iterations/neb1_max1_image02_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 0.666 1.000- 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 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.416 0.666 0.999- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.166 0.916 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- 8 2.77 7 2.77 16 2.77 6 2.77 10 2.77 1 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 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.82
7 0.666 0.416 0.999- 6 2.77 5 2.77 14 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- 16 2.77 5 2.77 4 2.77 15 2.77 6 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.916 0.916 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 0.666 1.000- 11 2.77 1 2.77 12 2.77 5 2.77 9 2.77 16 2.77 28 2.80 17 2.80
20 2.81
11 0.666 0.916 0.999- 10 2.77 15 2.77 9 2.77 2 2.77 1 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.166 0.666 1.000- 4 2.77 10 2.77 3 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80
27 2.81
13 0.666 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 2.81
14 0.416 0.416 1.000- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.80 31 2.80
27 2.81
15 0.416 0.166 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.81
16 0.166 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.81
22 2.81
17 0.749 0.749 0.079- 38 2.76 40 2.76 36 2.77 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 0.749 0.499 0.079- 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 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 21 2.77 17 2.77 26 2.77 18 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 1.000 0.499 0.079- 36 2.76 34 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78
35 2.78 16 2.81 5 2.81 10 2.81
21 0.499 0.999 0.079- 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 2.75 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 2.81 8 2.81 15 2.81
23 0.249 0.999 0.079- 46 2.76 39 2.76 45 2.76 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 1.000 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 2.79 8 2.80 5 2.80 6 2.82
25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.78 14 2.80 3 2.80 7 2.80
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.76 19 2.77 25 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 0.499 0.079- 43 2.75 20 2.76 22 2.76 34 2.77 33 2.77 31 2.77 28 2.77 25 2.78
26 2.78 16 2.80 14 2.81 12 2.81
28 0.999 0.749 0.079- 47 2.75 40 2.76 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 0.749 0.249 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.80 13 2.80 7 2.80
30 0.749 1.000 0.079- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.78 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.498 0.250 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 33 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.999 1.000 0.078- 47 2.75 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 4 2.80 9 2.80
33 0.332 0.333 0.157- 35 2.75 22 2.75 49 2.76 34 2.76 27 2.77 39 2.77 31 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.083 0.582 0.157- 35 2.75 33 2.76 20 2.76 27 2.77 36 2.77 43 2.77 28 2.78 40 2.78
47 2.78 53 2.78 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78
24 2.79 58 2.79 57 2.79 51 2.80
36 0.833 0.582 0.156- 20 2.76 18 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.80
37 0.583 0.083 0.156- 30 2.76 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 0.583 0.832 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 0.333 0.082 0.156- 22 2.76 21 2.76 23 2.76 45 2.77 38 2.77 46 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.80
40 0.833 0.833 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.80 56 2.80
41 0.583 0.582 0.156- 18 2.76 19 2.76 25 2.76 43 2.77 36 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.156- 29 2.75 31 2.75 49 2.76 25 2.76 48 2.76 37 2.76 41 2.77 44 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.333 0.583 0.156- 27 2.75 25 2.76 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 29 2.76 46 2.76 18 2.76 48 2.77 36 2.77 42 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.333 0.832 0.156- 19 2.76 26 2.76 23 2.76 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.75 23 2.76 32 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.082 0.833 0.156- 28 2.75 32 2.75 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.81 63 2.81
48 0.833 0.082 0.156- 42 2.76 47 2.76 32 2.77 30 2.77 29 2.77 40 2.77 44 2.77 46 2.77
37 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.415 0.233- 66 2.64 33 2.76 42 2.76 60 2.76 52 2.77 43 2.77 62 2.77 50 2.79
53 2.80 51 2.80
50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 39 2.79 49 2.79 51 2.80
33 2.80
51 0.166 0.415 0.237- 68 2.66 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 35 2.80
53 2.80 33 2.84 34 2.84
52 0.667 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.166 0.667 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.80 49 2.80
51 2.80
54 0.916 0.916 0.235- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 51 2.79 36 2.79 34 2.79 53 2.80
40 2.80
56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 46 2.79 58 2.80
39 2.80
58 0.914 0.415 0.235- 60 2.75 64 2.76 59 2.77 51 2.78 35 2.79 55 2.79 44 2.79 57 2.80
36 2.80
59 0.916 0.165 0.235- 58 2.77 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.667 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.80
62 0.417 0.665 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81
43 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 62 2.77 59 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.666 0.665 0.235- 62 2.76 58 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.490 0.356 0.326- 69 0.99 66 1.58 67 2.33
66 0.406 0.518 0.316- 69 1.00 65 1.58 67 2.28 49 2.64
67 0.252 0.439 0.322- 70 1.01 68 1.58 66 2.28 65 2.33 51 2.71
68 0.087 0.530 0.320- 70 0.98 67 1.58 51 2.66
69 0.399 0.441 0.331- 65 0.99 66 1.00
70 0.165 0.435 0.315- 68 0.98 67 1.01
71 0.544 0.462 0.405-
72 0.292 0.591 0.424-
73 0.414 0.459 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
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665621830 0.666141710 0.999526680
0.415784610 0.915981000 0.999493620
0.415766340 0.666159310 0.999499380
0.165679370 0.916153920 0.999356170
0.915719020 0.416022060 0.999674180
0.915612200 0.166083310 0.999446590
0.665793750 0.415998820 0.999405690
0.165686830 0.166130130 0.999693710
0.915550710 0.916292710 0.999379700
0.915593480 0.666165890 0.999571700
0.665716220 0.916076690 0.999413280
0.165657560 0.666184920 0.999501240
0.665931760 0.165954470 0.999428990
0.415824090 0.415995940 0.999509830
0.415802010 0.165964280 0.999636250
0.165684050 0.416018080 0.999610400
0.749199260 0.749102390 0.078604610
0.749262220 0.499409420 0.078594970
0.499221380 0.749265740 0.078734020
0.999730270 0.498971180 0.079087110
0.499021560 0.999255320 0.078612370
0.248811170 0.249838860 0.079113480
0.249324800 0.999430140 0.078545510
0.999793370 0.249862030 0.078944790
0.499194180 0.499411630 0.078441680
0.249212210 0.749429020 0.078454270
0.248896500 0.499100210 0.078773650
0.999383240 0.748764260 0.078559290
0.749468230 0.249183380 0.078572450
0.749128390 0.999519050 0.078549760
0.498494690 0.249541600 0.078633070
0.999050610 0.999694620 0.078449250
0.331536590 0.332600270 0.156509110
0.083061690 0.581867540 0.156589620
0.083619350 0.333118750 0.157365350
0.832650410 0.582276750 0.156197480
0.582939230 0.082521380 0.155960920
0.583051830 0.832308830 0.156044000
0.332882310 0.081934630 0.156186130
0.832962590 0.832569630 0.155814230
0.583084890 0.581850540 0.156079330
0.583524690 0.331613890 0.155617970
0.332833090 0.582865150 0.155709730
0.833384900 0.331976140 0.155971850
0.332550700 0.832493410 0.155985710
0.082575360 0.082724820 0.155961060
0.082142840 0.833041790 0.155611220
0.832897700 0.082409010 0.156189020
0.418166400 0.414913720 0.233219500
0.417967040 0.163079710 0.234993920
0.165695530 0.414927870 0.237248250
0.666909420 0.164785000 0.235499230
0.166329760 0.667414550 0.234443570
0.916313220 0.915523470 0.235192230
0.914440000 0.666968550 0.234964710
0.666621150 0.915022960 0.235183890
0.166731010 0.163168630 0.235279950
0.914463400 0.415318520 0.235300710
0.916380400 0.164967440 0.235324090
0.666776810 0.415048410 0.235259500
0.416796940 0.914507360 0.235250790
0.416847500 0.665351060 0.235494000
0.166574650 0.915107150 0.235078100
0.666049000 0.665296610 0.235321110
0.490304970 0.356188300 0.325757260
0.405781280 0.517794630 0.316115970
0.251658660 0.439275020 0.322165100
0.087142150 0.529764770 0.320138500
0.398842650 0.440522790 0.331242720
0.164796580 0.434854960 0.315122450
0.544107900 0.461868600 0.404961150
0.291872280 0.590544530 0.424094490
0.414281410 0.458830180 0.414519750
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
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 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)
0.66562183 0.66614171 0.99952668
0.41578461 0.91598100 0.99949362
0.41576634 0.66615931 0.99949938
0.16567937 0.91615392 0.99935617
0.91571902 0.41602206 0.99967418
0.91561220 0.16608331 0.99944659
0.66579375 0.41599882 0.99940569
0.16568683 0.16613013 0.99969371
0.91555071 0.91629271 0.99937970
0.91559348 0.66616589 0.99957170
0.66571622 0.91607669 0.99941328
0.16565756 0.66618492 0.99950124
0.66593176 0.16595447 0.99942899
0.41582409 0.41599594 0.99950983
0.41580201 0.16596428 0.99963625
0.16568405 0.41601808 0.99961040
0.74919926 0.74910239 0.07860461
0.74926222 0.49940942 0.07859497
0.49922138 0.74926574 0.07873402
0.99973027 0.49897118 0.07908711
0.49902156 0.99925532 0.07861237
0.24881117 0.24983886 0.07911348
0.24932480 0.99943014 0.07854551
0.99979337 0.24986203 0.07894479
0.49919418 0.49941163 0.07844168
0.24921221 0.74942902 0.07845427
0.24889650 0.49910021 0.07877365
0.99938324 0.74876426 0.07855929
0.74946823 0.24918338 0.07857245
0.74912839 0.99951905 0.07854976
0.49849469 0.24954160 0.07863307
0.99905061 0.99969462 0.07844925
0.33153659 0.33260027 0.15650911
0.08306169 0.58186754 0.15658962
0.08361935 0.33311875 0.15736535
0.83265041 0.58227675 0.15619748
0.58293923 0.08252138 0.15596092
0.58305183 0.83230883 0.15604400
0.33288231 0.08193463 0.15618613
0.83296259 0.83256963 0.15581423
0.58308489 0.58185054 0.15607933
0.58352469 0.33161389 0.15561797
0.33283309 0.58286515 0.15570973
0.83338490 0.33197614 0.15597185
0.33255070 0.83249341 0.15598571
0.08257536 0.08272482 0.15596106
0.08214284 0.83304179 0.15561122
0.83289770 0.08240901 0.15618902
0.41816640 0.41491372 0.23321950
0.41796704 0.16307971 0.23499392
0.16569553 0.41492787 0.23724825
0.66690942 0.16478500 0.23549923
0.16632976 0.66741455 0.23444357
0.91631322 0.91552347 0.23519223
0.91444000 0.66696855 0.23496471
0.66662115 0.91502296 0.23518389
0.16673101 0.16316863 0.23527995
0.91446340 0.41531852 0.23530071
0.91638040 0.16496744 0.23532409
0.66677681 0.41504841 0.23525950
0.41679694 0.91450736 0.23525079
0.41684750 0.66535106 0.23549400
0.16657465 0.91510715 0.23507810
0.66604900 0.66529661 0.23532111
0.49030497 0.35618830 0.32575726
0.40578128 0.51779463 0.31611597
0.25165866 0.43927502 0.32216510
0.08714215 0.52976477 0.32013850
0.39884265 0.44052279 0.33124272
0.16479658 0.43485496 0.31512245
0.54410790 0.46186860 0.40496115
0.29187228 0.59054453 0.42409449
0.41428141 0.45883018 0.41451975
position of ions in cartesian coordinates (Angst):
11.07240578 6.39598426 29.03865915
9.68745713 8.79482544 29.03769868
8.30238055 6.39615324 29.03786602
6.91552394 8.79648573 29.03370543
12.45868254 3.99445119 29.04294438
11.07197530 1.59465504 29.03633235
9.68765726 3.99422805 29.03514410
2.75788735 1.59510459 29.04351178
15.23004179 8.79781833 29.03438903
13.84395048 6.39621642 29.03996709
12.45895432 8.79574421 29.03536461
5.52959151 6.39639914 29.03792006
8.30307904 1.59341798 29.03582102
6.91625271 3.99420040 29.03816962
5.52996993 1.59351217 29.04184243
4.14309786 3.99441298 29.04109142
12.45890875 7.19253429 2.28365338
11.07544632 4.79509801 2.28337331
9.68833455 7.19410270 2.28741305
13.84993115 4.79089023 2.29767116
11.07192388 9.59438690 2.28387882
4.14351373 2.39883705 2.29843728
8.30453000 9.59606544 2.28193638
12.46970664 2.39905952 2.29353643
8.30297924 4.79511923 2.27891987
6.91741305 7.19567044 2.27928564
5.52622759 4.79212912 2.28856440
15.23079909 7.18928772 2.28233672
9.69061481 2.39254344 2.28271905
13.84629523 9.59691911 2.28205985
6.91008208 2.39598290 2.28448021
16.61813113 9.59860485 2.27913979
5.51946591 3.19347379 4.54696687
4.14645020 5.58682270 4.54930588
2.77370646 3.19845199 4.57184271
12.45933372 5.59075174 4.53791327
6.92044201 0.79233208 4.53104063
11.07809956 7.99144400 4.53345430
4.14483336 0.78669838 4.53758352
13.85028087 7.99394808 4.52677893
9.69006311 5.58665947 4.53448073
8.30776480 3.18400302 4.52107711
6.92117090 5.59640129 4.52374295
11.07994805 3.18748118 4.53135817
8.30184183 7.99321625 4.53176084
1.37408564 0.79428542 4.53104470
5.52863487 7.99848154 4.52088100
9.69108363 0.79125316 4.53766748
6.93622243 3.98380942 6.77558859
5.53798293 1.56581586 6.82713977
4.13718161 3.98394528 6.89263349
8.30743536 1.58218927 6.84182024
5.54386052 6.40820548 6.81115077
15.23423142 8.79043244 6.83290115
13.83561147 6.40392319 6.82629115
12.46314588 8.78562678 6.83265885
2.75304714 1.56666963 6.83544963
12.44086157 3.98769612 6.83605276
11.07430649 1.58394097 6.83673200
9.69328780 3.98510265 6.83485551
9.69051168 8.78067623 6.83460246
8.30988676 6.38839280 6.84166830
6.91964711 8.78643513 6.82958540
11.07245700 6.38787000 6.83664543
7.41047411 3.41995513 9.46403356
7.36922501 4.97162428 9.18393084
5.22521343 4.21771534 9.35967265
3.90286075 5.08655602 9.30079504
6.86394454 4.22969585 9.62339939
4.23767987 4.17527598 9.15506669
8.59281526 4.43464844 11.76509746
6.50961276 5.67013514 12.32096710
7.13659863 4.40547494 12.04279783
--------------------------------------------------------------------------------------------------------
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 4731 (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) : 0.4214117E+04 (-0.2538034E+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 262,
dipolmoment 0.000000 0.000000 -0.000182 electrons x Angstroem
Tr[quadrupol] -14400.065774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010320 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64187540
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -400132.56996226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43121018
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00052516
eigenvalues EBANDS = 2460.53151200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4214.11663866 eV
energy without entropy = 4214.11716382 energy(sigma->0) = 4214.11681371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4319906E+04 (-0.3925307E+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 262,
dipolmoment 0.000000 0.000000 -0.000182 electrons x Angstroem
Tr[quadrupol] -14400.065774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010320 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64187540
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -400132.56996226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43121018
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00443580
eigenvalues EBANDS = -1859.37896250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.78887489 eV
energy without entropy = -105.79331069 energy(sigma->0) = -105.79035349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3214480E+03 (-0.3006009E+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 262,
dipolmoment 0.000000 0.000000 -0.000182 electrons x Angstroem
Tr[quadrupol] -14400.065774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010320 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64187540
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -400132.56996226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43121018
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01448828
eigenvalues EBANDS = -2180.83702197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.23688188 eV
energy without entropy = -427.25137016 energy(sigma->0) = -427.24171130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8528354E+01 (-0.8424880E+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 262,
dipolmoment 0.000000 0.000000 -0.000182 electrons x Angstroem
Tr[quadrupol] -14400.065774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010320 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64187540
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -400132.56996226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43121018
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01471452
eigenvalues EBANDS = -2189.36560225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.76523591 eV
energy without entropy = -435.77995044 energy(sigma->0) = -435.77014075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2913317E+00 (-0.2906648E+00)
number of electron 674.0000010 magnetization 69.8775825
augmentation part 188.3482986 magnetization 53.6255511
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.000182 electrons x Angstroem
Tr[quadrupol] -14400.065774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99455E+01 rms(broyden)= 0.99451E+01
rms(prec ) = 0.10021E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64187540
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -400132.56996226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43121018
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01475072
eigenvalues EBANDS = -2189.65697011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.05656758 eV
energy without entropy = -436.07131829 energy(sigma->0) = -436.06148448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4834958E+02 (-0.1090729E+02)
number of electron 674.0000011 magnetization 67.1743179
augmentation part 199.6486561 magnetization 50.1552580
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.760077 electrons x Angstroem
Tr[quadrupol] -14386.474873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016901 eV
added-field ion interaction 31.774612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72415E+01 rms(broyden)= 0.72406E+01
rms(prec ) = 0.77131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.40990573
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399270.51073446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28089545
PAW double counting = 52063.83049405 -50355.78769539
entropy T*S EENTRO = 0.02143410
eigenvalues EBANDS = -2950.18189655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.70699229 eV
energy without entropy = -387.72842639 energy(sigma->0) = -387.71413699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11126
total energy-change (2. order) :-0.3580199E+03 (-0.3781365E+02)
number of electron 674.0000010 magnetization 65.6272097
augmentation part 182.5634445 magnetization 46.4786731
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -6.274456 electrons x Angstroem
Tr[quadrupol] -14406.016861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.151728 eV
added-field ion interaction -224.859326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13839E+02 rms(broyden)= 0.13839E+02
rms(prec ) = 0.18580E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
1.0664 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1127.64114056
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -400250.13363772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.03915048
PAW double counting = 55972.76485343 -54297.07145943
entropy T*S EENTRO = 0.00643486
eigenvalues EBANDS = -2028.20402917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -745.72694219 eV
energy without entropy = -745.73337705 energy(sigma->0) = -745.72908714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.2431851E+03 (-0.1180302E+02)
number of electron 674.0000011 magnetization 62.7041567
augmentation part 196.4058068 magnetization 49.9775195
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.706593 electrons x Angstroem
Tr[quadrupol] -14406.538473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.214311 eV
added-field ion interaction 96.996873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89693E+01 rms(broyden)= 0.89690E+01
rms(prec ) = 0.10404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
1.4429 0.3641 0.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1450.43475763
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399914.86370952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.03455738
PAW double counting = 57892.99829551 -56241.56237892
entropy T*S EENTRO = 0.00261059
eigenvalues EBANDS = -2418.81659945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.54186199 eV
energy without entropy = -502.54447258 energy(sigma->0) = -502.54273219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.1091458E+03 (-0.7020853E+01)
number of electron 674.0000011 magnetization 60.3553191
augmentation part 201.7973042 magnetization 48.3538662
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.469679 electrons x Angstroem
Tr[quadrupol] -14381.980033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006454 eV
added-field ion interaction 19.634686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48017E+01 rms(broyden)= 0.48015E+01
rms(prec ) = 0.58890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
1.8051 0.5514 0.4061 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.28042774
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399233.37237901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.85941606
PAW double counting = 60814.41518343 -59194.95783311
entropy T*S EENTRO = 0.00036369
eigenvalues EBANDS = -2886.85183409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.39605049 eV
energy without entropy = -393.39641418 energy(sigma->0) = -393.39617172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.5586126E+01 (-0.4465926E+01)
number of electron 674.0000011 magnetization 58.7589593
augmentation part 200.6571619 magnetization 44.0120576
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.601752 electrons x Angstroem
Tr[quadrupol] -14394.356605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.075056 eV
added-field ion interaction -66.960405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50073E+01 rms(broyden)= 0.50070E+01
rms(prec ) = 0.68139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
1.9823 0.6410 0.1266 0.3348 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.61673369
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399597.16802026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51842532
PAW double counting = 61524.95156679 -59901.24457894
entropy T*S EENTRO = -0.01844979
eigenvalues EBANDS = -2448.86845784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.98217624 eV
energy without entropy = -398.96372644 energy(sigma->0) = -398.97602631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.1483304E+02 (-0.2156463E+01)
number of electron 674.0000011 magnetization 57.1944130
augmentation part 200.0054121 magnetization 41.8388493
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.030063 electrons x Angstroem
Tr[quadrupol] -14407.795949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.077373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42726E+01 rms(broyden)= 0.42724E+01
rms(prec ) = 0.55812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
2.2259 0.6935 0.3889 0.3889 0.1293 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57479569
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399861.15902605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18583964
PAW double counting = 62042.21098416 -60419.86905690
entropy T*S EENTRO = -0.00194942
eigenvalues EBANDS = -2237.32133192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14914001 eV
energy without entropy = -384.14719058 energy(sigma->0) = -384.14849020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9987
total energy-change (2. order) : 0.9368847E+01 (-0.7691505E+00)
number of electron 674.0000011 magnetization 56.1660594
augmentation part 200.8467582 magnetization 41.1970103
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.840918 electrons x Angstroem
Tr[quadrupol] -14397.832423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020687 eV
added-field ion interaction 35.154158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25907E+01 rms(broyden)= 0.25897E+01
rms(prec ) = 0.31773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.0584 0.6768 0.6768 0.3409 0.3409 0.1284 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.78566589
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399643.79855047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.33820610
PAW double counting = 62663.70831304 -61049.39556961
entropy T*S EENTRO = -0.00828860
eigenvalues EBANDS = -2470.64067367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.78029252 eV
energy without entropy = -374.77200393 energy(sigma->0) = -374.77752966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10073
total energy-change (2. order) : 0.3552469E+00 (-0.2569339E+00)
number of electron 674.0000011 magnetization 55.5134969
augmentation part 201.0006036 magnetization 39.5059060
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.883329 electrons x Angstroem
Tr[quadrupol] -14394.415267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022827 eV
added-field ion interaction 26.385082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20153E+01 rms(broyden)= 0.20152E+01
rms(prec ) = 0.25134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5888
2.0533 0.6425 0.6425 0.3614 0.3614 0.1287 0.3140 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.01445065
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399582.32185216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.92100010
PAW double counting = 62207.13475680 -60588.23739975
entropy T*S EENTRO = -0.00856254
eigenvalues EBANDS = -2527.15804347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42504559 eV
energy without entropy = -374.41648304 energy(sigma->0) = -374.42219140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10107
total energy-change (2. order) :-0.3817056E+00 (-0.1072301E+00)
number of electron 674.0000011 magnetization 53.9944636
augmentation part 200.9909654 magnetization 38.2978096
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.850559 electrons x Angstroem
Tr[quadrupol] -14392.728882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021164 eV
added-field ion interaction 33.019429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13268E+01 rms(broyden)= 0.13268E+01
rms(prec ) = 0.14971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
2.0806 0.7984 0.7984 0.5439 0.3554 0.3554 0.1286 0.2377 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.65045965
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399542.41353966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90806171
PAW double counting = 62160.78442096 -60541.35523223
entropy T*S EENTRO = -0.01301347
eigenvalues EBANDS = -2572.59851296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.80675120 eV
energy without entropy = -374.79373773 energy(sigma->0) = -374.80241338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.4631096E+01 (-0.1205756E+00)
number of electron 674.0000011 magnetization 51.6294104
augmentation part 201.1062985 magnetization 35.7730553
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.825471 electrons x Angstroem
Tr[quadrupol] -14389.495653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019934 eV
added-field ion interaction 49.285703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13893E+01 rms(broyden)= 0.13892E+01
rms(prec ) = 0.16277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6237
2.0033 0.9622 0.9622 0.5278 0.5278 0.3520 0.3520 0.1286 0.2107 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.91796406
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399475.69807265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.51860337
PAW double counting = 62207.23136598 -60588.50192877
entropy T*S EENTRO = -0.00642019
eigenvalues EBANDS = -2656.12996334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.43784676 eV
energy without entropy = -379.43142657 energy(sigma->0) = -379.43570670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.6287556E+01 (-0.1574124E+00)
number of electron 674.0000011 magnetization 49.9763407
augmentation part 200.7629493 magnetization 35.3998780
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.808098 electrons x Angstroem
Tr[quadrupol] -14389.899392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019104 eV
added-field ion interaction 60.303661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17965E+01 rms(broyden)= 0.17964E+01
rms(prec ) = 0.22722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6205
1.5456 1.5456 0.8084 0.6914 0.6914 0.3347 0.3347 0.3237 0.1286 0.2286
0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.93675174
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399499.15376762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.82124077
PAW double counting = 62152.45197071 -60532.27467164
entropy T*S EENTRO = -0.02054433
eigenvalues EBANDS = -2648.71698718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.72540275 eV
energy without entropy = -385.70485843 energy(sigma->0) = -385.71855464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10477
total energy-change (2. order) :-0.9174338E+00 (-0.8512133E-01)
number of electron 674.0000011 magnetization 47.8135220
augmentation part 200.4489771 magnetization 32.2697721
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.741309 electrons x Angstroem
Tr[quadrupol] -14391.120926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016077 eV
added-field ion interaction 35.413620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12563E+01 rms(broyden)= 0.12563E+01
rms(prec ) = 0.16097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6551
1.8178 1.8178 0.8218 0.6969 0.6969 0.5612 0.3395 0.3395 0.1286 0.2404
0.2113 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.04973842
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399564.29953089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10471208
PAW double counting = 62038.23056838 -60415.92618774
entropy T*S EENTRO = -0.01262452
eigenvalues EBANDS = -2561.02011704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.64283652 eV
energy without entropy = -386.63021200 energy(sigma->0) = -386.63862835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10895
total energy-change (2. order) :-0.3484544E+01 (-0.9331193E-01)
number of electron 674.0000011 magnetization 44.4368721
augmentation part 200.2471701 magnetization 29.6230414
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.687564 electrons x Angstroem
Tr[quadrupol] -14392.924594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013830 eV
added-field ion interaction 26.691841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86952E+00 rms(broyden)= 0.86949E+00
rms(prec ) = 0.10308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
2.0208 2.0208 1.0038 0.6762 0.6762 0.6125 0.3480 0.3480 0.3237 0.1286
0.2412 0.2124 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.33020588
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399614.42543487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.25314370
PAW double counting = 62024.50471298 -60401.73298280
entropy T*S EENTRO = -0.00903344
eigenvalues EBANDS = -2503.27859704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.12738080 eV
energy without entropy = -390.11834736 energy(sigma->0) = -390.12436965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11343
total energy-change (2. order) :-0.4428165E+01 (-0.1177704E+00)
number of electron 674.0000011 magnetization 41.4449882
augmentation part 200.3049353 magnetization 27.5907930
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.760156 electrons x Angstroem
Tr[quadrupol] -14394.603145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016905 eV
added-field ion interaction 45.385977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61218E+00 rms(broyden)= 0.61215E+00
rms(prec ) = 0.64437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6991
2.1372 2.1372 0.7154 0.7154 0.9534 0.8378 0.4945 0.3457 0.3457 0.3403
0.1286 0.2332 0.2154 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.02126735
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399622.48844213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.96855105
PAW double counting = 62057.72584997 -60436.02371810
entropy T*S EENTRO = -0.01339448
eigenvalues EBANDS = -2513.97626438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.55554594 eV
energy without entropy = -394.54215146 energy(sigma->0) = -394.55108111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) :-0.3218669E+01 (-0.9940351E-01)
number of electron 674.0000011 magnetization 38.4099957
augmentation part 200.4157053 magnetization 25.6858271
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.807812 electrons x Angstroem
Tr[quadrupol] -14394.625445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019091 eV
added-field ion interaction 53.051754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59640E+00 rms(broyden)= 0.59639E+00
rms(prec ) = 0.61846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.2166 2.2166 1.0175 1.0175 0.7463 0.7463 0.4560 0.4560 0.3431 0.3431
0.1286 0.3072 0.2334 0.2131 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.68485815
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399602.80098173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.80058018
PAW double counting = 62031.41496180 -60410.22534473
entropy T*S EENTRO = -0.01825203
eigenvalues EBANDS = -2541.86064130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.77421487 eV
energy without entropy = -397.75596285 energy(sigma->0) = -397.76813086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11500
total energy-change (2. order) :-0.2794397E+01 (-0.9740213E-01)
number of electron 674.0000011 magnetization 35.8237308
augmentation part 200.4675094 magnetization 24.3067252
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.819343 electrons x Angstroem
Tr[quadrupol] -14394.387075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019639 eV
added-field ion interaction 51.364425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58560E+00 rms(broyden)= 0.58559E+00
rms(prec ) = 0.61067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
2.7011 2.0595 1.1145 1.1145 0.7284 0.7284 0.6022 0.6022 0.3437 0.3437
0.3396 0.1286 0.2516 0.2368 0.2147 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.99698024
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399588.98796059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.95470816
PAW double counting = 61985.05806295 -60363.97163459
entropy T*S EENTRO = -0.01856859
eigenvalues EBANDS = -2554.83080403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.56861167 eV
energy without entropy = -400.55004307 energy(sigma->0) = -400.56242214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.2499184E+01 (-0.6525993E-01)
number of electron 674.0000011 magnetization 30.7571546
augmentation part 200.4130191 magnetization 20.1728029
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.785247 electrons x Angstroem
Tr[quadrupol] -14394.186239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018039 eV
added-field ion interaction 42.198345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60730E+00 rms(broyden)= 0.60729E+00
rms(prec ) = 0.65459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8008
3.7165 2.0856 1.3237 1.3237 0.7099 0.7099 0.6926 0.6926 0.3446 0.3446
0.3978 0.1286 0.3017 0.2376 0.1857 0.2136 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.83250122
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399587.52388654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.17325122
PAW double counting = 61942.24632648 -60321.03426129
entropy T*S EENTRO = -0.01362793
eigenvalues EBANDS = -2547.97870395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.06779601 eV
energy without entropy = -403.05416808 energy(sigma->0) = -403.06325337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12587
total energy-change (2. order) :-0.4196122E+01 (-0.1801532E+00)
number of electron 674.0000011 magnetization 26.2152640
augmentation part 200.2635396 magnetization 17.3585075
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.654780 electrons x Angstroem
Tr[quadrupol] -14394.907749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012543 eV
added-field ion interaction 33.233571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71299E+00 rms(broyden)= 0.71298E+00
rms(prec ) = 0.85335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
5.7999 2.1532 1.4098 1.4098 0.7271 0.7271 0.7193 0.7193 0.5457 0.3443
0.3443 0.3495 0.1286 0.3044 0.2326 0.2141 0.1864 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.87322364
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399598.37874653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.15351368
PAW double counting = 61847.66326191 -60226.08027721
entropy T*S EENTRO = -0.01982827
eigenvalues EBANDS = -2529.70566974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.26391772 eV
energy without entropy = -407.24408946 energy(sigma->0) = -407.25730830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12338
total energy-change (2. order) :-0.2433097E+01 (-0.1203734E+00)
number of electron 674.0000011 magnetization 22.4267142
augmentation part 200.1316581 magnetization 15.6808468
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.465160 electrons x Angstroem
Tr[quadrupol] -14396.632576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006330 eV
added-field ion interaction 19.445787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78359E+00 rms(broyden)= 0.78358E+00
rms(prec ) = 0.94047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
6.9615 2.2667 1.4702 1.4702 0.7358 0.7358 0.7363 0.7363 0.5425 0.3444
0.3444 0.3437 0.3291 0.1286 0.2259 0.2259 0.2119 0.1871 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.09165173
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399628.08013185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38127187
PAW double counting = 61754.69810592 -60132.81974907
entropy T*S EENTRO = -0.02544125
eigenvalues EBANDS = -2487.17332663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.69701450 eV
energy without entropy = -409.67157324 energy(sigma->0) = -409.68853408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11603
total energy-change (2. order) :-0.1501468E+01 (-0.5907647E-01)
number of electron 674.0000011 magnetization 22.1417499
augmentation part 200.0458046 magnetization 17.0301593
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.228706 electrons x Angstroem
Tr[quadrupol] -14398.737031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction 5.466716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72654E+00 rms(broyden)= 0.72653E+00
rms(prec ) = 0.87204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
6.9753 2.2691 1.4716 1.4716 0.7359 0.7359 0.7364 0.7364 0.5403 0.3444
0.3444 0.3400 0.3319 0.1286 0.2250 0.2250 0.2114 0.1871 0.1792 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.11738063
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399662.67185916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12383929
PAW double counting = 61660.34402457 -60038.01214913
entropy T*S EENTRO = -0.02023338
eigenvalues EBANDS = -2439.31008986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19848225 eV
energy without entropy = -411.17824886 energy(sigma->0) = -411.19173779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.1398168E+00 (-0.2887030E-02)
number of electron 674.0000011 magnetization 21.7954189
augmentation part 200.0358049 magnetization 16.8193403
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.203434 electrons x Angstroem
Tr[quadrupol] -14398.797098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001211 eV
added-field ion interaction 3.041738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72222E+00 rms(broyden)= 0.72222E+00
rms(prec ) = 0.86838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
7.0796 2.2794 1.4749 1.4749 0.7357 0.7357 0.7376 0.7376 0.5401 0.3443
0.3443 0.2401 0.2401 0.3488 0.3215 0.1286 0.2271 0.2271 0.2129 0.1868
0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.69272228
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399666.00723367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00249494
PAW double counting = 61654.40214855 -60032.03973687
entropy T*S EENTRO = -0.01969421
eigenvalues EBANDS = -2433.59960484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.33829903 eV
energy without entropy = -411.31860483 energy(sigma->0) = -411.33173430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10513
total energy-change (2. order) :-0.1054294E+00 (-0.1001891E-02)
number of electron 674.0000011 magnetization 20.8704871
augmentation part 200.0296379 magnetization 16.0635970
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.184924 electrons x Angstroem
Tr[quadrupol] -14399.058466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001000 eV
added-field ion interaction 2.213239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71517E+00 rms(broyden)= 0.71517E+00
rms(prec ) = 0.85477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8808
7.1568 2.2820 1.4753 1.4753 0.7340 0.7340 0.7391 0.7391 0.5465 0.4114
0.4114 0.3444 0.3444 0.3567 0.3175 0.1286 0.2292 0.2292 0.2132 0.1870
0.1828 0.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86443371
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399669.69605422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89593394
PAW double counting = 61647.14170434 -60024.74958719
entropy T*S EENTRO = -0.01922413
eigenvalues EBANDS = -2429.11153970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44372845 eV
energy without entropy = -411.42450432 energy(sigma->0) = -411.43732041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11038
total energy-change (2. order) :-0.2755123E+00 (-0.1896437E-02)
number of electron 674.0000011 magnetization 21.0414772
augmentation part 200.0215311 magnetization 16.6939694
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.153113 electrons x Angstroem
Tr[quadrupol] -14399.688734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000686 eV
added-field ion interaction 1.375686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69372E+00 rms(broyden)= 0.69372E+00
rms(prec ) = 0.81300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
6.9057 2.2698 1.2240 1.4634 1.4634 0.7450 0.7450 0.7343 0.7343 0.5456
0.4798 0.4798 0.3444 0.3444 0.3567 0.3140 0.1286 0.2344 0.2344 0.2138
0.1873 0.1853 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02719524
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399677.35152253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.57952774
PAW double counting = 61630.09212482 -60007.68159149
entropy T*S EENTRO = -0.01823506
eigenvalues EBANDS = -2420.59734422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.71924071 eV
energy without entropy = -411.70100564 energy(sigma->0) = -411.71316235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) :-0.8120216E-01 (-0.1534694E-03)
number of electron 674.0000011 magnetization 21.6324368
augmentation part 200.0232360 magnetization 17.2001515
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.158335 electrons x Angstroem
Tr[quadrupol] -14399.592469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000733 eV
added-field ion interaction 1.422601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69360E+00 rms(broyden)= 0.69360E+00
rms(prec ) = 0.81405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
6.8742 2.2720 1.4181 1.4631 1.4631 0.7457 0.7457 0.7353 0.7353 0.5455
0.4922 0.4922 0.3444 0.3444 0.3553 0.3160 0.1286 0.2324 0.2324 0.2135
0.1872 0.1839 0.1624 0.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07406262
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399676.30654066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50103212
PAW double counting = 61632.82866271 -60010.42371245
entropy T*S EENTRO = -0.01873379
eigenvalues EBANDS = -2421.68581821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80044286 eV
energy without entropy = -411.78170907 energy(sigma->0) = -411.79419827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) : 0.9365577E-01 (-0.3972818E-03)
number of electron 674.0000011 magnetization 22.1316191
augmentation part 200.0272848 magnetization 17.4221198
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.175834 electrons x Angstroem
Tr[quadrupol] -14399.337131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000904 eV
added-field ion interaction 1.579829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68661E+00 rms(broyden)= 0.68661E+00
rms(prec ) = 0.80224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8630
6.8529 2.2796 1.7557 1.4647 1.4647 0.7445 0.7445 0.7365 0.7365 0.5110
0.5110 0.5425 0.3443 0.3443 0.3529 0.3172 0.1286 0.2621 0.2621 0.2336
0.2336 0.2138 0.1872 0.1855 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23111907
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399673.50377731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58701156
PAW double counting = 61636.02753029 -60013.60774788
entropy T*S EENTRO = -0.02042250
eigenvalues EBANDS = -2424.65110511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70678709 eV
energy without entropy = -411.68636459 energy(sigma->0) = -411.69997959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.1141170E-01 (-0.2900614E-03)
number of electron 674.0000011 magnetization 23.0781822
augmentation part 200.0293261 magnetization 18.1204020
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.186366 electrons x Angstroem
Tr[quadrupol] -14399.139215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001016 eV
added-field ion interaction 1.674455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68492E+00 rms(broyden)= 0.68492E+00
rms(prec ) = 0.79940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
6.7735 3.4060 2.3125 1.4706 1.4706 0.8162 0.8162 0.7249 0.7249 0.7381
0.7381 0.5306 0.4233 0.4233 0.3444 0.3444 0.3548 0.3123 0.1286 0.2352
0.2352 0.2135 0.2057 0.1868 0.1868 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32563376
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399671.24899065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58871437
PAW double counting = 61632.92688059 -60010.45173137
entropy T*S EENTRO = -0.02175647
eigenvalues EBANDS = -2427.06755379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.71819879 eV
energy without entropy = -411.69644232 energy(sigma->0) = -411.71094664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12065
total energy-change (2. order) : 0.6039515E-01 (-0.7317331E-03)
number of electron 674.0000011 magnetization 27.8606821
augmentation part 200.0312881 magnetization 22.3904511
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.205571 electrons x Angstroem
Tr[quadrupol] -14398.762449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001236 eV
added-field ion interaction 1.847003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67880E+00 rms(broyden)= 0.67880E+00
rms(prec ) = 0.79496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
8.1719 6.9130 2.3191 1.4571 1.4571 1.0892 1.0892 0.7388 0.7388 0.7079
0.7079 0.5736 0.5736 0.5681 0.3444 0.3444 0.3661 0.1286 0.3102 0.2652
0.2462 0.2335 0.2140 0.1863 0.1872 0.1663 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49796193
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399667.09874986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69480481
PAW double counting = 61632.11600080 -60009.56617657
entropy T*S EENTRO = -0.02353822
eigenvalues EBANDS = -2431.50871132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.65780364 eV
energy without entropy = -411.63426543 energy(sigma->0) = -411.64995757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17012
total energy-change (2. order) : 0.6162585E+00 (-0.1455161E-01)
number of electron 674.0000011 magnetization 31.7461689
augmentation part 200.0400745 magnetization 23.6698929
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.279376 electrons x Angstroem
Tr[quadrupol] -14397.081243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002283 eV
added-field ion interaction 0.843027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63989E+00 rms(broyden)= 0.63988E+00
rms(prec ) = 0.75468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
10.1046 6.9197 2.2456 1.4475 1.4475 1.1914 1.1914 0.7429 0.7429 0.7106
0.6429 0.6429 0.6133 0.6133 0.3444 0.3444 0.3666 0.3497 0.1286 0.2982
0.2623 0.2356 0.2356 0.2140 0.1863 0.1870 0.1674 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49293866
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399650.50233109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68052540
PAW double counting = 61664.40978583 -60041.80379610
entropy T*S EENTRO = -0.01377904
eigenvalues EBANDS = -2447.53549361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04154516 eV
energy without entropy = -411.02776611 energy(sigma->0) = -411.03695214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16564
total energy-change (2. order) : 0.1843138E+00 (-0.9661887E-02)
number of electron 674.0000011 magnetization 28.6591165
augmentation part 200.0300292 magnetization 19.1681094
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.317235 electrons x Angstroem
Tr[quadrupol] -14396.134157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002944 eV
added-field ion interaction 0.010762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66417E+00 rms(broyden)= 0.66416E+00
rms(prec ) = 0.75143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
7.9865 7.3387 2.2531 1.4419 1.4419 1.1161 1.1161 0.7414 0.7414 0.5318
0.7378 0.6687 0.6687 0.5858 0.5858 0.3444 0.3444 0.3711 0.3515 0.1286
0.3030 0.2578 0.2354 0.2380 0.2140 0.1863 0.1870 0.1655 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66001263
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399641.94152769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18590883
PAW double counting = 61718.48340494 -60096.09072049
entropy T*S EENTRO = -0.00985637
eigenvalues EBANDS = -2455.37505804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85723139 eV
energy without entropy = -410.84737502 energy(sigma->0) = -410.85394594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14639
total energy-change (2. order) :-0.8765836E+00 (-0.3508004E-02)
number of electron 674.0000011 magnetization 18.1703062
augmentation part 200.0162695 magnetization 9.6833702
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.266659 electrons x Angstroem
Tr[quadrupol] -14397.366313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002080 eV
added-field ion interaction 0.009046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58897E+00 rms(broyden)= 0.58897E+00
rms(prec ) = 0.66562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
8.6725 3.6168 3.6168 2.1635 1.4828 1.4828 1.0651 1.0651 0.7436 0.7436
0.7867 0.7867 0.7205 0.5478 0.5478 0.4997 0.3444 0.3444 0.3718 0.1286
0.3153 0.3029 0.2501 0.2426 0.2344 0.2140 0.1863 0.1871 0.1663 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65916083
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399658.34689832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08698239
PAW double counting = 61682.96959475 -60060.46063604
entropy T*S EENTRO = -0.01060633
eigenvalues EBANDS = -2438.86201711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73381504 eV
energy without entropy = -411.72320871 energy(sigma->0) = -411.73027959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17836
total energy-change (2. order) :-0.1786281E+01 (-0.4033097E-01)
number of electron 674.0000011 magnetization 7.4943029
augmentation part 199.9095308 magnetization 4.1259495
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.066016 electrons x Angstroem
Tr[quadrupol] -14403.042358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction 3.547648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62737E+00 rms(broyden)= 0.62733E+00
rms(prec ) = 0.63670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
9.8636 4.3743 4.3743 2.1301 1.4932 1.4932 1.0947 1.0947 0.8477 0.8477
0.7448 0.7448 0.6811 0.5795 0.5507 0.4552 0.3445 0.3445 0.3580 0.3580
0.1286 0.3042 0.2698 0.2140 0.2504 0.2341 0.2402 0.1863 0.1870 0.1662
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.19971510
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399726.81122528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87802600
PAW double counting = 61603.22722631 -59980.66272319
entropy T*S EENTRO = -0.01105578
eigenvalues EBANDS = -2373.57066380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52009586 eV
energy without entropy = -413.50904008 energy(sigma->0) = -413.51641060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17724
total energy-change (2. order) :-0.1590932E+01 (-0.3352374E-01)
number of electron 674.0000011 magnetization -0.6838524
augmentation part 199.8914165 magnetization -1.9507957
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.278418 electrons x Angstroem
Tr[quadrupol] -14407.021829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002268 eV
added-field ion interaction -9.147038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38647E+00 rms(broyden)= 0.38644E+00
rms(prec ) = 0.40326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
11.5173 4.4529 4.4529 2.0945 1.5174 1.5174 1.0805 1.0805 0.8701 0.8701
0.7454 0.7454 0.6243 0.6243 0.4806 0.4806 0.3444 0.3444 0.4292 0.1286
0.3449 0.3227 0.2140 0.2544 0.2544 0.2599 0.2339 0.2462 0.1863 0.1871
0.1661 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.50288952
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399779.50228779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25861435
PAW double counting = 61543.05616416 -59920.55465725
entropy T*S EENTRO = 0.00989208
eigenvalues EBANDS = -2308.11224785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11102799 eV
energy without entropy = -415.12092007 energy(sigma->0) = -415.11432535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17264
total energy-change (2. order) :-0.1631632E+00 (-0.2192169E-01)
number of electron 674.0000011 magnetization -0.5917602
augmentation part 199.9100242 magnetization -0.2879851
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.453760 electrons x Angstroem
Tr[quadrupol] -14409.325313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006024 eV
added-field ion interaction -29.799941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48264E+00 rms(broyden)= 0.48263E+00
rms(prec ) = 0.49083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
11.6222 4.3563 4.3563 2.0850 1.5291 1.5291 1.0520 1.0520 0.8668 0.8668
0.7458 0.7458 0.6150 0.6150 0.5080 0.5080 0.3444 0.3444 0.3872 0.3160
0.3160 0.1286 0.3163 0.3163 0.2531 0.2423 0.2343 0.2140 0.1863 0.1870
0.1956 0.1663 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.84623059
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399814.34781808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09773748
PAW double counting = 61499.08739192 -59876.66942021
entropy T*S EENTRO = 0.00988334
eigenvalues EBANDS = -2252.52880104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27419121 eV
energy without entropy = -415.28407455 energy(sigma->0) = -415.27748566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12485
total energy-change (2. order) : 0.2773101E+00 (-0.8541967E-03)
number of electron 674.0000011 magnetization 3.7483378
augmentation part 199.9164239 magnetization 4.1424529
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.429609 electrons x Angstroem
Tr[quadrupol] -14408.967921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005399 eV
added-field ion interaction -35.904589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44563E+00 rms(broyden)= 0.44563E+00
rms(prec ) = 0.45557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
11.8888 4.1187 4.1187 2.0127 1.6149 1.6149 1.2338 1.2338 0.8800 0.8800
0.7447 0.7447 0.7855 0.7855 0.6113 0.6113 0.4478 0.4478 0.3444 0.3444
0.3843 0.3843 0.1286 0.3027 0.3027 0.2493 0.2417 0.2343 0.2140 0.1863
0.1870 0.1661 0.1673 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.74220632
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399811.65869610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34639923
PAW double counting = 61511.39784807 -59889.04886234
entropy T*S EENTRO = 0.00892782
eigenvalues EBANDS = -2249.01530891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99688112 eV
energy without entropy = -415.00580894 energy(sigma->0) = -414.99985706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16500
total energy-change (2. order) :-0.7995016E+00 (-0.1020997E-01)
number of electron 674.0000011 magnetization 4.7952622
augmentation part 199.9315498 magnetization 4.5095896
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.380656 electrons x Angstroem
Tr[quadrupol] -14407.641527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004239 eV
added-field ion interaction -34.084764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26455E+00 rms(broyden)= 0.26455E+00
rms(prec ) = 0.28428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
14.9994 4.0225 4.0225 1.9117 1.9117 1.6893 1.4554 1.4554 0.9076 0.9076
0.7450 0.7450 0.8158 0.8158 0.5866 0.5866 0.5498 0.4477 0.4477 0.3444
0.3444 0.3505 0.3505 0.1286 0.2934 0.2934 0.2460 0.2444 0.2341 0.2140
0.1863 0.1870 0.1661 0.1673 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.56319240
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399785.08903482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39329089
PAW double counting = 61599.41005123 -59977.50430943
entropy T*S EENTRO = 0.00743044
eigenvalues EBANDS = -2276.80760825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79638275 eV
energy without entropy = -415.80381318 energy(sigma->0) = -415.79885956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17039
total energy-change (2. order) :-0.5575189E+00 (-0.1240428E-01)
number of electron 674.0000011 magnetization 1.9596624
augmentation part 200.0134184 magnetization 1.4037362
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.500547 electrons x Angstroem
Tr[quadrupol] -14408.171571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007330 eV
added-field ion interaction -26.898859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24045E+00 rms(broyden)= 0.24044E+00
rms(prec ) = 0.26818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
17.1507 3.9390 3.9390 2.0695 2.0695 1.5505 1.3409 1.3409 0.9588 0.9588
0.7446 0.7446 0.7744 0.7744 0.6712 0.6712 0.5521 0.4458 0.4458 0.3444
0.3444 0.3890 0.3890 0.1286 0.3069 0.3069 0.2725 0.2445 0.2445 0.2342
0.2140 0.1863 0.1870 0.1661 0.1674 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.74600585
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399764.36764998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58322643
PAW double counting = 61650.57128699 -60029.23912804
entropy T*S EENTRO = 0.00175495
eigenvalues EBANDS = -2303.88000267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35390167 eV
energy without entropy = -416.35565661 energy(sigma->0) = -416.35448665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15252
total energy-change (2. order) : 0.7913261E-01 (-0.3598984E-02)
number of electron 674.0000011 magnetization 0.5595429
augmentation part 200.0431540 magnetization 0.5656525
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.544008 electrons x Angstroem
Tr[quadrupol] -14409.299276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008658 eV
added-field ion interaction -19.495774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16166E+00 rms(broyden)= 0.16166E+00
rms(prec ) = 0.17862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3174
19.4127 3.8473 3.8473 2.2254 2.2254 1.5865 1.3192 1.3192 1.0971 1.0971
0.7468 0.7468 0.7492 0.7492 0.7564 0.7564 0.5534 0.5534 0.4686 0.4686
0.3444 0.3444 0.3660 0.3660 0.1286 0.3032 0.3032 0.2140 0.2551 0.2340
0.2414 0.2414 0.1863 0.1870 0.1661 0.1673 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.14776273
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399766.51393334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53452277
PAW double counting = 61624.07637752 -60002.77490062
entropy T*S EENTRO = 0.00445206
eigenvalues EBANDS = -2308.97965497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27476905 eV
energy without entropy = -416.27922112 energy(sigma->0) = -416.27625308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14417
total energy-change (2. order) :-0.2883246E+00 (-0.1927807E-02)
number of electron 674.0000011 magnetization 0.0805119
augmentation part 200.0519774 magnetization 0.3080340
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.506454 electrons x Angstroem
Tr[quadrupol] -14408.797321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007504 eV
added-field ion interaction -30.238430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15852E+00 rms(broyden)= 0.15852E+00
rms(prec ) = 0.18293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
20.7293 3.7515 3.7515 2.3441 2.3441 1.6326 1.3039 1.3039 1.1479 1.1479
0.7460 0.7460 0.7410 0.7410 0.7808 0.7808 0.5841 0.5841 0.3444 0.3444
0.4462 0.4462 0.4649 0.1286 0.3538 0.3538 0.2978 0.2978 0.2140 0.2514
0.2339 0.2395 0.2395 0.1863 0.1870 0.1661 0.1673 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.40626173
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399758.22333303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16458810
PAW double counting = 61611.08051705 -59989.70384593
entropy T*S EENTRO = 0.00426770
eigenvalues EBANDS = -2306.52215412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56309370 eV
energy without entropy = -416.56736141 energy(sigma->0) = -416.56451627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12948
total energy-change (2. order) :-0.2363458E+00 (-0.9996914E-03)
number of electron 674.0000011 magnetization 0.1444769
augmentation part 200.0635275 magnetization 0.4387867
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.497070 electrons x Angstroem
Tr[quadrupol] -14408.881871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007228 eV
added-field ion interaction -20.779748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15638E+00 rms(broyden)= 0.15638E+00
rms(prec ) = 0.18501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
21.2133 3.7344 3.7344 2.4151 2.4151 1.6948 1.3020 1.3020 1.1325 1.1325
0.8876 0.8876 0.7453 0.7453 0.7262 0.7262 0.6540 0.6540 0.5290 0.4502
0.4502 0.3444 0.3444 0.3674 0.3674 0.1286 0.3026 0.3026 0.2748 0.2140
0.2493 0.2334 0.2399 0.2380 0.1863 0.1870 0.1661 0.1673 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.86521901
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399746.76564469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86575771
PAW double counting = 61609.58459881 -59988.18276935
entropy T*S EENTRO = 0.00381995
eigenvalues EBANDS = -2327.40102573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79943950 eV
energy without entropy = -416.80325945 energy(sigma->0) = -416.80071282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12234
total energy-change (2. order) :-0.1116926E+00 (-0.6827026E-03)
number of electron 674.0000011 magnetization 0.3207300
augmentation part 200.0770790 magnetization 0.5887754
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.467694 electrons x Angstroem
Tr[quadrupol] -14408.519545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006399 eV
added-field ion interaction -15.365464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15585E+00 rms(broyden)= 0.15585E+00
rms(prec ) = 0.18833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
21.3318 3.7426 3.7426 2.4947 2.4947 1.7234 1.3426 1.3426 1.1033 1.1033
0.9794 0.9794 0.7463 0.7463 0.7306 0.7306 0.6755 0.6755 0.5258 0.4454
0.4454 0.3444 0.3444 0.3912 0.3912 0.1286 0.3160 0.2997 0.2973 0.2522
0.2339 0.2405 0.2405 0.2140 0.1863 0.1870 0.2028 0.1661 0.1673 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.28033226
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399732.09423183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69677626
PAW double counting = 61613.52799047 -59992.11562851
entropy T*S EENTRO = 0.00370860
eigenvalues EBANDS = -2347.44068412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91113209 eV
energy without entropy = -416.91484069 energy(sigma->0) = -416.91236829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12125
total energy-change (2. order) :-0.6740183E-01 (-0.6398228E-03)
number of electron 674.0000011 magnetization 1.0451292
augmentation part 200.0919710 magnetization 1.2582189
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.432573 electrons x Angstroem
Tr[quadrupol] -14407.425776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005474 eV
added-field ion interaction -23.246035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13546E+00 rms(broyden)= 0.13546E+00
rms(prec ) = 0.16541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
21.1513 3.7784 3.7784 2.6209 2.6209 1.7421 1.4120 1.4120 1.1033 1.1033
1.0514 1.0514 0.7480 0.7480 0.7395 0.7395 0.7079 0.7079 0.5500 0.5500
0.4522 0.4522 0.3444 0.3444 0.3631 0.3631 0.1286 0.3028 0.3028 0.2882
0.2140 0.2495 0.2337 0.2389 0.2389 0.1863 0.1870 0.1661 0.1673 0.1709
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.40068585
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399713.71032328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56407338
PAW double counting = 61620.62723645 -59999.21649569
entropy T*S EENTRO = 0.00296607
eigenvalues EBANDS = -2357.87728148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97853392 eV
energy without entropy = -416.98149999 energy(sigma->0) = -416.97952261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13447
total energy-change (2. order) :-0.1768652E+00 (-0.1531333E-02)
number of electron 674.0000011 magnetization 1.4222952
augmentation part 200.1119037 magnetization 1.4365396
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.342036 electrons x Angstroem
Tr[quadrupol] -14406.211377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003422 eV
added-field ion interaction -13.278133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99331E-01 rms(broyden)= 0.99329E-01
rms(prec ) = 0.12226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
21.2788 3.7635 3.7635 3.1511 2.1054 2.1054 1.4068 1.4068 1.1025 1.1025
1.1756 1.1756 0.7474 0.7474 0.7367 0.7367 0.7587 0.7587 0.6002 0.6002
0.4478 0.4478 0.3444 0.3444 0.4034 0.3885 0.1286 0.3447 0.2997 0.2997
0.2743 0.2140 0.2490 0.2337 0.2389 0.2389 0.1863 0.1870 0.1708 0.1661
0.1673 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.37063966
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399680.50836394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29459872
PAW double counting = 61636.44534088 -60015.05235462
entropy T*S EENTRO = 0.00223269
eigenvalues EBANDS = -2400.93809728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15539911 eV
energy without entropy = -417.15763180 energy(sigma->0) = -417.15614334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13471
total energy-change (2. order) :-0.1371562E+00 (-0.1467216E-02)
number of electron 674.0000011 magnetization 0.9786809
augmentation part 200.1365528 magnetization 0.8507911
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.234449 electrons x Angstroem
Tr[quadrupol] -14404.601195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001608 eV
added-field ion interaction -7.702505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75473E-01 rms(broyden)= 0.75469E-01
rms(prec ) = 0.89845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
21.7672 3.7172 3.7172 3.6103 2.2702 2.2702 1.3194 1.3194 1.2957 1.2957
1.1040 1.1040 0.7467 0.7467 0.7960 0.7960 0.7312 0.7312 0.6311 0.6311
0.5045 0.4465 0.4465 0.3444 0.3444 0.3616 0.3616 0.1286 0.3182 0.2999
0.2999 0.2657 0.2140 0.2482 0.2400 0.2336 0.2377 0.1863 0.1870 0.1708
0.1661 0.1674 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.94808148
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399644.21570225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06309091
PAW double counting = 61647.34123288 -60025.96581906
entropy T*S EENTRO = 0.00129854
eigenvalues EBANDS = -2442.69534258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29255530 eV
energy without entropy = -417.29385384 energy(sigma->0) = -417.29298814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12032
total energy-change (2. order) :-0.1024491E+00 (-0.5370727E-03)
number of electron 674.0000011 magnetization 0.4372589
augmentation part 200.1548575 magnetization 0.3647144
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.169708 electrons x Angstroem
Tr[quadrupol] -14403.429884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000843 eV
added-field ion interaction -6.081877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50618E-01 rms(broyden)= 0.50616E-01
rms(prec ) = 0.56877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
22.2555 3.6875 3.6875 3.7532 2.3914 2.3914 1.4284 1.4284 1.1380 1.1380
1.1738 1.1738 0.8499 0.8499 0.7470 0.7470 0.7411 0.7411 0.6514 0.6514
0.4966 0.4532 0.4532 0.4658 0.3444 0.3444 0.3619 0.3619 0.1286 0.3091
0.3004 0.3004 0.2140 0.2587 0.2474 0.2337 0.2390 0.2390 0.1863 0.1870
0.1708 0.1661 0.1674 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.56947590
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399618.50229313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89158889
PAW double counting = 61647.30483938 -60025.93083185
entropy T*S EENTRO = 0.00136208
eigenvalues EBANDS = -2469.95975045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39500440 eV
energy without entropy = -417.39636647 energy(sigma->0) = -417.39545842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.9050919E-01 (-0.2580297E-03)
number of electron 674.0000011 magnetization 0.1654908
augmentation part 200.1688874 magnetization 0.1995761
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.128758 electrons x Angstroem
Tr[quadrupol] -14402.641023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction -4.998481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39580E-01 rms(broyden)= 0.39579E-01
rms(prec ) = 0.42169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
22.4941 3.2764 3.2764 3.3504 2.1614 1.8468 1.1605 1.1605 1.0717 1.0717
1.1915 0.7475 0.7475 0.7950 0.7950 0.6420 0.4730 0.4730 0.5574 0.4830
0.4830 0.3751 0.3462 0.3462 0.3421 0.1456 0.2951 0.2951 0.2933 0.2277
0.2512 0.2474 0.2397 0.2397 0.1877 0.1871 0.1724 0.1648 0.1675 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.65322886
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399601.32318545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75388357
PAW double counting = 61647.91378212 -60026.56954129
entropy T*S EENTRO = 0.00119003
eigenvalues EBANDS = -2488.14547622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48551359 eV
energy without entropy = -417.48670362 energy(sigma->0) = -417.48591026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) :-0.2583598E-01 (-0.1434037E-03)
number of electron 674.0000011 magnetization 0.3643114
augmentation part 200.1764427 magnetization 0.4601491
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.095261 electrons x Angstroem
Tr[quadrupol] -14402.084705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction -3.413880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39765E-01 rms(broyden)= 0.39764E-01
rms(prec ) = 0.43633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
22.4772 3.2808 3.2808 3.4087 2.2596 2.2596 1.3039 1.3039 1.0630 1.0630
1.1192 0.8368 0.8368 0.7411 0.7411 0.6591 0.6591 0.4775 0.4775 0.5044
0.5044 0.4218 0.3647 0.3564 0.3232 0.3232 0.3010 0.3010 0.1501 0.2734
0.2277 0.2484 0.2452 0.2395 0.2395 0.1871 0.1871 0.1731 0.1651 0.1675
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23804997
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399589.03588435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69751293
PAW double counting = 61654.15568232 -60032.86960758
entropy T*S EENTRO = 0.00138196
eigenvalues EBANDS = -2501.92908961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51134957 eV
energy without entropy = -417.51273153 energy(sigma->0) = -417.51181022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11125
total energy-change (2. order) :-0.1913315E-01 (-0.1943912E-03)
number of electron 674.0000011 magnetization 0.3489395
augmentation part 200.1788574 magnetization 0.3907586
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.043613 electrons x Angstroem
Tr[quadrupol] -14401.183441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -1.042467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32991E-01 rms(broyden)= 0.32990E-01
rms(prec ) = 0.40126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
22.5361 3.2819 3.2819 3.5440 2.5902 2.2892 1.3102 1.3102 1.2822 1.0846
1.0846 0.8994 0.8994 0.7481 0.7481 0.6959 0.6959 0.4739 0.4739 0.5368
0.5006 0.4185 0.4185 0.3664 0.3446 0.3446 0.3048 0.2998 0.2998 0.1499
0.2691 0.2277 0.2485 0.2397 0.2397 0.2410 0.1872 0.1872 0.1731 0.1651
0.1675 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60967244
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399571.85906269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65363084
PAW double counting = 61662.51440246 -60041.26480172
entropy T*S EENTRO = 0.00123256
eigenvalues EBANDS = -2521.41616140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53048272 eV
energy without entropy = -417.53171528 energy(sigma->0) = -417.53089357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11659
total energy-change (2. order) :-0.3560782E-01 (-0.2985542E-03)
number of electron 674.0000011 magnetization 0.1967628
augmentation part 200.1776312 magnetization 0.2095569
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.003857 electrons x Angstroem
Tr[quadrupol] -14400.217423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.092190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25513E-01 rms(broyden)= 0.25512E-01
rms(prec ) = 0.29494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
22.4921 4.7942 3.2908 3.2908 2.9423 1.9837 1.7470 1.2897 1.2897 1.0733
1.0733 0.9919 0.9919 0.7545 0.7545 0.7540 0.7540 0.4900 0.4900 0.5810
0.5810 0.4776 0.4617 0.3699 0.3471 0.3401 0.3401 0.1452 0.3011 0.3011
0.3021 0.1737 0.1672 0.1672 0.1675 0.1885 0.1872 0.2683 0.2274 0.2478
0.2390 0.2390 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56000466
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399554.49139147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59799574
PAW double counting = 61666.52472297 -60045.28431798
entropy T*S EENTRO = 0.00118289
eigenvalues EBANDS = -2539.70489214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56609054 eV
energy without entropy = -417.56727343 energy(sigma->0) = -417.56648484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11867
total energy-change (2. order) :-0.4936968E-01 (-0.3199294E-03)
number of electron 674.0000011 magnetization 0.0500395
augmentation part 200.1754483 magnetization 0.0628953
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.022887 electrons x Angstroem
Tr[quadrupol] -14399.450608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.615347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20795E-01 rms(broyden)= 0.20795E-01
rms(prec ) = 0.22741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
22.4435 6.8489 3.2919 3.2919 2.9818 2.0347 1.8115 1.2814 1.2814 1.0717
1.0717 0.9652 0.9652 0.9337 0.7491 0.7491 0.7214 0.7214 0.5777 0.4880
0.4880 0.4721 0.4645 0.4023 0.3609 0.3391 0.3391 0.1494 0.1747 0.1680
0.1674 0.1674 0.1896 0.1870 0.3256 0.2981 0.2981 0.2989 0.2667 0.2270
0.2477 0.2393 0.2393 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26752646
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399540.87750143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53762465
PAW double counting = 61667.57349823 -60046.33208970
entropy T*S EENTRO = 0.00100869
eigenvalues EBANDS = -2554.01613191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61546022 eV
energy without entropy = -417.61646891 energy(sigma->0) = -417.61579645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.4319522E-01 (-0.1766874E-03)
number of electron 674.0000011 magnetization -0.0004723
augmentation part 200.1763632 magnetization 0.0247227
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.043251 electrons x Angstroem
Tr[quadrupol] -14398.975886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 3.098549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15406E-01 rms(broyden)= 0.15406E-01
rms(prec ) = 0.17609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
15.9485 5.7246 2.9616 2.9616 2.5383 2.3061 1.1223 1.1223 1.1955 1.1955
0.8916 0.8916 0.7133 0.7133 0.7573 0.6849 0.6849 0.4848 0.4848 0.5470
0.4936 0.3814 0.3582 0.3392 0.1579 0.1663 0.1675 0.1713 0.1801 0.1850
0.2024 0.3185 0.2985 0.2902 0.2902 0.2674 0.2467 0.2467 0.2412 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.75068876
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399531.61675878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48441281
PAW double counting = 61668.47439012 -60047.24668098
entropy T*S EENTRO = 0.00110262
eigenvalues EBANDS = -2565.73641478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65865545 eV
energy without entropy = -417.65975806 energy(sigma->0) = -417.65902299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.1894176E-01 (-0.6363455E-04)
number of electron 674.0000011 magnetization -0.2172381
augmentation part 200.1778951 magnetization -0.1804661
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.029973 electrons x Angstroem
Tr[quadrupol] -14398.926034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.521304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23108E-01 rms(broyden)= 0.23107E-01
rms(prec ) = 0.29802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
17.7722 6.1281 3.0065 3.0065 2.4857 2.3688 1.4932 1.0932 1.0932 0.9361
0.9361 0.8894 0.8894 0.7255 0.7255 0.6961 0.6961 0.5112 0.5112 0.5507
0.5369 0.4216 0.1218 0.3626 0.3626 0.1669 0.1677 0.1677 0.1711 0.1865
0.2008 0.3202 0.3050 0.3050 0.2989 0.2885 0.2669 0.2483 0.2371 0.2430
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17347301
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399531.84089733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46576492
PAW double counting = 61665.86727134 -60044.63381212
entropy T*S EENTRO = 0.00103435
eigenvalues EBANDS = -2563.94103617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67759721 eV
energy without entropy = -417.67863156 energy(sigma->0) = -417.67794200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.3931949E-01 (-0.5784760E-04)
number of electron 674.0000011 magnetization -0.2127114
augmentation part 200.1777787 magnetization -0.1385546
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.026093 electrons x Angstroem
Tr[quadrupol] -14398.788114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.090785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25320E-01 rms(broyden)= 0.25320E-01
rms(prec ) = 0.32434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
18.5292 6.3905 2.9714 2.9714 2.4911 2.3888 1.6597 1.1132 1.1132 1.0707
1.0707 0.8749 0.8749 0.7386 0.7386 0.7260 0.7260 0.6183 0.5522 0.5196
0.5196 0.4278 0.1214 0.3770 0.1678 0.1678 0.1669 0.1713 0.1865 0.2010
0.3476 0.3214 0.3113 0.3113 0.2977 0.2977 0.2865 0.2659 0.2485 0.2369
0.2430 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74296004
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399529.50278091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42129645
PAW double counting = 61665.71364547 -60044.49217456
entropy T*S EENTRO = 0.00109381
eigenvalues EBANDS = -2565.83156180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71691670 eV
energy without entropy = -417.71801051 energy(sigma->0) = -417.71728131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) :-0.3944147E-01 (-0.2792291E-04)
number of electron 674.0000011 magnetization -0.1472108
augmentation part 200.1761212 magnetization -0.0768292
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.022057 electrons x Angstroem
Tr[quadrupol] -14398.714008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.790467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18791E-01 rms(broyden)= 0.18791E-01
rms(prec ) = 0.23900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
18.6649 7.1881 3.0057 3.0057 2.5506 2.1250 2.1206 1.1425 1.1425 1.2135
1.2135 0.8916 0.8916 0.7334 0.7334 0.7161 0.7161 0.6351 0.5019 0.5019
0.5420 0.5393 0.4434 0.3771 0.1482 0.3468 0.1665 0.1677 0.1696 0.1730
0.1867 0.2029 0.3301 0.3110 0.3110 0.2918 0.2918 0.2736 0.2608 0.2484
0.2368 0.2407 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44264764
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399528.70908396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38428734
PAW double counting = 61666.13739140 -60044.91715757
entropy T*S EENTRO = 0.00107862
eigenvalues EBANDS = -2566.32612644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75635817 eV
energy without entropy = -417.75743680 energy(sigma->0) = -417.75671772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.3757942E-01 (-0.2811279E-04)
number of electron 674.0000011 magnetization -0.0749307
augmentation part 200.1751537 magnetization -0.0229089
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.020275 electrons x Angstroem
Tr[quadrupol] -14398.665858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.726600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10447E-01 rms(broyden)= 0.10446E-01
rms(prec ) = 0.11071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
18.6991 7.9790 2.9962 2.9962 2.5896 2.1943 2.1943 1.1292 1.1292 1.1640
1.1640 0.9227 0.9227 0.7449 0.7449 0.7415 0.7415 0.6299 0.6299 0.5333
0.5333 0.5506 0.4299 0.1376 0.3784 0.3670 0.1662 0.1678 0.1678 0.1722
0.1870 0.2011 0.3409 0.3157 0.3157 0.3088 0.2892 0.2816 0.2787 0.2614
0.2356 0.2479 0.2402 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37878305
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399528.34498391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35021575
PAW double counting = 61666.48057378 -60045.26171871
entropy T*S EENTRO = 0.00112267
eigenvalues EBANDS = -2566.62853502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79393760 eV
energy without entropy = -417.79506026 energy(sigma->0) = -417.79431182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10577
total energy-change (2. order) :-0.1653511E-01 (-0.1422396E-04)
number of electron 674.0000011 magnetization 0.0071316
augmentation part 200.1756565 magnetization 0.0371092
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.017534 electrons x Angstroem
Tr[quadrupol] -14398.676601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.628383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84316E-02 rms(broyden)= 0.84312E-02
rms(prec ) = 0.91601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0832
10.5290 7.5688 2.3487 2.3487 1.9354 1.9354 1.6394 0.8099 0.8099 0.9976
0.9976 0.8789 0.8789 0.7934 0.7934 0.6227 0.6227 0.5668 0.5668 0.4623
0.4623 0.1076 0.3845 0.3650 0.3328 0.3328 0.1865 0.1722 0.1654 0.1674
0.1674 0.2987 0.2987 0.2909 0.2339 0.2405 0.2478 0.2478 0.2522 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28056944
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399528.68820227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33462016
PAW double counting = 61666.38398583 -60045.16580197
entropy T*S EENTRO = 0.00114955
eigenvalues EBANDS = -2566.18739823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81047270 eV
energy without entropy = -417.81162226 energy(sigma->0) = -417.81085589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.7038823E-02 (-0.1271712E-04)
number of electron 674.0000011 magnetization 0.0581932
augmentation part 200.1759873 magnetization 0.0650408
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.011802 electrons x Angstroem
Tr[quadrupol] -14398.715942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.387734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57309E-02 rms(broyden)= 0.57307E-02
rms(prec ) = 0.63837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
10.5509 8.5914 2.4570 2.4570 1.9107 1.9107 1.6659 0.8596 0.8596 0.9809
0.9809 0.9807 0.9807 0.7779 0.7779 0.6551 0.6551 0.5870 0.5683 0.4806
0.4806 0.1042 0.4289 0.3720 0.3780 0.1864 0.1718 0.1654 0.1674 0.1674
0.3234 0.3234 0.2988 0.2988 0.2767 0.2339 0.2406 0.2478 0.2478 0.2518
0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03992483
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399529.58888749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32768696
PAW double counting = 61666.36521927 -60045.14716359
entropy T*S EENTRO = 0.00110230
eigenvalues EBANDS = -2565.04599860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81751153 eV
energy without entropy = -417.81861383 energy(sigma->0) = -417.81787896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9976
total energy-change (2. order) :-0.9551461E-02 (-0.1094972E-04)
number of electron 674.0000011 magnetization -0.0022699
augmentation part 200.1756225 magnetization -0.0109756
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.006596 electrons x Angstroem
Tr[quadrupol] -14398.737246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.216709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43125E-02 rms(broyden)= 0.43123E-02
rms(prec ) = 0.47795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
10.9752 8.9806 2.6021 2.6021 1.8798 1.8798 1.6304 1.4836 0.8625 0.8625
1.0261 1.0261 0.7753 0.7753 0.8081 0.8081 0.6562 0.6562 0.5050 0.5050
0.5522 0.5522 0.0997 0.3766 0.3766 0.3434 0.3262 0.3262 0.1864 0.1718
0.1654 0.1673 0.1673 0.2970 0.2970 0.2341 0.2406 0.2476 0.2476 0.2506
0.2709 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86890283
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399530.36759648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31982954
PAW double counting = 61666.21963223 -60045.00107269
entropy T*S EENTRO = 0.00109243
eigenvalues EBANDS = -2564.09845563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82706299 eV
energy without entropy = -417.82815541 energy(sigma->0) = -417.82742713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8996
total energy-change (2. order) :-0.6886433E-02 (-0.8160336E-05)
number of electron 674.0000011 magnetization 0.0102455
augmentation part 200.1764956 magnetization 0.0131680
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.000962 electrons x Angstroem
Tr[quadrupol] -14398.790596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.031594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28180E-02 rms(broyden)= 0.28176E-02
rms(prec ) = 0.31136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
11.5740 8.9662 2.6886 2.6886 1.8835 1.8835 1.8275 1.4239 0.9032 0.9032
1.0604 1.0604 0.9062 0.7770 0.7770 0.7912 0.6412 0.6412 0.5783 0.5783
0.5412 0.5412 0.1041 0.3877 0.3877 0.3613 0.1857 0.1720 0.1652 0.1673
0.1673 0.3284 0.3284 0.3077 0.3077 0.2913 0.2694 0.2646 0.2338 0.2404
0.2491 0.2491 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62060111
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399531.54673357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31303676
PAW double counting = 61666.19805327 -60044.98832646
entropy T*S EENTRO = 0.00109801
eigenvalues EBANDS = -2562.66228333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83394942 eV
energy without entropy = -417.83504743 energy(sigma->0) = -417.83431543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7961
total energy-change (2. order) :-0.2192947E-02 (-0.3674477E-05)
number of electron 674.0000011 magnetization 0.0373535
augmentation part 200.1762114 magnetization 0.0364540
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.003657 electrons x Angstroem
Tr[quadrupol] -14398.800684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.120161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15670E-02 rms(broyden)= 0.15667E-02
rms(prec ) = 0.18814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
12.0826 8.8026 2.7721 2.7721 1.9999 1.9999 1.8555 0.9083 0.9083 1.1650
1.1650 1.1693 1.0729 0.8467 0.8467 0.7824 0.7824 0.6340 0.6340 0.5816
0.5579 0.4892 0.4892 0.1043 0.3765 0.3765 0.3601 0.3285 0.3285 0.1859
0.1651 0.1720 0.1673 0.1673 0.3052 0.3052 0.2886 0.2694 0.2657 0.2336
0.2498 0.2466 0.2466 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53203336
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399532.08288473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31306276
PAW double counting = 61666.37183753 -60045.16420399
entropy T*S EENTRO = 0.00110776
eigenvalues EBANDS = -2562.03769985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83614237 eV
energy without entropy = -417.83725013 energy(sigma->0) = -417.83651162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7650
total energy-change (2. order) :-0.1233450E-02 (-0.2918994E-05)
number of electron 674.0000011 magnetization 0.0242063
augmentation part 200.1755904 magnetization 0.0164942
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.005897 electrons x Angstroem
Tr[quadrupol] -14398.816325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.176158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21088E-02 rms(broyden)= 0.21086E-02
rms(prec ) = 0.21688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
10.7278 3.5807 2.9765 2.3550 2.3550 1.8903 1.4266 1.4266 1.1164 1.1164
0.9816 0.9816 0.8171 0.8171 0.6502 0.6502 0.6609 0.6609 0.5891 0.5489
0.0946 0.4137 0.4256 0.3672 0.3333 0.3333 0.1715 0.1700 0.1678 0.1668
0.3209 0.3021 0.2992 0.2902 0.2331 0.2677 0.2638 0.2422 0.2471 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47603645
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399532.72472410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31483040
PAW double counting = 61666.40154967 -60045.19268155
entropy T*S EENTRO = 0.00109894
eigenvalues EBANDS = -2561.34409042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83737582 eV
energy without entropy = -417.83847476 energy(sigma->0) = -417.83774213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6495
total energy-change (2. order) :-0.5657071E-03 (-0.6850547E-06)
number of electron 674.0000011 magnetization -0.0031281
augmentation part 200.1753972 magnetization -0.0086759
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.007600 electrons x Angstroem
Tr[quadrupol] -14398.824946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.431087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15124E-02 rms(broyden)= 0.15122E-02
rms(prec ) = 0.15817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
10.8089 3.8732 3.0881 2.3082 2.3082 1.9338 1.4916 1.4916 1.1523 1.1523
0.9763 0.9763 0.8511 0.8511 0.6741 0.6741 0.7322 0.6065 0.6065 0.5745
0.5469 0.1045 0.4105 0.3803 0.1709 0.1709 0.1678 0.1665 0.3328 0.3328
0.3277 0.3022 0.3022 0.2963 0.2900 0.2329 0.2675 0.2640 0.2424 0.2469
0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22110610
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399533.21986495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31571680
PAW double counting = 61666.19097664 -60044.98127339
entropy T*S EENTRO = 0.00109032
eigenvalues EBANDS = -2560.59629784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83794153 eV
energy without entropy = -417.83903185 energy(sigma->0) = -417.83830497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6178
total energy-change (2. order) :-0.2434353E-03 (-0.3798758E-06)
number of electron 674.0000011 magnetization -0.0008662
augmentation part 200.1755208 magnetization -0.0008484
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.009478 electrons x Angstroem
Tr[quadrupol] -14398.841999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.650750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10970E-02 rms(broyden)= 0.10968E-02
rms(prec ) = 0.13998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
10.8343 3.7990 3.1318 2.3189 2.3189 2.0094 1.5001 1.5001 1.1410 1.1410
0.9859 0.9859 1.0296 0.8413 0.8413 0.7012 0.7012 0.6238 0.6238 0.5874
0.5467 0.1077 0.4273 0.3836 0.3836 0.1706 0.1665 0.1687 0.1687 0.3345
0.3345 0.3052 0.3052 0.3000 0.2324 0.2906 0.2791 0.2420 0.2476 0.2497
0.2650 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00144281
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399533.69183301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31622072
PAW double counting = 61665.92870541 -60044.71898112
entropy T*S EENTRO = 0.00109536
eigenvalues EBANDS = -2559.90543992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83818496 eV
energy without entropy = -417.83928032 energy(sigma->0) = -417.83855008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.2410692E-03 (-0.1597288E-06)
number of electron 674.0000011 magnetization 0.0053176
augmentation part 200.1754898 magnetization 0.0049619
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.010426 electrons x Angstroem
Tr[quadrupol] -14398.852064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.746950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86853E-03 rms(broyden)= 0.86824E-03
rms(prec ) = 0.10740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0412
10.8356 3.5393 3.5393 2.1762 2.1762 2.1196 1.7418 1.7418 1.3453 0.9915
0.9915 1.0324 1.0324 0.8390 0.8390 0.7169 0.7169 0.6377 0.6377 0.5914
0.5439 0.5439 0.1088 0.4079 0.3773 0.1707 0.1665 0.1687 0.1687 0.1951
0.3258 0.3258 0.3312 0.3069 0.3069 0.2905 0.2841 0.2343 0.2434 0.2460
0.2513 0.2655 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90524173
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399533.99581807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31678118
PAW double counting = 61665.89393935 -60044.68397659
entropy T*S EENTRO = 0.00109048
eigenvalues EBANDS = -2559.50628890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83842603 eV
energy without entropy = -417.83951651 energy(sigma->0) = -417.83878952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4770
total energy-change (2. order) :-0.1806618E-03 (-0.1712043E-06)
number of electron 674.0000011 magnetization -0.0019155
augmentation part 200.1754021 magnetization -0.0033707
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.011108 electrons x Angstroem
Tr[quadrupol] -14398.864452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.762675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36359E-03 rms(broyden)= 0.36291E-03
rms(prec ) = 0.41778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
10.9859 3.9914 3.7028 2.3528 2.3528 2.5254 1.8421 1.8421 1.4171 0.8980
0.8980 1.0036 1.0036 0.8560 0.8560 0.8001 0.7285 0.7285 0.5914 0.5914
0.5814 0.5417 0.4848 0.1009 0.4036 0.3749 0.1756 0.1665 0.1685 0.1694
0.1699 0.3375 0.3375 0.3178 0.3012 0.3012 0.2340 0.2898 0.2840 0.2432
0.2468 0.2504 0.2639 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88951658
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399534.30040121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31754661
PAW double counting = 61665.85240769 -60044.64188966
entropy T*S EENTRO = 0.00109977
eigenvalues EBANDS = -2559.18749125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83860669 eV
energy without entropy = -417.83970646 energy(sigma->0) = -417.83897328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) :-0.9765320E-04 (-0.1109167E-06)
number of electron 674.0000011 magnetization -0.0074541
augmentation part 200.1754816 magnetization -0.0070122
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.011597 electrons x Angstroem
Tr[quadrupol] -14398.875844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.761594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28140E-03 rms(broyden)= 0.28056E-03
rms(prec ) = 0.34287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0123
9.0516 3.3339 3.3339 2.2445 2.2445 1.9744 1.9744 1.5035 1.2845 0.9339
0.9339 0.8990 0.8490 0.8490 0.6538 0.6538 0.6933 0.5254 0.5254 0.5381
0.4875 0.0874 0.4187 0.1665 0.1724 0.1724 0.1714 0.3793 0.3653 0.3296
0.3296 0.3093 0.2326 0.2411 0.2477 0.2918 0.2621 0.2683 0.2827 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89059744
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399534.52268363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31774065
PAW double counting = 61665.75757161 -60044.54709830
entropy T*S EENTRO = 0.00110058
eigenvalues EBANDS = -2558.96653748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83870435 eV
energy without entropy = -417.83980492 energy(sigma->0) = -417.83907120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4308
total energy-change (2. order) :-0.1758139E-04 (-0.8173136E-07)
number of electron 674.0000011 magnetization 0.0029003
augmentation part 200.1755415 magnetization 0.0045604
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.011791 electrons x Angstroem
Tr[quadrupol] -14398.882417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.739177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42684E-03 rms(broyden)= 0.42630E-03
rms(prec ) = 0.44295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0264
9.0309 3.7432 3.7432 2.6250 1.8910 1.8910 1.9992 1.7971 1.2651 0.9629
0.9629 0.9775 0.8287 0.7993 0.7246 0.6447 0.6447 0.5486 0.5486 0.5423
0.4938 0.0873 0.4366 0.4143 0.1665 0.1726 0.1726 0.1712 0.3663 0.3663
0.3255 0.3255 0.3108 0.2321 0.2412 0.2473 0.2918 0.2625 0.2678 0.2821
0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.91301409
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399534.63010321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31771229
PAW double counting = 61665.74117145 -60044.53107613
entropy T*S EENTRO = 0.00110075
eigenvalues EBANDS = -2558.88114596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83872193 eV
energy without entropy = -417.83982267 energy(sigma->0) = -417.83908884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3245
total energy-change (2. order) :-0.5004022E-04 (-0.5902154E-07)
number of electron 674.0000011 magnetization 0.0035923
augmentation part 200.1754861 magnetization 0.0028414
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.011847 electrons x Angstroem
Tr[quadrupol] -14398.887576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.707316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18966E-03 rms(broyden)= 0.18844E-03
rms(prec ) = 0.21046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
9.0643 3.8743 3.8743 2.7132 1.8832 1.8832 1.9760 1.8123 1.3586 1.0598
0.9595 0.9595 0.8351 0.8351 0.8068 0.6359 0.6359 0.5733 0.5733 0.5738
0.5074 0.0876 0.4369 0.4003 0.4003 0.1665 0.1718 0.1718 0.1722 0.3658
0.3261 0.3261 0.2271 0.3133 0.2441 0.2409 0.2991 0.2824 0.2824 0.2625
0.2732 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94487451
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399534.74724326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31800795
PAW double counting = 61665.80484201 -60044.59467908
entropy T*S EENTRO = 0.00109899
eigenvalues EBANDS = -2558.79627788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83877197 eV
energy without entropy = -417.83987096 energy(sigma->0) = -417.83913830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2845
total energy-change (2. order) :-0.2087824E-04 (-0.2739169E-07)
number of electron 674.0000011 magnetization 0.0029430
augmentation part 200.1754640 magnetization 0.0020429
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.011998 electrons x Angstroem
Tr[quadrupol] -14398.893914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.680575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23933E-03 rms(broyden)= 0.23837E-03
rms(prec ) = 0.28927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0390
9.2810 3.9685 3.9685 2.8037 1.9573 1.9573 1.9760 1.8721 1.3782 1.0645
0.9562 0.9562 0.9437 0.9437 0.7195 0.7195 0.6538 0.6538 0.5550 0.5550
0.5510 0.0817 0.4966 0.4416 0.4416 0.4023 0.3647 0.1665 0.1739 0.1714
0.1714 0.3255 0.3255 0.3128 0.2253 0.2977 0.2803 0.2803 0.2672 0.2672
0.2647 0.2440 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97161551
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399534.86134283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31815193
PAW double counting = 61665.78774343 -60044.57754954
entropy T*S EENTRO = 0.00109995
eigenvalues EBANDS = -2558.70911608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83879285 eV
energy without entropy = -417.83989280 energy(sigma->0) = -417.83915950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3290
total energy-change (2. order) :-0.6718910E-05 (-0.5319817E-07)
number of electron 674.0000011 magnetization 0.0029430
augmentation part 200.1754640 magnetization 0.0020429
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.012150 electrons x Angstroem
Tr[quadrupol] -14398.900706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.652937 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99925406
Ewald energy TEWEN = 349645.27997148
-Hartree energ DENC = -399534.98021876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31829949
PAW double counting = 61665.75896701 -60044.54883578
entropy T*S EENTRO = 0.00109884
eigenvalues EBANDS = -2558.61796922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83879956 eV
energy without entropy = -417.83989841 energy(sigma->0) = -417.83916584
--------------------------------------------------------------------------------------------------------
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 -73.8827 2 -73.8808 3 -73.8851 4 -73.8735 5 -73.8798
6 -73.8585 7 -73.8769 8 -73.8792 9 -73.8588 10 -73.8739
11 -73.8741 12 -73.8749 13 -73.8600 14 -73.8716 15 -73.8753
16 -73.8586 17 -74.4033 18 -74.3985 19 -74.4114 20 -74.3999
21 -74.4006 22 -74.4027 23 -74.3989 24 -74.3745 25 -74.4038
26 -74.4095 27 -74.3973 28 -74.3774 29 -74.4172 30 -74.4065
31 -74.3719 32 -74.4101 33 -74.4064 34 -74.3890 35 -74.4201
36 -74.3998 37 -74.3918 38 -74.4008 39 -74.4006 40 -74.3937
41 -74.3991 42 -74.4119 43 -74.4083 44 -74.4003 45 -74.3983
46 -74.4042 47 -74.4009 48 -74.3906 49 -73.9721 50 -73.8625
51 -74.1768 52 -73.8731 53 -73.8761 54 -73.8967 55 -73.8718
56 -73.9077 57 -73.8669 58 -73.8738 59 -73.8899 60 -73.9017
61 -73.9060 62 -73.8854 63 -73.9137 64 -73.9034 65 -40.9367
66 -40.6958 67 -39.8216 68 -40.5706 69 -77.6063 70 -77.1191
71 -76.0328 72 -76.4026 73 -94.6027
E-fermi : -0.2286 XC(G=0): -5.1778 alpha+bet : -5.3848
Fermi energy: -0.2286487078
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0543 1.00000
2 -22.0678 1.00000
3 -21.4192 1.00000
4 -20.4461 1.00000
5 -10.3869 1.00000
6 -9.8382 1.00000
7 -9.6749 1.00000
8 -9.4051 1.00000
9 -8.4682 1.00000
10 -8.0086 1.00000
11 -8.0029 1.00000
12 -7.9990 1.00000
13 -7.9966 1.00000
14 -7.9927 1.00000
15 -7.9904 1.00000
16 -7.3882 1.00000
17 -7.3097 1.00000
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19 -7.0767 1.00000
20 -7.0673 1.00000
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22 -6.9462 1.00000
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24 -6.9234 1.00000
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26 -6.8984 1.00000
27 -6.8969 1.00000
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31 -6.6598 1.00000
32 -6.4653 1.00000
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34 -6.4532 1.00000
35 -6.3169 1.00000
36 -6.2971 1.00000
37 -6.1737 1.00000
38 -6.1636 1.00000
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55 -6.0095 1.00000
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60 -5.9832 1.00000
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63 -5.7953 1.00000
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80 -5.2346 1.00000
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84 -5.1556 1.00000
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87 -5.1491 1.00000
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91 -5.1137 1.00000
92 -5.1115 1.00000
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275 -1.5262 1.00000
276 -1.5212 1.00000
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279 -1.4961 1.00000
280 -1.4776 1.00000
281 -1.4588 1.00000
282 -1.4561 1.00000
283 -1.4506 1.00000
284 -1.4460 1.00000
285 -1.4354 1.00000
286 -1.4173 1.00000
287 -1.4104 1.00000
288 -1.3018 1.00000
289 -1.2982 1.00000
290 -1.2858 1.00000
291 -1.2820 1.00000
292 -1.2807 1.00000
293 -1.2756 1.00000
294 -1.2705 1.00000
295 -1.1899 1.00000
296 -1.1853 1.00000
297 -1.1754 1.00000
298 -0.9954 1.00000
299 -0.9911 1.00000
300 -0.9620 1.00000
301 -0.7977 1.00000
302 -0.7892 1.00000
303 -0.7699 1.00000
304 -0.7662 1.00000
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| |
| 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) -37.63371
E6 (eV) : -19.8867
E8 (eV) : -17.7470
% 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 385293.49211384558.52124************ -222.61840 240.84467 150.72572
Hartree395488.58053394888.58133************ -98.96392 174.06376 176.97345
E(xc) -2990.28812 -2990.91378 -3010.07538 -0.49047 0.23324 -0.20648
Local ************************798863.29807 296.72380 -408.89654 -334.25671
n-local 307.79824 308.75756 243.38683 -0.54716 0.14625 -0.52043
augment 3336.02969 3336.81221 3450.82265 1.07998 -0.71473 0.32079
Kinetic 9850.33124 9854.40334 10174.16460 24.02947 -5.55549 7.97606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60655 -39.54308 -26.57502 0.00230 -0.01782 -0.03471
-------------------------------------------------------------------------------------
Total -68.61019 -66.47553 -0.23410 -0.78439 0.10333 0.97770
in kB -35.54399 -34.43811 -0.12128 -0.40636 0.05353 0.50650
external pressure = -23.37 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
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.968E+00 0.321E+00 0.286E+04 0.974E+00 -.307E+00 -.286E+04 -.745E-02 -.988E-02 -.100E+01 0.197E-03 -.804E-03 -.124E-02
-.203E+00 -.839E+00 0.286E+04 0.204E+00 0.847E+00 -.286E+04 -.125E-02 -.787E-02 -.999E+00 0.230E-03 -.107E-02 -.246E-02
-.303E+00 -.263E+00 0.286E+04 0.296E+00 0.270E+00 -.286E+04 0.871E-02 -.134E-02 -.101E+01 0.378E-03 -.103E-02 -.154E-02
-.338E+00 -.966E+00 0.286E+04 0.326E+00 0.973E+00 -.286E+04 0.114E-01 -.361E-02 -.106E+01 -.520E-03 -.464E-03 -.198E-02
-.108E+01 -.505E-01 0.286E+04 0.107E+01 0.223E-01 -.286E+04 0.141E-01 0.284E-01 -.102E+01 -.100E-02 0.852E-03 -.791E-03
-.245E+01 -.112E+01 0.286E+04 0.237E+01 0.109E+01 -.286E+04 0.923E-01 0.424E-01 -.105E+01 -.106E-02 0.701E-03 -.123E-02
-.117E+01 -.217E-01 0.286E+04 0.116E+01 0.325E-02 -.286E+04 0.596E-02 0.149E-01 -.105E+01 -.110E-03 0.381E-04 -.839E-03
-.234E+00 -.756E+00 0.286E+04 0.212E+00 0.773E+00 -.286E+04 0.233E-01 -.119E-01 -.102E+01 -.670E-03 0.299E-03 -.191E-02
0.877E-01 0.128E+01 0.286E+04 -.968E-01 -.123E+01 -.286E+04 0.955E-02 -.590E-01 -.106E+01 -.554E-03 0.222E-04 -.143E-02
0.428E+00 0.151E+01 0.286E+04 -.417E+00 -.146E+01 -.286E+04 -.106E-01 -.552E-01 -.103E+01 -.524E-03 0.240E-03 -.100E-02
0.328E+00 0.342E+00 0.286E+04 -.319E+00 -.332E+00 -.286E+04 -.764E-02 -.754E-02 -.106E+01 0.844E-03 -.647E-03 -.187E-02
0.779E+00 0.651E+00 0.286E+04 -.804E+00 -.622E+00 -.286E+04 0.238E-01 -.313E-01 -.105E+01 -.508E-04 0.825E-04 -.156E-02
0.111E+01 -.305E+00 0.286E+04 -.107E+01 0.269E+00 -.286E+04 -.524E-01 0.392E-01 -.104E+01 0.659E-03 0.492E-03 -.144E-02
0.107E+01 0.157E+00 0.286E+04 -.106E+01 -.183E+00 -.286E+04 -.117E-01 0.281E-01 -.103E+01 0.126E-02 0.165E-03 -.160E-02
0.149E+01 -.185E+00 0.286E+04 -.144E+01 0.174E+00 -.286E+04 -.492E-01 0.131E-01 -.103E+01 0.107E-02 0.237E-03 -.243E-02
0.113E+01 0.407E+00 0.286E+04 -.113E+01 -.402E+00 -.286E+04 0.625E-03 -.348E-02 -.943E+00 -.152E-03 0.887E-03 -.140E-02
0.195E+00 -.145E+01 0.106E+04 -.195E+00 0.143E+01 -.106E+04 0.830E-02 0.202E-01 -.462E+00 0.930E-03 -.170E-02 -.528E-02
-.124E+01 0.217E+00 0.106E+04 0.127E+01 -.214E+00 -.106E+04 -.210E-01 -.112E-01 -.445E+00 0.132E-03 -.539E-03 -.464E-02
-.202E+01 -.179E+01 0.105E+04 0.202E+01 0.180E+01 -.105E+04 0.355E-02 -.628E-02 -.470E+00 0.320E-03 -.224E-02 -.569E-02
0.486E+01 -.123E+01 0.105E+04 -.485E+01 0.121E+01 -.105E+04 -.180E-01 0.239E-01 -.462E+00 -.109E-02 0.639E-03 -.384E-02
-.736E+00 0.216E+01 0.106E+04 0.709E+00 -.214E+01 -.106E+04 0.307E-01 -.122E-01 -.451E+00 0.106E-02 -.639E-03 -.596E-02
0.287E+01 0.488E+01 0.105E+04 -.286E+01 -.485E+01 -.105E+04 -.398E-02 -.471E-01 -.482E+00 -.848E-03 0.175E-02 -.436E-02
0.927E+00 -.133E+00 0.106E+04 -.906E+00 0.173E+00 -.106E+04 -.218E-01 -.359E-01 -.435E+00 -.116E-02 0.247E-04 -.515E-02
0.174E+01 0.150E+01 0.105E+04 -.163E+01 -.144E+01 -.105E+04 -.109E+00 -.616E-01 -.528E+00 -.122E-02 0.164E-02 -.387E-02
-.317E+01 -.928E-02 0.107E+04 0.316E+01 0.298E-01 -.107E+04 0.323E-02 -.303E-01 -.442E+00 0.102E-02 -.573E-03 -.524E-02
-.325E+00 -.419E+01 0.106E+04 0.328E+00 0.417E+01 -.106E+04 -.821E-02 0.246E-01 -.478E+00 -.287E-03 -.967E-03 -.519E-02
-.347E+00 -.180E+01 0.106E+04 0.323E+00 0.179E+01 -.106E+04 0.444E-01 0.218E-01 -.426E+00 -.665E-04 0.561E-03 -.444E-02
0.200E+01 -.372E+01 0.106E+04 -.201E+01 0.365E+01 -.106E+04 0.158E-01 0.690E-01 -.466E+00 -.964E-03 -.405E-03 -.477E-02
-.274E+01 0.162E+01 0.106E+04 0.273E+01 -.161E+01 -.106E+04 0.155E-01 0.156E-02 -.508E+00 0.343E-03 0.897E-03 -.486E-02
0.586E-01 0.176E+01 0.106E+04 -.696E-01 -.174E+01 -.106E+04 0.227E-02 -.262E-01 -.462E+00 0.118E-02 -.145E-03 -.543E-02
-.176E+01 0.400E+01 0.106E+04 0.168E+01 -.398E+01 -.106E+04 0.844E-01 -.235E-01 -.469E+00 0.171E-02 0.108E-02 -.543E-02
-.324E+00 -.106E+01 0.106E+04 0.342E+00 0.108E+01 -.106E+04 -.125E-02 -.250E-01 -.444E+00 -.108E-02 0.645E-03 -.476E-02
0.192E+01 0.138E+02 -.757E+03 -.212E+01 -.137E+02 0.757E+03 0.213E+00 -.923E-01 0.161E+00 -.686E-03 0.169E-02 -.469E-02
0.114E+02 -.130E+02 -.768E+03 -.114E+02 0.129E+02 0.768E+03 0.741E-02 0.135E+00 0.271E+00 -.991E-03 -.640E-03 -.526E-02
0.170E+02 0.939E+01 -.793E+03 -.167E+02 -.923E+01 0.793E+03 -.294E+00 -.170E+00 0.474E-01 -.106E-02 0.154E-02 -.484E-02
0.689E+01 -.573E+01 -.779E+03 -.688E+01 0.573E+01 0.778E+03 -.158E-01 0.593E-02 0.443E+00 0.697E-03 -.154E-02 -.618E-02
-.243E+01 0.149E+02 -.774E+03 0.247E+01 -.149E+02 0.773E+03 -.453E-01 -.225E-01 0.510E+00 0.160E-02 0.564E-03 -.540E-02
-.891E+00 -.716E+00 -.786E+03 0.915E+00 0.724E+00 0.785E+03 -.205E-01 -.124E-02 0.475E+00 0.958E-03 -.195E-02 -.574E-02
0.413E+01 0.124E+02 -.779E+03 -.413E+01 -.124E+02 0.779E+03 0.172E-03 0.652E-02 0.440E+00 -.117E-02 0.159E-02 -.461E-02
0.528E+01 -.599E+01 -.777E+03 -.523E+01 0.599E+01 0.776E+03 -.456E-01 -.828E-03 0.527E+00 0.876E-03 -.114E-02 -.595E-02
-.111E+02 -.764E+01 -.773E+03 0.111E+02 0.763E+01 0.773E+03 -.212E-02 0.143E-01 0.467E+00 0.667E-03 -.170E-02 -.646E-02
-.143E+02 0.976E+01 -.749E+03 0.143E+02 -.984E+01 0.749E+03 -.889E-03 0.782E-01 0.500E+00 0.119E-02 0.552E-03 -.608E-02
-.726E+01 -.137E+02 -.741E+03 0.725E+01 0.138E+02 0.741E+03 0.115E-01 -.200E-01 0.396E+00 -.360E-03 -.697E-03 -.568E-02
-.314E+01 0.412E+01 -.776E+03 0.317E+01 -.416E+01 0.776E+03 -.364E-01 0.504E-01 0.531E+00 0.545E-03 0.233E-03 -.578E-02
-.538E+01 -.868E+01 -.779E+03 0.538E+01 0.868E+01 0.778E+03 0.326E-02 -.372E-03 0.479E+00 -.940E-03 -.777E-03 -.546E-02
0.213E+01 0.202E+01 -.782E+03 -.217E+01 -.199E+01 0.782E+03 0.352E-01 -.366E-01 0.508E+00 -.127E-02 0.168E-02 -.469E-02
0.931E+00 -.144E+02 -.766E+03 -.994E+00 0.145E+02 0.766E+03 0.659E-01 -.319E-01 0.560E+00 -.895E-03 -.163E-03 -.523E-02
-.378E+01 0.460E+01 -.786E+03 0.377E+01 -.460E+01 0.786E+03 0.312E-02 0.592E-02 0.395E+00 0.837E-03 0.750E-03 -.552E-02
-.340E+02 0.235E+02 -.241E+04 0.344E+02 -.236E+02 0.241E+04 -.452E+00 0.131E+00 0.148E+01 -.738E-03 0.605E-04 -.243E-02
0.729E+01 0.786E+02 -.257E+04 -.715E+01 -.790E+02 0.257E+04 -.144E+00 0.330E+00 0.988E+00 -.496E-03 0.147E-02 -.116E-02
0.612E+02 0.272E+02 -.245E+04 -.615E+02 -.275E+02 0.245E+04 0.221E+00 0.230E+00 0.215E+01 -.703E-03 0.187E-03 -.234E-02
-.310E+02 0.562E+02 -.260E+04 0.310E+02 -.563E+02 0.260E+04 -.574E-02 0.272E-01 0.654E+00 0.113E-02 0.281E-03 -.186E-02
0.112E+02 -.849E+02 -.252E+04 -.111E+02 0.854E+02 0.252E+04 -.165E+00 -.423E+00 0.836E+00 -.885E-03 -.486E-03 -.225E-02
0.496E+01 -.212E+02 -.263E+04 -.498E+01 0.212E+02 0.263E+04 0.149E-01 -.112E-01 0.919E+00 0.548E-03 0.180E-03 -.196E-02
0.437E+02 -.484E+02 -.258E+04 -.438E+02 0.486E+02 0.258E+04 0.139E+00 -.249E+00 0.727E+00 0.552E-03 -.109E-02 -.255E-02
0.203E+01 0.110E+02 -.263E+04 -.203E+01 -.110E+02 0.263E+04 0.214E-04 0.322E-01 0.953E+00 0.999E-03 -.402E-03 -.134E-02
0.309E+02 0.403E+02 -.261E+04 -.311E+02 -.406E+02 0.261E+04 0.154E+00 0.313E+00 0.116E+01 -.103E-02 0.155E-02 -.173E-02
0.344E+02 0.781E+01 -.260E+04 -.348E+02 -.781E+01 0.260E+04 0.340E+00 -.166E-03 0.108E+01 0.593E-03 -.690E-03 -.293E-02
-.797E+01 0.175E+02 -.263E+04 0.796E+01 -.175E+02 0.263E+04 0.917E-02 0.741E-02 0.964E+00 0.401E-03 0.389E-03 -.229E-02
-.563E+02 0.108E+02 -.257E+04 0.564E+02 -.108E+02 0.257E+04 -.755E-01 -.944E-02 0.780E+00 0.890E-03 -.870E-03 -.272E-02
-.577E+01 0.120E+01 -.263E+04 0.577E+01 -.124E+01 0.263E+04 -.504E-02 0.410E-01 0.982E+00 -.485E-03 0.326E-03 -.965E-03
-.448E+02 -.606E+02 -.257E+04 0.448E+02 0.606E+02 0.257E+04 -.920E-02 0.492E-01 0.449E+00 -.508E-03 -.555E-03 -.206E-02
-.106E+01 -.324E+02 -.262E+04 0.111E+01 0.324E+02 0.262E+04 -.435E-01 0.118E-01 0.958E+00 -.106E-02 0.873E-03 -.160E-02
-.116E+02 -.221E+02 -.262E+04 0.116E+02 0.221E+02 0.262E+04 0.253E-01 -.110E-03 0.978E+00 0.847E-03 -.125E-02 -.214E-02
-.519E+02 0.845E+02 -.279E+03 0.560E+02 -.908E+02 0.278E+03 -.428E+01 0.658E+01 0.120E+01 -.933E-05 -.580E-04 0.169E-03
-.484E+02 -.690E+02 -.261E+03 0.520E+02 0.744E+02 0.258E+03 -.372E+01 -.575E+01 0.329E+01 -.314E-04 -.115E-04 0.135E-03
-.375E+02 0.248E+01 -.314E+03 0.442E+02 -.248E+01 0.315E+03 -.700E+01 -.789E-01 -.145E+01 -.757E-04 -.211E-04 0.120E-03
0.472E+02 -.823E+02 -.322E+03 -.503E+02 0.896E+02 0.323E+03 0.298E+01 -.749E+01 -.120E+01 -.564E-04 -.140E-04 0.146E-03
-.823E+00 0.290E+02 -.172E+04 -.320E+02 -.254E+02 0.174E+04 0.331E+02 -.362E+01 -.199E+02 -.262E-03 -.182E-03 0.896E-03
0.144E+03 0.569E+02 -.187E+04 -.164E+03 -.934E+02 0.187E+04 0.206E+02 0.366E+02 0.205E+01 -.402E-03 -.118E-03 0.568E-03
-.309E+03 0.272E+02 -.143E+04 0.354E+03 -.272E+02 0.142E+04 -.467E+02 -.185E+00 0.888E+01 0.525E-03 -.202E-03 0.201E-02
0.142E+03 -.250E+03 -.143E+04 -.165E+03 0.295E+03 0.144E+04 0.228E+02 -.441E+02 -.104E+02 -.331E-03 0.428E-03 0.214E-02
0.865E+02 0.207E+03 -.147E+04 -.903E+02 -.213E+03 0.147E+04 0.587E+01 0.604E+01 -.224E+01 -.500E-04 -.291E-03 0.197E-02
-----------------------------------------------------------------------------------------------
-.237E+02 0.117E+02 0.211E+02 0.142E-13 -.426E-12 0.312E-10 0.237E+02 -.117E+02 -.209E+02 -.665E-03 -.483E-03 -.215E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07241 6.39598 29.03866 -0.001633 0.002546 0.012923
9.68746 8.79483 29.03770 -0.000181 -0.001796 0.011952
8.30238 6.39615 29.03787 0.002124 0.003922 0.009494
6.91552 8.79649 29.03371 -0.001867 0.002359 -0.000618
12.45868 3.99445 29.04294 0.005427 0.000984 0.031313
11.07198 1.59466 29.03633 0.005080 0.005728 0.006684
9.68766 3.99423 29.03514 0.000982 -0.003550 0.002523
2.75789 1.59510 29.04351 0.000933 0.005626 0.024389
15.23004 8.79782 29.03439 -0.000071 -0.004125 0.008033
13.84395 6.39622 29.03997 -0.000087 -0.004047 0.030052
12.45895 8.79574 29.03536 0.001975 0.002019 0.007906
5.52959 6.39640 29.03792 -0.000974 -0.001937 0.024048
8.30308 1.59342 29.03582 -0.003219 0.004239 0.004947
6.91625 3.99420 29.03817 -0.003884 0.002285 0.023886
5.52997 1.59351 29.04184 -0.003822 0.002411 0.025749
4.14310 3.99441 29.04109 -0.002882 0.001842 0.024937
12.45891 7.19253 2.28365 0.008987 0.000303 -0.084007
11.07545 4.79510 2.28337 0.006385 -0.009526 -0.087311
9.68833 7.19410 2.28741 0.003377 0.000763 -0.080375
13.84993 4.79089 2.29767 -0.013687 0.008978 -0.085053
11.07192 9.59439 2.28388 0.004409 0.001977 -0.084321
4.14351 2.39884 2.29844 0.001080 -0.019416 -0.086853
8.30453 9.59607 2.28194 -0.001480 0.003908 -0.086961
12.46971 2.39906 2.29354 -0.002330 -0.001287 -0.082122
8.30298 4.79512 2.27892 -0.003646 -0.010437 -0.086742
6.91741 7.19567 2.27929 -0.005471 -0.000271 -0.079338
5.52623 4.79213 2.28856 0.020123 0.007040 -0.094007
15.23080 7.18929 2.28234 0.001108 0.005777 -0.089068
9.69061 2.39254 2.28272 0.003995 0.014649 -0.080657
13.84630 9.59692 2.28206 -0.007635 -0.007016 -0.086993
6.91008 2.39598 2.28448 0.003687 0.001623 -0.090188
16.61813 9.59860 2.27914 0.015098 -0.004127 -0.090590
5.51947 3.19347 4.54697 0.009689 -0.001095 0.079752
4.14645 5.58682 4.54931 0.005220 0.016407 0.096832
2.77371 3.19845 4.57184 -0.014079 -0.006178 0.093836
12.45933 5.59075 4.53791 -0.006778 0.005684 0.074232
6.92044 0.79233 4.53104 0.004060 0.001704 0.053328
11.07810 7.99144 4.53345 0.003646 0.005280 0.056650
4.14483 0.78670 4.53758 -0.003564 -0.007832 0.069505
13.85028 7.99395 4.52678 0.000012 0.005130 0.050551
9.69006 5.58666 4.53448 -0.005630 -0.001307 0.064480
8.30776 3.18400 4.52108 0.001553 0.000341 0.031354
6.92117 5.59640 4.52374 0.006850 0.010326 0.051383
11.07995 3.18748 4.53136 -0.004277 0.003751 0.060669
8.30184 7.99322 4.53176 -0.004680 -0.002018 0.062202
1.37409 0.79429 4.53104 -0.001466 -0.001616 0.054284
5.52863 7.99848 4.52088 0.001866 0.001701 0.049019
9.69108 0.79125 4.53767 0.000356 0.001559 0.050483
6.93622 3.98381 6.77559 -0.009217 -0.008064 -0.022252
5.53798 1.56582 6.82714 0.002016 -0.003643 0.001395
4.13718 3.98395 6.89263 -0.011440 0.005924 -0.001440
8.30744 1.58219 6.84182 -0.001850 -0.005800 0.008256
5.54386 6.40821 6.81115 -0.014105 0.002993 0.007129
15.23423 8.79043 6.83290 -0.001869 0.002162 -0.000041
13.83561 6.40392 6.82629 0.004856 0.000240 0.003444
12.46315 8.78563 6.83266 -0.001134 0.007901 -0.000785
2.75305 1.56667 6.83545 -0.004452 0.000327 0.004605
12.44086 3.98770 6.83605 -0.008857 0.001755 0.000870
11.07431 1.58394 6.83673 -0.003801 0.005463 0.002258
9.69329 3.98510 6.83486 0.012749 0.007595 0.009411
9.69051 8.78068 6.83460 -0.005846 -0.002146 -0.003387
8.30989 6.38839 6.84167 0.001052 0.007804 0.017921
6.91965 8.78644 6.82959 -0.001152 -0.002264 -0.002886
11.07246 6.38787 6.83665 -0.008365 -0.000201 -0.004937
7.41047 3.41996 9.46403 -0.188844 0.325878 -0.075744
7.36923 4.97162 9.18393 -0.197452 -0.347425 0.125592
5.22521 4.21772 9.35967 -0.268643 -0.077708 -0.161874
3.90286 5.08656 9.30080 -0.034461 -0.124361 -0.023136
6.86394 4.22970 9.62340 0.339006 -0.004487 -0.403721
4.23768 4.17528 9.15507 0.107036 0.113190 0.070036
8.59282 4.43465 11.76510 -1.370459 -0.197873 0.511008
6.50961 5.67014 12.32097 -0.466559 0.501117 0.070810
7.13660 4.40547 12.04280 2.107114 -0.251657 -0.004729
-----------------------------------------------------------------------------------
total drift: 0.000277 0.000508 -0.002398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4725045654 eV
energy without entropy= -455.4736034078 energy(sigma->0) = -455.47287085
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.790
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.213 7.202 7.790
11 0.375 0.213 7.203 7.791
12 0.375 0.213 7.203 7.790
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.203 7.790
15 0.375 0.213 7.202 7.790
16 0.376 0.213 7.203 7.791
17 0.366 0.274 7.197 7.836
18 0.366 0.274 7.198 7.837
19 0.366 0.274 7.197 7.837
20 0.366 0.273 7.197 7.836
21 0.366 0.273 7.198 7.837
22 0.366 0.274 7.197 7.837
23 0.366 0.274 7.198 7.837
24 0.365 0.273 7.201 7.839
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.274 7.195 7.835
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.835
33 0.367 0.276 7.197 7.839
34 0.366 0.274 7.198 7.838
35 0.366 0.275 7.193 7.835
36 0.366 0.274 7.199 7.838
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.199 7.838
40 0.366 0.274 7.199 7.839
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 7.838
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 7.839
49 0.376 0.225 7.215 7.815
50 0.375 0.213 7.211 7.798
51 0.354 0.235 7.171 7.761
52 0.376 0.215 7.205 7.796
53 0.376 0.216 7.214 7.805
54 0.376 0.216 7.201 7.793
55 0.377 0.215 7.210 7.802
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.203 7.796
61 0.376 0.216 7.200 7.792
62 0.377 0.218 7.205 7.800
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.143 0.605 0.341 2.089
66 1.127 0.606 0.333 2.067
67 1.129 0.700 0.331 2.160
68 1.165 0.619 0.346 2.130
69 0.147 0.641 0.000 0.788
70 0.147 0.638 0.000 0.785
71 0.155 0.620 0.000 0.775
72 0.155 0.625 0.000 0.780
73 0.523 0.693 0.107 1.323
--------------------------------------------------
tot 29.39 21.40 462.29 513.07
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): 6704.584
User time (sec): 5328.571
System time (sec): 1376.013
Elapsed time (sec): 6706.642
Maximum memory used (kb): 217744.
Average memory used (kb): N/A
Minor page faults: 173512
Major page faults: 7
Voluntary context switches: 3246