 3.39220 9.55551 -0.091331 0.322519 -0.124999
7.28087 4.93572 9.20553 -0.122595 -0.306402 0.062368
5.19004 4.16665 9.37428 -0.127504 -0.047828 -0.166316
3.82380 4.96881 9.31672 -0.080100 0.008215 0.002578
6.77634 4.22484 9.68949 0.185484 -0.042604 -0.438959
4.21417 4.09155 9.13116 -0.083047 0.004319 0.046324
8.52556 4.47909 11.75799 -1.075029 -0.156865 0.504714
6.47666 5.71340 12.41852 -0.448100 0.514398 0.049796
7.08194 4.45583 12.06877 1.856950 -0.309757 0.149387
-----------------------------------------------------------------------------------
total drift: 0.000236 0.000445 -0.001857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4516970033 eV
energy without entropy= -455.4530608918 energy(sigma->0) = -455.45215163
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.792
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.204 7.793
7 0.375 0.214 7.203 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.205 7.793
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.203 7.791
13 0.375 0.213 7.204 7.793
14 0.375 0.214 7.203 7.791
15 0.375 0.214 7.203 7.791
16 0.376 0.213 7.203 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.838
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.840
25 0.366 0.274 7.198 7.838
26 0.366 0.275 7.197 7.838
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.201 7.839
29 0.366 0.274 7.195 7.836
30 0.366 0.274 7.196 7.836
31 0.365 0.273 7.201 7.840
32 0.366 0.274 7.196 7.836
33 0.367 0.276 7.197 7.840
34 0.366 0.274 7.198 7.838
35 0.366 0.275 7.194 7.836
36 0.366 0.274 7.199 7.838
37 0.366 0.274 7.199 7.839
38 0.366 0.274 7.198 7.837
39 0.366 0.274 7.199 7.839
40 0.366 0.274 7.199 7.840
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.199 7.838
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.840
48 0.366 0.274 7.200 7.840
49 0.377 0.224 7.215 7.816
50 0.375 0.214 7.211 7.799
51 0.355 0.238 7.168 7.761
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.804
54 0.376 0.215 7.201 7.793
55 0.376 0.215 7.210 7.802
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.208 7.795
58 0.375 0.213 7.208 7.796
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.200 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.145 0.605 0.343 2.093
66 1.129 0.609 0.335 2.073
67 1.134 0.724 0.335 2.193
68 1.169 0.624 0.350 2.143
69 0.147 0.642 0.000 0.789
70 0.147 0.639 0.000 0.786
71 0.155 0.621 0.000 0.776
72 0.155 0.625 0.000 0.780
73 0.523 0.694 0.108 1.325
--------------------------------------------------
tot 29.41 21.45 462.31 513.16
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): 6450.152
User time (sec): 5210.225
System time (sec): 1239.927
Elapsed time (sec): 6463.603
Maximum memory used (kb): 216596.
Average memory used (kb): N/A
Minor page faults: 263209
Major page faults: 0
Voluntary context switches: 3519