./iterations/neb0_image01_iter27_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.19 13:20:31
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 0.664 0.665 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 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 8 2.77 3 2.77 9 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 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 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80
29 2.80
8 0.164 0.165 0.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.80
27 2.80
13 0.665 0.165 1.000- 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 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 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 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.80 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 25 2.77 17 2.77 21 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.81
20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.81 10 2.81
21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77
26 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 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 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77
27 2.77 14 2.80 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77
27 2.77 12 2.80 3 2.80 4 2.80
27 0.248 0.498 0.079- 43 2.76 34 2.76 22 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.79 10 2.80 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78
43 2.78 42 2.78 50 2.80 51 2.83
34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 2.77
36 2.78 53 2.78 55 2.79 51 2.83
35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 20 2.78 57 2.78
46 2.79 44 2.79 24 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.80
38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.79 61 2.80 64 2.80
39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.81
42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 48 2.77 37 2.77 25 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.332 0.582 0.157- 25 2.76 27 2.76 26 2.76 49 2.77 45 2.77 41 2.77 34 2.77 42 2.78
53 2.78 47 2.78 33 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77
35 2.79 58 2.79 60 2.80 59 2.80
45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.80 62 2.82
46 0.081 0.081 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77
35 2.79 57 2.79 59 2.80 63 2.80
47 0.081 0.832 0.156- 26 2.76 32 2.76 28 2.76 48 2.77 40 2.77 46 2.77 45 2.77 53 2.77
34 2.77 43 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 42 2.77 47 2.77 30 2.77 32 2.77 40 2.77 44 2.77 29 2.77 37 2.77
46 2.77 59 2.79 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.71 42 2.75 33 2.75 65 2.76 60 2.76 43 2.77 52 2.77 62 2.78
50 2.79 51 2.79 53 2.80
50 0.416 0.162 0.235- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80
51 2.80
51 0.164 0.415 0.237- 55 2.78 67 2.78 58 2.78 53 2.79 49 2.79 57 2.80 35 2.80 50 2.80
34 2.83 33 2.83
52 0.666 0.163 0.236- 54 2.76 49 2.77 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80
49 2.80
54 0.915 0.914 0.236- 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 2.80
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.79 40 2.80
37 2.80
57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 58 2.79 46 2.79 39 2.79
51 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.78 55 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.416 0.664 0.236- 66 2.76 64 2.76 61 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.81
45 2.82 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80
46 2.80
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80
38 2.80
65 0.501 0.369 0.325- 69 0.98 66 1.55 67 2.39 49 2.76
66 0.418 0.528 0.316- 69 1.00 65 1.55 67 2.33 49 2.71 62 2.76
67 0.255 0.456 0.322- 70 1.00 68 1.57 66 2.33 65 2.39 51 2.78
68 0.094 0.562 0.321- 70 0.98 67 1.57
69 0.406 0.448 0.325- 65 0.98 66 1.00
70 0.163 0.463 0.317- 68 0.98 67 1.00
71 0.558 0.451 0.399-
72 0.305 0.575 0.411-
73 0.434 0.443 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664209300 0.665278050 0.999937190
0.414423960 0.915035700 0.999876530
0.414391060 0.665273100 0.999976250
0.164331600 0.915232470 0.999793010
0.914418470 0.415053100 0.000034520
0.914306720 0.165183640 0.999856400
0.664422530 0.415097890 0.999828740
0.164257750 0.165276890 0.000015390
0.914258020 0.915322660 0.999889680
0.914223850 0.665267080 0.999988930
0.664343950 0.915172500 0.999850940
0.164356280 0.665260120 0.000017710
0.664525700 0.165067740 0.999869390
0.414434270 0.415136160 0.000008350
0.414419570 0.165071690 0.000010050
0.164318510 0.415140690 0.999937710
0.747845930 0.748142750 0.078991020
0.747936860 0.498357220 0.078940750
0.497822140 0.748312400 0.079164960
0.998311520 0.498048990 0.079339920
0.497637590 0.998348980 0.078975910
0.247533000 0.248882430 0.079376450
0.247880790 0.998536980 0.078873310
0.998473920 0.248942730 0.079350730
0.497712880 0.498431360 0.078964060
0.247888370 0.748329590 0.079018800
0.247628470 0.498172980 0.079178820
0.998024330 0.747823940 0.078963450
0.747970640 0.248349530 0.079001080
0.747726500 0.998493470 0.078980630
0.497087100 0.248651830 0.079036850
0.997849550 0.998544880 0.078905670
0.330633100 0.331469270 0.157038860
0.081529580 0.581301730 0.156890240
0.082611470 0.332041110 0.157925160
0.831254000 0.581065900 0.156659830
0.581610670 0.081439800 0.156585350
0.581599190 0.831272610 0.156599340
0.331553640 0.080852320 0.156674210
0.831475610 0.831599580 0.156397180
0.581563500 0.580821690 0.156760020
0.581993570 0.330651300 0.156326920
0.331702030 0.581533000 0.156511000
0.831877070 0.330955210 0.156533390
0.331210350 0.831280630 0.156624660
0.081260000 0.081494450 0.156518280
0.080865770 0.831901150 0.156286630
0.831481770 0.081342520 0.156735480
0.416997090 0.413307050 0.233784610
0.416403100 0.162124480 0.235480640
0.164064430 0.415458150 0.237433740
0.665850930 0.163369040 0.235983490
0.165054900 0.666900270 0.234689130
0.914962220 0.914282640 0.235673980
0.913032030 0.665648060 0.235066870
0.665239160 0.913845370 0.235579030
0.165522840 0.162247230 0.235626210
0.913668910 0.413967110 0.235635700
0.915130170 0.163761360 0.235670830
0.665830940 0.413870790 0.235798600
0.415455780 0.913221710 0.235610630
0.415795600 0.664158540 0.236271140
0.165401330 0.913808770 0.235563730
0.664724630 0.663883380 0.235692420
0.501014750 0.368742170 0.324552580
0.418301500 0.528434640 0.316093960
0.255333630 0.455537810 0.322257950
0.094179420 0.561825800 0.320698820
0.405562850 0.448406660 0.324627830
0.162811300 0.463060830 0.316710110
0.557742850 0.450501000 0.399226220
0.304522940 0.574915840 0.410844940
0.434368430 0.442778870 0.410188480
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)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 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 13.205631 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 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)
0.66420930 0.66527805 0.99993719
0.41442396 0.91503570 0.99987653
0.41439106 0.66527310 0.99997625
0.16433160 0.91523247 0.99979301
0.91441847 0.41505310 0.00003452
0.91430672 0.16518364 0.99985640
0.66442253 0.41509789 0.99982874
0.16425775 0.16527689 0.00001539
0.91425802 0.91532266 0.99988968
0.91422385 0.66526708 0.99998893
0.66434395 0.91517250 0.99985094
0.16435628 0.66526012 0.00001771
0.66452570 0.16506774 0.99986939
0.41443427 0.41513616 0.00000835
0.41441957 0.16507169 0.00001005
0.16431851 0.41514069 0.99993771
0.74784593 0.74814275 0.07899102
0.74793686 0.49835722 0.07894075
0.49782214 0.74831240 0.07916496
0.99831152 0.49804899 0.07933992
0.49763759 0.99834898 0.07897591
0.24753300 0.24888243 0.07937645
0.24788079 0.99853698 0.07887331
0.99847392 0.24894273 0.07935073
0.49771288 0.49843136 0.07896406
0.24788837 0.74832959 0.07901880
0.24762847 0.49817298 0.07917882
0.99802433 0.74782394 0.07896345
0.74797064 0.24834953 0.07900108
0.74772650 0.99849347 0.07898063
0.49708710 0.24865183 0.07903685
0.99784955 0.99854488 0.07890567
0.33063310 0.33146927 0.15703886
0.08152958 0.58130173 0.15689024
0.08261147 0.33204111 0.15792516
0.83125400 0.58106590 0.15665983
0.58161067 0.08143980 0.15658535
0.58159919 0.83127261 0.15659934
0.33155364 0.08085232 0.15667421
0.83147561 0.83159958 0.15639718
0.58156350 0.58082169 0.15676002
0.58199357 0.33065130 0.15632692
0.33170203 0.58153300 0.15651100
0.83187707 0.33095521 0.15653339
0.33121035 0.83128063 0.15662466
0.08126000 0.08149445 0.15651828
0.08086577 0.83190115 0.15628663
0.83148177 0.08134252 0.15673548
0.41699709 0.41330705 0.23378461
0.41640310 0.16212448 0.23548064
0.16406443 0.41545815 0.23743374
0.66585093 0.16336904 0.23598349
0.16505490 0.66690027 0.23468913
0.91496222 0.91428264 0.23567398
0.91303203 0.66564806 0.23506687
0.66523916 0.91384537 0.23557903
0.16552284 0.16224723 0.23562621
0.91366891 0.41396711 0.23563570
0.91513017 0.16376136 0.23567083
0.66583094 0.41387079 0.23579860
0.41545578 0.91322171 0.23561063
0.41579560 0.66415854 0.23627114
0.16540133 0.91380877 0.23556373
0.66472463 0.66388338 0.23569242
0.50101475 0.36874217 0.32455258
0.41830150 0.52843464 0.31609396
0.25533363 0.45553781 0.32225795
0.09417942 0.56182580 0.32069882
0.40556285 0.44840666 0.32462783
0.16281130 0.46306083 0.31671011
0.55774285 0.45050100 0.39922622
0.30452294 0.57491584 0.41084494
0.43436843 0.44277887 0.41018848
position of ions in cartesian coordinates (Angst):
11.05195726 6.38769168 29.05058595
9.66713123 8.78574895 29.04882363
8.28222006 6.38764415 29.05172074
6.89547312 8.78763824 29.04639717
12.43889179 3.98514761 0.00100289
11.05251404 1.58601680 29.04823880
9.66746018 3.98557767 29.04743521
2.73731332 1.58691214 0.00044712
15.21033204 8.78850420 29.04920567
13.82378267 6.38758635 29.05208912
12.43872742 8.78706244 29.04808018
5.51003759 6.38751952 0.00051452
8.28257446 1.58490398 29.04861619
6.89607758 3.98594512 0.00024259
5.50969479 1.58494191 0.00029198
4.12309436 3.98598861 29.05060106
12.43858448 7.18332015 2.29487956
11.05491909 4.78499519 2.29341909
9.66753625 7.18494905 2.29993293
13.82908916 4.78203571 2.30501594
11.05155537 9.58568447 2.29444058
4.12404076 2.38965381 2.30607723
8.28356896 9.58748956 2.29145980
12.44998165 2.39023278 2.30533000
8.28112192 4.78570705 2.29409630
6.89664092 7.18511410 2.29568663
5.50702885 4.78322620 2.30033560
15.21051998 7.18025908 2.29407858
9.66938855 2.38453715 2.29517182
13.82506699 9.58707180 2.29457770
6.88954370 2.38743970 2.29621103
16.59844113 9.58756541 2.29239993
5.50317922 3.18261439 4.56235746
4.12632717 5.58138995 4.55803969
2.75655827 3.18810494 4.58810661
12.43713926 5.57912562 4.55134573
6.89971656 0.78194724 4.54918190
11.05624975 7.98149456 4.54958835
4.12410270 0.77630653 4.55176350
13.82841708 7.98463397 4.54371511
9.66749198 5.57678083 4.55425649
8.28545315 3.17476062 4.54167389
6.90124605 5.58361050 4.54702186
11.05757115 3.17767863 4.54767234
8.28025827 7.98157156 4.55032395
1.35268185 0.78247196 4.54723336
5.50815286 7.98752951 4.54050337
9.66947310 0.78101320 4.55354354
6.91435173 3.96838285 6.79200651
5.51534828 1.55664416 6.84128027
4.12203723 3.98903672 6.89802254
8.28785049 1.56859385 6.85588928
5.52687521 6.40326748 6.81828500
15.21237413 8.77851841 6.84689727
13.81268102 6.39124434 6.82925926
12.44129565 8.77431995 6.84413874
2.73454447 1.55782275 6.84550943
12.42456136 3.97472044 6.84578514
11.05375921 1.57236072 6.84680575
9.67627272 3.97379562 6.85051778
9.66851515 8.76833186 6.84505680
8.29161355 6.37694266 6.86424620
6.89944090 8.77396853 6.84369424
11.04993938 6.37430070 6.84743299
7.59880392 3.54049151 9.42903486
7.56701760 5.07378464 9.18329156
5.35610927 4.37386305 9.36237032
4.15861084 5.39439109 9.31707384
6.98215438 4.30539305 9.43122105
4.37202696 4.44609560 9.20119220
8.68096864 4.32550193 11.59848412
6.56323231 5.52007559 11.93603594
7.27032158 4.25135761 11.91696420
--------------------------------------------------------------------------------------------------------
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 4705 (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 : 9000
total energy-change (2. order) : 0.4220558E+04 (-0.2538281E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.748316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174928
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401449.63889472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63506619
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00305788
eigenvalues EBANDS = 2464.23076679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.55810510 eV
energy without entropy = 4220.56116298 energy(sigma->0) = 4220.55912439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4324999E+04 (-0.3929632E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.748316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174928
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401449.63889472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63506619
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00290270
eigenvalues EBANDS = -1860.76881016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.44131666 eV
energy without entropy = -104.43841397 energy(sigma->0) = -104.44034910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3227360E+03 (-0.3015460E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.748316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174928
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401449.63889472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63506619
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01159936
eigenvalues EBANDS = -2183.51929163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.17729608 eV
energy without entropy = -427.18889543 energy(sigma->0) = -427.18116253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8560702E+01 (-0.8463364E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.748316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174928
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401449.63889472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63506619
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01345278
eigenvalues EBANDS = -2192.08184731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.73799834 eV
energy without entropy = -435.75145111 energy(sigma->0) = -435.74248259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2754813E+00 (-0.2748184E+00)
number of electron 674.0000008 magnetization 69.8784418
augmentation part 188.3778369 magnetization 53.6130101
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.748316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99646E+01 rms(broyden)= 0.99642E+01
rms(prec ) = 0.10039E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174928
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401449.63889472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63506619
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01353992
eigenvalues EBANDS = -2192.35741574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.01347962 eV
energy without entropy = -436.02701954 energy(sigma->0) = -436.01799293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.4885234E+02 (-0.1101373E+02)
number of electron 674.0000008 magnetization 66.9760377
augmentation part 199.2451780 magnetization 49.8321427
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.698378 electrons x Angstroem
Tr[quadrupol] -14403.095905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014269 eV
added-field ion interaction 33.222138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71073E+01 rms(broyden)= 0.71067E+01
rms(prec ) = 0.75228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.86009516
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400601.81255869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30259290
PAW double counting = 52085.44457553 -50377.35641434
entropy T*S EENTRO = 0.01290544
eigenvalues EBANDS = -2939.45288544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.16113771 eV
energy without entropy = -387.17404314 energy(sigma->0) = -387.16543952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10951
total energy-change (2. order) :-0.3322279E+03 (-0.3503159E+02)
number of electron 674.0000008 magnetization 65.3168155
augmentation part 183.4469492 magnetization 47.7929757
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -5.618973 electrons x Angstroem
Tr[quadrupol] -14416.285488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.923671 eV
added-field ion interaction -217.002151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13801E+02 rms(broyden)= 0.13800E+02
rms(prec ) = 0.18228E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
1.1206 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1135.72640377
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401453.98713975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.25954736
PAW double counting = 56319.77884001 -54647.61310230
entropy T*S EENTRO = -0.00577337
eigenvalues EBANDS = -2123.38833636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -719.38900890 eV
energy without entropy = -719.38323553 energy(sigma->0) = -719.38708444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.2154556E+03 (-0.1136546E+02)
number of electron 674.0000008 magnetization 62.6448091
augmentation part 196.7376628 magnetization 50.3435836
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 3.108323 electrons x Angstroem
Tr[quadrupol] -14419.250341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.282654 eV
added-field ion interaction 120.042013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90925E+01 rms(broyden)= 0.90922E+01
rms(prec ) = 0.10524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
1.4529 0.3542 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1473.41158411
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401126.00597608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90331827
PAW double counting = 58381.75901803 -56734.98509308
entropy T*S EENTRO = -0.02347884
eigenvalues EBANDS = -2548.83335072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.93342658 eV
energy without entropy = -503.90994773 energy(sigma->0) = -503.92560030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.1026327E+03 (-0.6816470E+01)
number of electron 674.0000008 magnetization 60.4937892
augmentation part 201.7059551 magnetization 47.6567783
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.486828 electrons x Angstroem
Tr[quadrupol] -14396.113340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006934 eV
added-field ion interaction 21.706106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50659E+01 rms(broyden)= 0.50658E+01
rms(prec ) = 0.63553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
1.7443 0.5607 0.4202 0.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.35139784
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400491.80099118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.21673612
PAW double counting = 60988.44411344 -59369.65474994
entropy T*S EENTRO = 0.01717664
eigenvalues EBANDS = -2958.71497974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.30074508 eV
energy without entropy = -401.31792172 energy(sigma->0) = -401.30647063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.5718493E+01 (-0.4084455E+01)
number of electron 674.0000008 magnetization 58.9018431
augmentation part 200.4123197 magnetization 44.0581237
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.568239 electrons x Angstroem
Tr[quadrupol] -14411.678507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.071949 eV
added-field ion interaction -69.922739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45816E+01 rms(broyden)= 0.45810E+01
rms(prec ) = 0.64618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
1.8986 0.6875 0.3683 0.3683 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.65753721
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400945.55580213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.72240095
PAW double counting = 61388.89246505 -59762.75793869
entropy T*S EENTRO = -0.02852863
eigenvalues EBANDS = -2415.35293791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.58225240 eV
energy without entropy = -395.55372378 energy(sigma->0) = -395.57274286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) : 0.2797192E+01 (-0.2430584E+01)
number of electron 674.0000008 magnetization 56.6725958
augmentation part 200.1069168 magnetization 40.7155200
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.275636 electrons x Angstroem
Tr[quadrupol] -14424.993364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002223 eV
added-field ion interaction 11.467315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47878E+01 rms(broyden)= 0.47873E+01
rms(prec ) = 0.63538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6993
2.2627 0.7832 0.4158 0.4158 0.1354 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.11731821
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401190.92956081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52600562
PAW double counting = 61804.38104823 -60179.00528632
entropy T*S EENTRO = -0.00645395
eigenvalues EBANDS = -2250.70868271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.78505997 eV
energy without entropy = -392.77860603 energy(sigma->0) = -392.78290866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) : 0.1434242E+02 (-0.7958043E+00)
number of electron 674.0000008 magnetization 56.0156352
augmentation part 200.3261958 magnetization 41.4042241
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.742197 electrons x Angstroem
Tr[quadrupol] -14419.019221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016115 eV
added-field ion interaction 33.092166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30353E+01 rms(broyden)= 0.30351E+01
rms(prec ) = 0.37533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
2.0106 0.7300 0.7300 0.3540 0.3540 0.1331 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.72827645
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401068.99774176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71821612
PAW double counting = 62744.39989524 -61129.96103416
entropy T*S EENTRO = 0.00624466
eigenvalues EBANDS = -2367.17704942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.44264114 eV
energy without entropy = -378.44888579 energy(sigma->0) = -378.44472269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) : 0.2864387E+01 (-0.2626254E+00)
number of electron 674.0000008 magnetization 55.3879595
augmentation part 200.8728198 magnetization 39.4045308
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.760092 electrons x Angstroem
Tr[quadrupol] -14415.163844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016902 eV
added-field ion interaction 24.818755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25538E+01 rms(broyden)= 0.25538E+01
rms(prec ) = 0.33525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5940
2.0232 0.6489 0.6489 0.3947 0.3947 0.3194 0.1340 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.45407874
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400977.95685261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49934269
PAW double counting = 62208.21617163 -60589.13208020
entropy T*S EENTRO = -0.00061599
eigenvalues EBANDS = -2452.49885012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.57825412 eV
energy without entropy = -375.57763813 energy(sigma->0) = -375.57804879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) : 0.1031091E+01 (-0.1317298E+00)
number of electron 674.0000008 magnetization 54.3368590
augmentation part 200.9864197 magnetization 38.7688090
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.717861 electrons x Angstroem
Tr[quadrupol] -14412.146388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015076 eV
added-field ion interaction 19.156152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17015E+01 rms(broyden)= 0.17014E+01
rms(prec ) = 0.20817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5671
2.0658 0.5826 0.5826 0.5575 0.3753 0.3753 0.1335 0.2159 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.79330147
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400919.73844711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.37274217
PAW double counting = 62199.02491823 -60579.83388703
entropy T*S EENTRO = -0.01237880
eigenvalues EBANDS = -2501.99396386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.54716319 eV
energy without entropy = -374.53478439 energy(sigma->0) = -374.54303693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10353
total energy-change (2. order) :-0.1599212E+01 (-0.8938986E-01)
number of electron 674.0000008 magnetization 52.3322909
augmentation part 201.0019006 magnetization 36.4468567
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.683688 electrons x Angstroem
Tr[quadrupol] -14409.310483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013675 eV
added-field ion interaction 20.284103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10890E+01 rms(broyden)= 0.10889E+01
rms(prec ) = 0.11184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6079
2.0728 0.6785 0.6785 0.7043 0.7043 0.3537 0.3537 0.1336 0.2126 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.92265326
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400866.89223077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.67376093
PAW double counting = 62350.82352188 -60733.12487898
entropy T*S EENTRO = -0.00846586
eigenvalues EBANDS = -2553.38128722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.14637502 eV
energy without entropy = -376.13790915 energy(sigma->0) = -376.14355306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.6077904E+01 (-0.1226437E+00)
number of electron 674.0000008 magnetization 50.0443325
augmentation part 200.8825397 magnetization 34.9727852
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.638985 electrons x Angstroem
Tr[quadrupol] -14408.662864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011945 eV
added-field ion interaction 17.051335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14884E+01 rms(broyden)= 0.14884E+01
rms(prec ) = 0.17723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
1.9290 0.9371 0.9371 0.7906 0.7906 0.3480 0.3480 0.3826 0.1336 0.2099
0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.69161533
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400873.82971185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.31055580
PAW double counting = 62364.33221090 -60746.29065149
entropy T*S EENTRO = -0.01834108
eigenvalues EBANDS = -2546.26050834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.22427899 eV
energy without entropy = -382.20593791 energy(sigma->0) = -382.21816530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10977
total energy-change (2. order) :-0.3797230E+01 (-0.1330600E+00)
number of electron 674.0000008 magnetization 47.6138021
augmentation part 200.5657479 magnetization 32.3003007
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.459420 electrons x Angstroem
Tr[quadrupol] -14410.461110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006175 eV
added-field ion interaction 12.259646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13053E+01 rms(broyden)= 0.13053E+01
rms(prec ) = 0.16382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
1.6929 1.6929 0.7444 0.7444 0.7708 0.7708 0.3531 0.3531 0.1336 0.2409
0.2041 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.90569654
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400934.86871618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25663631
PAW double counting = 62217.76174116 -60597.10153244
entropy T*S EENTRO = -0.01320359
eigenvalues EBANDS = -2484.80268281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.02150926 eV
energy without entropy = -386.00830567 energy(sigma->0) = -386.01710806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.3938242E+01 (-0.1278802E+00)
number of electron 674.0000008 magnetization 45.0064078
augmentation part 200.3092622 magnetization 29.9756893
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.317897 electrons x Angstroem
Tr[quadrupol] -14412.419375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002956 eV
added-field ion interaction 8.483096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10308E+01 rms(broyden)= 0.10308E+01
rms(prec ) = 0.13144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
1.9453 1.9453 0.7147 0.7147 0.8412 0.8412 0.3571 0.3571 0.3522 0.1336
0.2235 0.2079 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.13236519
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400991.35632991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.53289693
PAW double counting = 62168.85982485 -60546.81024765
entropy T*S EENTRO = -0.01313869
eigenvalues EBANDS = -2427.14567347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.95975100 eV
energy without entropy = -389.94661231 energy(sigma->0) = -389.95537144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11185
total energy-change (2. order) :-0.4074186E+01 (-0.1137207E+00)
number of electron 674.0000008 magnetization 42.2604914
augmentation part 200.2379480 magnetization 28.0720237
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.248354 electrons x Angstroem
Tr[quadrupol] -14413.469318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001804 eV
added-field ion interaction 5.886333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88280E+00 rms(broyden)= 0.88279E+00
rms(prec ) = 0.11304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
2.0732 2.0732 0.9610 0.7436 0.7436 0.7986 0.5099 0.3599 0.3599 0.3182
0.1336 0.2224 0.2037 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.53675375
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401015.53352764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.66006934
PAW double counting = 62159.92437748 -60537.77575617
entropy T*S EENTRO = -0.01359862
eigenvalues EBANDS = -2401.67280700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.03393711 eV
energy without entropy = -394.02033849 energy(sigma->0) = -394.02940424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.3162259E+01 (-0.9126449E-01)
number of electron 674.0000008 magnetization 38.9713455
augmentation part 200.3361909 magnetization 25.9055277
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.275001 electrons x Angstroem
Tr[quadrupol] -14413.862328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002212 eV
added-field ion interaction 12.261412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88244E+00 rms(broyden)= 0.88244E+00
rms(prec ) = 0.11073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6998
2.1826 2.1826 0.7953 0.7953 0.9264 0.9264 0.4777 0.4777 0.3551 0.3551
0.1336 0.2866 0.2156 0.2071 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.91142448
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401011.82584129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.46588701
PAW double counting = 62149.79857419 -60528.30333614
entropy T*S EENTRO = -0.01350113
eigenvalues EBANDS = -2412.06995460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.19619574 eV
energy without entropy = -397.18269461 energy(sigma->0) = -397.19169537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.2966207E+01 (-0.1053780E+00)
number of electron 674.0000008 magnetization 35.5016576
augmentation part 200.4605407 magnetization 23.6024712
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.261203 electrons x Angstroem
Tr[quadrupol] -14414.221505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001996 eV
added-field ion interaction 12.425512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93452E+00 rms(broyden)= 0.93451E+00
rms(prec ) = 0.11819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
2.6772 2.1033 0.9765 0.9765 0.8225 0.8225 0.6043 0.6043 0.3553 0.3553
0.3436 0.1336 0.1808 0.2383 0.2028 0.2187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.07574148
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401007.87004778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.53267639
PAW double counting = 62106.43980903 -60485.34935330
entropy T*S EENTRO = -0.01128869
eigenvalues EBANDS = -2416.82049180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.16240292 eV
energy without entropy = -400.15111423 energy(sigma->0) = -400.15864002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11815
total energy-change (2. order) :-0.2587173E+01 (-0.1055535E+00)
number of electron 674.0000008 magnetization 31.5285263
augmentation part 200.4085877 magnetization 20.9562433
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.199392 electrons x Angstroem
Tr[quadrupol] -14415.180800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001163 eV
added-field ion interaction 10.080086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93959E+00 rms(broyden)= 0.93958E+00
rms(prec ) = 0.11906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7839
3.3610 2.2325 1.2375 1.2375 0.7428 0.7428 0.6954 0.6954 0.4412 0.3569
0.3569 0.1336 0.2899 0.2242 0.1804 0.2026 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.73114847
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401022.90789390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.87254206
PAW double counting = 62040.77523437 -60419.48438887
entropy T*S EENTRO = -0.01875824
eigenvalues EBANDS = -2400.55801149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.74957585 eV
energy without entropy = -402.73081762 energy(sigma->0) = -402.74332311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12077
total energy-change (2. order) :-0.2570910E+01 (-0.1154151E+00)
number of electron 674.0000008 magnetization 28.9409275
augmentation part 200.2109930 magnetization 20.2227456
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.053916 electrons x Angstroem
Tr[quadrupol] -14416.832071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 2.403956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89254E+00 rms(broyden)= 0.89254E+00
rms(prec ) = 0.11317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7995
3.7099 2.3207 1.3819 1.3819 0.7369 0.7369 0.7111 0.7111 0.4961 0.3570
0.3570 0.1336 0.2985 0.2637 0.2115 0.2115 0.1811 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.05609656
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401060.80166816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.12216187
PAW double counting = 61938.84080848 -60316.75181050
entropy T*S EENTRO = -0.02976802
eigenvalues EBANDS = -2356.59685751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.32048555 eV
energy without entropy = -405.29071752 energy(sigma->0) = -405.31056287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11343
total energy-change (2. order) :-0.1340423E+01 (-0.3967073E-01)
number of electron 674.0000008 magnetization 28.2382478
augmentation part 200.1023961 magnetization 20.8474461
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.066077 electrons x Angstroem
Tr[quadrupol] -14418.374252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -2.946170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81953E+00 rms(broyden)= 0.81953E+00
rms(prec ) = 0.10248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
3.6912 2.3111 1.3718 1.3718 0.7385 0.7385 0.7084 0.7084 0.5029 0.3569
0.3569 0.1336 0.3080 0.2742 0.2174 0.2070 0.1809 0.1916 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70592809
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401088.71602564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.02459870
PAW double counting = 61879.67264795 -60257.27679947
entropy T*S EENTRO = -0.02621043
eigenvalues EBANDS = -2323.88559960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.66090867 eV
energy without entropy = -406.63469824 energy(sigma->0) = -406.65217186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.2021338E+00 (-0.4818420E-02)
number of electron 674.0000008 magnetization 27.3104702
augmentation part 200.0872788 magnetization 20.2431735
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.096977 electrons x Angstroem
Tr[quadrupol] -14418.778022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction -4.323910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79482E+00 rms(broyden)= 0.79482E+00
rms(prec ) = 0.99107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
3.6993 2.3117 1.3715 1.3715 0.7375 0.7375 0.7089 0.7089 0.4994 0.3569
0.3569 0.3068 0.1336 0.2733 0.2178 0.2066 0.1809 0.1916 0.1526 0.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32804023
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401094.80321291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.86454751
PAW double counting = 61865.46602560 -60243.03499309
entropy T*S EENTRO = -0.02366807
eigenvalues EBANDS = -2316.50033345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.86304245 eV
energy without entropy = -406.83937437 energy(sigma->0) = -406.85515309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10847
total energy-change (2. order) :-0.4507385E+00 (-0.4714228E-02)
number of electron 674.0000008 magnetization 24.9328405
augmentation part 200.0744007 magnetization 18.2800708
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.132492 electrons x Angstroem
Tr[quadrupol] -14419.224705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000514 eV
added-field ion interaction -5.907411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77959E+00 rms(broyden)= 0.77959E+00
rms(prec ) = 0.96780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7776
3.8908 2.2906 1.3548 1.3548 0.7846 0.7846 0.7431 0.7431 0.7087 0.7087
0.5139 0.3567 0.3567 0.3330 0.1336 0.2820 0.2190 0.2070 0.1805 0.1958
0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.74430049
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401100.52307954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.47263468
PAW double counting = 61847.94294980 -60225.48467611
entropy T*S EENTRO = -0.02073347
eigenvalues EBANDS = -2309.28572858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.31378099 eV
energy without entropy = -407.29304753 energy(sigma->0) = -407.30686984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12522
total energy-change (2. order) :-0.1178465E+01 (-0.1774799E-01)
number of electron 674.0000008 magnetization 19.7757170
augmentation part 200.0561057 magnetization 14.1727312
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.209081 electrons x Angstroem
Tr[quadrupol] -14420.224341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001279 eV
added-field ion interaction -9.322235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75679E+00 rms(broyden)= 0.75679E+00
rms(prec ) = 0.92861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8416
4.4504 2.2678 1.5235 1.5235 1.2756 1.2756 0.7613 0.7613 0.7051 0.7051
0.5688 0.3565 0.3565 0.3539 0.1336 0.2854 0.2341 0.2234 0.2041 0.1919
0.1804 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.32871187
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401111.73804118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42514504
PAW double counting = 61810.09486436 -60187.62097942
entropy T*S EENTRO = -0.01559002
eigenvalues EBANDS = -2294.80690844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49224605 eV
energy without entropy = -408.47665603 energy(sigma->0) = -408.48704938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14111
total energy-change (2. order) :-0.1907734E+01 (-0.5111327E-01)
number of electron 674.0000008 magnetization 14.6487549
augmentation part 200.0376307 magnetization 11.1020134
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.347559 electrons x Angstroem
Tr[quadrupol] -14422.067027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003534 eV
added-field ion interaction -13.422556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69664E+00 rms(broyden)= 0.69663E+00
rms(prec ) = 0.84223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
5.3655 2.2532 2.1643 2.1643 1.2142 1.2142 0.7575 0.7575 0.7187 0.7187
0.5813 0.3564 0.3564 0.3876 0.3876 0.1336 0.2895 0.2564 0.2201 0.2051
0.1808 0.1917 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.22613594
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401128.17426359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72561230
PAW double counting = 61735.80061317 -60113.29873584
entropy T*S EENTRO = -0.00863346
eigenvalues EBANDS = -2274.51125996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.39997971 eV
energy without entropy = -410.39134625 energy(sigma->0) = -410.39710189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13666
total energy-change (2. order) :-0.1711730E+01 (-0.3033416E-01)
number of electron 674.0000008 magnetization 8.7395212
augmentation part 200.0094720 magnetization 6.6110341
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.486212 electrons x Angstroem
Tr[quadrupol] -14423.995189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006916 eV
added-field ion interaction -17.326614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59727E+00 rms(broyden)= 0.59726E+00
rms(prec ) = 0.72513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
9.1345 2.2609 2.2609 2.0960 1.1191 1.1191 0.7560 0.7560 0.7496 0.7213
0.7213 0.6008 0.3565 0.3565 0.4420 0.3527 0.1336 0.2872 0.2447 0.2205
0.2050 0.1807 0.1916 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.31869532
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401144.75189914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10910227
PAW double counting = 61682.04832386 -60059.53593040
entropy T*S EENTRO = 0.01293526
eigenvalues EBANDS = -2254.15348827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11170937 eV
energy without entropy = -412.12464463 energy(sigma->0) = -412.11602112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13861
total energy-change (2. order) :-0.1640604E+01 (-0.3207629E-01)
number of electron 674.0000008 magnetization 7.0452529
augmentation part 199.9809376 magnetization 5.7665859
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.619692 electrons x Angstroem
Tr[quadrupol] -14426.699611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011235 eV
added-field ion interaction -18.385440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44456E+00 rms(broyden)= 0.44454E+00
rms(prec ) = 0.48946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
12.2387 2.1624 2.1624 2.0239 1.1687 1.1687 0.7580 0.7580 0.8755 0.7707
0.7707 0.5600 0.5600 0.3565 0.3565 0.3740 0.1336 0.2891 0.2782 0.2413
0.2205 0.2050 0.1807 0.1916 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.25555083
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401171.02134045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55737165
PAW double counting = 61639.70411792 -60017.20481513
entropy T*S EENTRO = 0.00815208
eigenvalues EBANDS = -2226.89190225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75231362 eV
energy without entropy = -413.76046570 energy(sigma->0) = -413.75503098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12369
total energy-change (2. order) :-0.5852302E+00 (-0.1152312E-01)
number of electron 674.0000008 magnetization 5.3985274
augmentation part 200.0010315 magnetization 4.4241038
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.625902 electrons x Angstroem
Tr[quadrupol] -14427.394018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011461 eV
added-field ion interaction -16.702212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42583E+00 rms(broyden)= 0.42582E+00
rms(prec ) = 0.46333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
14.6826 2.1113 2.1113 1.9900 1.2733 1.2733 0.7591 0.7591 0.8668 0.8668
0.6739 0.6491 0.6491 0.3565 0.3565 0.3827 0.3323 0.1336 0.2866 0.2465
0.2204 0.2050 0.1914 0.1808 0.1708 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.93855216
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401175.18129045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02914372
PAW double counting = 61626.47249474 -60003.97393795
entropy T*S EENTRO = 0.00535021
eigenvalues EBANDS = -2224.46840805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33754387 eV
energy without entropy = -414.34289408 energy(sigma->0) = -414.33932727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11881
total energy-change (2. order) :-0.2708224E+00 (-0.8607907E-02)
number of electron 674.0000008 magnetization 3.4194187
augmentation part 200.0312317 magnetization 2.7359962
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.630958 electrons x Angstroem
Tr[quadrupol] -14427.849492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011647 eV
added-field ion interaction -14.954606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36760E+00 rms(broyden)= 0.36759E+00
rms(prec ) = 0.42764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
16.6123 2.0730 2.0730 1.9687 1.4111 1.4111 1.0033 1.0033 0.7581 0.7581
0.6599 0.6599 0.5960 0.4915 0.3565 0.3565 0.3899 0.1336 0.3017 0.2884
0.2433 0.2205 0.2050 0.1807 0.1916 0.1716 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.68597230
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401173.42477082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75656241
PAW double counting = 61615.50780003 -59993.05804696
entropy T*S EENTRO = 0.00782080
eigenvalues EBANDS = -2227.92425572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60836622 eV
energy without entropy = -414.61618703 energy(sigma->0) = -414.61097316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.2457069E+00 (-0.6178045E-02)
number of electron 674.0000008 magnetization 2.4278739
augmentation part 200.0466718 magnetization 2.1023652
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.680169 electrons x Angstroem
Tr[quadrupol] -14428.211647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013534 eV
added-field ion interaction -16.120983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33350E+00 rms(broyden)= 0.33349E+00
rms(prec ) = 0.38592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
18.2957 2.0074 2.0074 1.8754 1.6034 1.6034 1.1884 1.1884 0.7570 0.7570
0.7014 0.7014 0.6275 0.5510 0.3565 0.3565 0.4113 0.3541 0.1336 0.2885
0.2741 0.2407 0.2205 0.2050 0.1807 0.1916 0.1714 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.51770821
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401168.55267244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41361791
PAW double counting = 61616.78009096 -59994.46836999
entropy T*S EENTRO = 0.00446638
eigenvalues EBANDS = -2231.38946591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85407315 eV
energy without entropy = -414.85853953 energy(sigma->0) = -414.85556194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.5385071E+00 (-0.5591051E-02)
number of electron 674.0000008 magnetization 2.7538175
augmentation part 200.0374442 magnetization 2.6110166
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.701153 electrons x Angstroem
Tr[quadrupol] -14428.151864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014382 eV
added-field ion interaction -16.618327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26489E+00 rms(broyden)= 0.26489E+00
rms(prec ) = 0.30288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
19.6328 2.2603 2.2603 1.7312 1.7312 1.5274 1.2817 1.2817 0.7571 0.7571
0.7327 0.7327 0.6822 0.5234 0.5234 0.3565 0.3565 0.3790 0.1336 0.3157
0.2854 0.2534 0.2369 0.2205 0.2050 0.1917 0.1807 0.1714 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.01951572
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401158.59446022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73384452
PAW double counting = 61653.23809838 -60031.24145611
entropy T*S EENTRO = 0.00614637
eigenvalues EBANDS = -2240.39482070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39258028 eV
energy without entropy = -415.39872666 energy(sigma->0) = -415.39462907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11042
total energy-change (2. order) :-0.8663450E+00 (-0.4057887E-02)
number of electron 674.0000008 magnetization 2.8268252
augmentation part 200.0405570 magnetization 2.5917565
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.657326 electrons x Angstroem
Tr[quadrupol] -14427.410565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012641 eV
added-field ion interaction -15.579570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21595E+00 rms(broyden)= 0.21595E+00
rms(prec ) = 0.24864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
20.4780 2.2448 2.2448 1.9364 1.9364 1.2841 1.2841 1.3352 0.7575 0.7575
0.7823 0.7823 0.6612 0.5676 0.5676 0.3565 0.3565 0.3857 0.3632 0.1336
0.2893 0.2893 0.2454 0.2205 0.2050 0.2255 0.1917 0.1807 0.1713 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.06001442
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401138.87660154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74352370
PAW double counting = 61695.91435030 -60074.20759279
entropy T*S EENTRO = 0.00378382
eigenvalues EBANDS = -2260.73695492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25892527 eV
energy without entropy = -416.26270909 energy(sigma->0) = -416.26018654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) :-0.3242864E+00 (-0.1314125E-02)
number of electron 674.0000008 magnetization 2.6652193
augmentation part 200.0608029 magnetization 2.4117036
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.611882 electrons x Angstroem
Tr[quadrupol] -14426.764530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010953 eV
added-field ion interaction -14.502481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20230E+00 rms(broyden)= 0.20229E+00
rms(prec ) = 0.23745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
21.0927 2.1324 2.1324 2.0441 2.0441 1.3333 1.3333 1.3217 0.7577 0.7577
0.8273 0.8273 0.6048 0.6048 0.6193 0.3565 0.3565 0.4294 0.3830 0.1336
0.3059 0.2888 0.2504 0.2345 0.2205 0.2050 0.1807 0.1915 0.1902 0.1713
0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.13879169
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401120.48032149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32071877
PAW double counting = 61713.64068972 -60092.07833325
entropy T*S EENTRO = 0.00428077
eigenvalues EBANDS = -2279.96958964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58321170 eV
energy without entropy = -416.58749247 energy(sigma->0) = -416.58463862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.8513685E-01 (-0.7404467E-03)
number of electron 674.0000008 magnetization 2.1504831
augmentation part 200.0811924 magnetization 1.9145541
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.572733 electrons x Angstroem
Tr[quadrupol] -14425.529049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009596 eV
added-field ion interaction -28.953973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17249E+00 rms(broyden)= 0.17249E+00
rms(prec ) = 0.20727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
21.8740 2.2417 2.2417 1.7865 1.7865 1.5216 1.5216 1.3965 0.7575 0.7575
0.8744 0.8744 0.6561 0.6561 0.5463 0.5463 0.3565 0.3565 0.3968 0.3509
0.1336 0.3002 0.2835 0.2492 0.2357 0.2205 0.2050 0.1917 0.1807 0.1716
0.1640 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.68865563
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401102.65097262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13690783
PAW double counting = 61722.65397608 -60101.17374532
entropy T*S EENTRO = 0.00324025
eigenvalues EBANDS = -2283.16696212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66834855 eV
energy without entropy = -416.67158879 energy(sigma->0) = -416.66942863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) :-0.4611655E-01 (-0.6494227E-03)
number of electron 674.0000008 magnetization 1.5684432
augmentation part 200.1048507 magnetization 1.4224216
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.525258 electrons x Angstroem
Tr[quadrupol] -14424.647454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008071 eV
added-field ion interaction -32.822631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15083E+00 rms(broyden)= 0.15083E+00
rms(prec ) = 0.18817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
22.4375 2.3875 2.3875 1.6461 1.6461 1.6115 1.6115 1.4926 0.8977 0.8977
0.7571 0.7571 0.6897 0.6897 0.5526 0.4925 0.4925 0.3565 0.3565 0.3646
0.3646 0.1336 0.2914 0.2914 0.2461 0.2205 0.2319 0.2050 0.1917 0.1807
0.1715 0.1643 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.82152324
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401082.60328718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97672125
PAW double counting = 61726.36281979 -60104.93699222
entropy T*S EENTRO = 0.00302359
eigenvalues EBANDS = -2299.17882531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71446509 eV
energy without entropy = -416.71748868 energy(sigma->0) = -416.71547296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) :-0.2228120E-01 (-0.5894990E-03)
number of electron 674.0000008 magnetization 1.3881936
augmentation part 200.1260027 magnetization 1.3404792
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.494090 electrons x Angstroem
Tr[quadrupol] -14424.000419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007142 eV
added-field ion interaction -32.349164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12691E+00 rms(broyden)= 0.12691E+00
rms(prec ) = 0.15861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
22.5273 2.4576 2.4576 1.6490 1.6490 1.6021 1.6021 1.5636 0.9579 0.9579
0.7567 0.7567 0.7276 0.7276 0.6063 0.5801 0.5801 0.3565 0.3565 0.4515
0.3798 0.1336 0.3172 0.2870 0.2803 0.2451 0.2335 0.2205 0.2050 0.1917
0.1807 0.1714 0.1641 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.29591959
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401064.20680525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85021887
PAW double counting = 61725.95839967 -60104.55517104
entropy T*S EENTRO = 0.00262248
eigenvalues EBANDS = -2317.92248235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73674629 eV
energy without entropy = -416.73936877 energy(sigma->0) = -416.73762045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11197
total energy-change (2. order) :-0.9640813E-01 (-0.6074060E-03)
number of electron 674.0000008 magnetization 1.5417639
augmentation part 200.1375514 magnetization 1.4992666
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.455820 electrons x Angstroem
Tr[quadrupol] -14423.203488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006078 eV
added-field ion interaction -29.843510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10071E+00 rms(broyden)= 0.10071E+00
rms(prec ) = 0.12079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
22.4065 2.6417 2.6417 1.6639 1.6639 1.7261 1.5365 1.5365 1.1184 1.1184
0.7573 0.7573 0.7962 0.7962 0.6500 0.6500 0.5759 0.5323 0.3565 0.3565
0.3857 0.3594 0.1336 0.3051 0.2852 0.2751 0.2440 0.2205 0.2332 0.2050
0.1917 0.1807 0.1714 0.1641 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.80263708
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401043.89577731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66942490
PAW double counting = 61729.92363630 -60108.52509169
entropy T*S EENTRO = 0.00182842
eigenvalues EBANDS = -2340.65036386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83315442 eV
energy without entropy = -416.83498284 energy(sigma->0) = -416.83376389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12220
total energy-change (2. order) :-0.1500460E+00 (-0.1162212E-02)
number of electron 674.0000008 magnetization 1.5575334
augmentation part 200.1414944 magnetization 1.4330375
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.396169 electrons x Angstroem
Tr[quadrupol] -14422.283981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004592 eV
added-field ion interaction -16.481900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78417E-01 rms(broyden)= 0.78415E-01
rms(prec ) = 0.83909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
22.4392 2.7336 2.7336 1.9065 1.6998 1.6998 1.5154 1.5154 1.1572 1.1572
0.7574 0.7574 0.8217 0.8217 0.6559 0.6559 0.5537 0.5537 0.3565 0.3565
0.4151 0.3706 0.1336 0.3202 0.2868 0.2868 0.2429 0.2429 0.2050 0.2205
0.2298 0.1917 0.1807 0.1714 0.1641 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.16573416
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -401010.84291156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41925821
PAW double counting = 61740.25328468 -60118.84046780
entropy T*S EENTRO = 0.00198106
eigenvalues EBANDS = -2386.98063092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98320044 eV
energy without entropy = -416.98518149 energy(sigma->0) = -416.98386079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11239
total energy-change (2. order) :-0.6971565E-01 (-0.5007603E-03)
number of electron 674.0000008 magnetization 1.3865332
augmentation part 200.1513239 magnetization 1.2245126
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.343650 electrons x Angstroem
Tr[quadrupol] -14421.226615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003455 eV
added-field ion interaction -16.347588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63302E-01 rms(broyden)= 0.63300E-01
rms(prec ) = 0.65903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
22.5782 2.8057 2.8057 2.2441 1.7389 1.7389 1.5291 1.5291 1.1876 1.1876
0.7573 0.7573 0.8386 0.8386 0.6487 0.6487 0.5837 0.5837 0.5596 0.3565
0.3565 0.3805 0.3632 0.1336 0.3077 0.2862 0.2777 0.2438 0.2334 0.2205
0.2050 0.1807 0.1917 0.1917 0.1714 0.1641 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.30118273
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400988.39351573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28419158
PAW double counting = 61743.13411666 -60121.70855924
entropy T*S EENTRO = 0.00121465
eigenvalues EBANDS = -2409.51209849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05291609 eV
energy without entropy = -417.05413074 energy(sigma->0) = -417.05332097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.6349244E-01 (-0.5063348E-03)
number of electron 674.0000008 magnetization 1.1635890
augmentation part 200.1707471 magnetization 1.0060043
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.293615 electrons x Angstroem
Tr[quadrupol] -14420.242533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002522 eV
added-field ion interaction -13.967377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56105E-01 rms(broyden)= 0.56103E-01
rms(prec ) = 0.59045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
22.6536 4.0517 2.4568 2.4568 1.7585 1.7585 1.5158 1.5158 1.3941 0.7572
0.7572 0.9438 0.8386 0.8386 0.7117 0.7117 0.7142 0.6096 0.6096 0.3565
0.3565 0.3971 0.3678 0.1336 0.3181 0.2895 0.2895 0.2635 0.2439 0.2333
0.2205 0.2050 0.1917 0.1807 0.1640 0.1655 0.1716 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.68232683
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400964.43791612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14695541
PAW double counting = 61742.76235817 -60121.34732001
entropy T*S EENTRO = 0.00166753
eigenvalues EBANDS = -2435.76503209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11640853 eV
energy without entropy = -417.11807606 energy(sigma->0) = -417.11696438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12240
total energy-change (2. order) :-0.7080001E-01 (-0.9433219E-03)
number of electron 674.0000008 magnetization 1.1584802
augmentation part 200.1975706 magnetization 1.0046957
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.220486 electrons x Angstroem
Tr[quadrupol] -14418.816960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001422 eV
added-field ion interaction -9.830748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61172E-01 rms(broyden)= 0.61170E-01
rms(prec ) = 0.73761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
22.4917 5.2677 2.3894 2.3894 1.7854 1.7854 1.4538 1.4538 1.4796 0.9929
0.9929 0.7572 0.7572 0.7916 0.7916 0.7386 0.7386 0.5951 0.5951 0.4690
0.3565 0.3565 0.3743 0.3716 0.1336 0.3095 0.2836 0.2836 0.2467 0.2436
0.2205 0.2328 0.2050 0.1917 0.1807 0.1640 0.1655 0.1715 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.82005561
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400930.02793143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97682959
PAW double counting = 61746.83572330 -60125.48324564
entropy T*S EENTRO = 0.00133506
eigenvalues EBANDS = -2474.15052677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18720854 eV
energy without entropy = -417.18854360 energy(sigma->0) = -417.18765356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) :-0.2312174E-01 (-0.5524188E-03)
number of electron 674.0000008 magnetization 1.0470051
augmentation part 200.2101854 magnetization 0.8636164
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.159912 electrons x Angstroem
Tr[quadrupol] -14417.667267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000748 eV
added-field ion interaction -6.652839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78944E-01 rms(broyden)= 0.78943E-01
rms(prec ) = 0.99271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
22.3935 6.4714 2.2369 2.2369 1.8208 1.8208 1.6288 1.3677 1.3677 1.1978
1.1978 0.8842 0.8842 0.7573 0.7573 0.7082 0.7082 0.5934 0.5934 0.5637
0.3565 0.3565 0.4138 0.3750 0.3505 0.1336 0.3066 0.2848 0.2815 0.2205
0.2442 0.2403 0.2327 0.2050 0.1917 0.1807 0.1714 0.1640 0.1655 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.99863861
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400904.86650219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90230094
PAW double counting = 61757.27968074 -60136.01207320
entropy T*S EENTRO = 0.00097977
eigenvalues EBANDS = -2502.35390670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21033028 eV
energy without entropy = -417.21131005 energy(sigma->0) = -417.21065687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.9342777E-01 (-0.3514411E-03)
number of electron 674.0000008 magnetization 0.5337637
augmentation part 200.2140411 magnetization 0.3534521
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.112868 electrons x Angstroem
Tr[quadrupol] -14416.523074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -8.736753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83550E-01 rms(broyden)= 0.83549E-01
rms(prec ) = 0.10433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
22.8777 7.9146 2.1675 2.1675 1.8068 1.8068 1.8791 1.4522 1.4522 1.3092
1.3092 0.9316 0.9316 0.7573 0.7573 0.7161 0.7161 0.6474 0.6474 0.5623
0.5623 0.3565 0.3565 0.3885 0.3679 0.3370 0.1336 0.3040 0.2851 0.2781
0.2441 0.2205 0.2383 0.2327 0.2050 0.1917 0.1807 0.1714 0.1640 0.1655
0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.91510015
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400886.33990142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78391782
PAW double counting = 61770.58685505 -60149.42855131
entropy T*S EENTRO = 0.00060991
eigenvalues EBANDS = -2518.66233999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30375804 eV
energy without entropy = -417.30436795 energy(sigma->0) = -417.30396135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.1062482E+00 (-0.3318330E-03)
number of electron 674.0000008 magnetization 0.0093849
augmentation part 200.2207266 magnetization -0.0741622
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.090132 electrons x Angstroem
Tr[quadrupol] -14416.287478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction -4.556533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62097E-01 rms(broyden)= 0.62096E-01
rms(prec ) = 0.74153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
23.4546 8.3208 2.3480 2.3480 1.7564 1.7564 1.8877 1.5026 1.5026 1.2990
1.2990 0.9770 0.9770 0.7572 0.7572 0.7475 0.7475 0.6814 0.6814 0.5724
0.5724 0.3565 0.3565 0.4171 0.3724 0.3724 0.1336 0.3085 0.2939 0.2849
0.2744 0.2050 0.2205 0.2441 0.2371 0.2322 0.1917 0.1807 0.1714 0.1640
0.1655 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09545522
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400876.82696511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66253161
PAW double counting = 61772.44298201 -60151.34604038
entropy T*S EENTRO = 0.00033779
eigenvalues EBANDS = -2532.27885911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41000624 eV
energy without entropy = -417.41034403 energy(sigma->0) = -417.41011883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.4490244E-01 (-0.3052732E-03)
number of electron 674.0000008 magnetization -0.1478069
augmentation part 200.2242449 magnetization -0.1214805
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.102936 electrons x Angstroem
Tr[quadrupol] -14416.401871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000310 eV
added-field ion interaction -3.975356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43061E-01 rms(broyden)= 0.43060E-01
rms(prec ) = 0.47988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
23.5821 8.4510 2.3225 2.3225 2.1247 1.7484 1.7484 1.5062 1.5062 1.3816
1.3816 1.0909 1.0909 0.7572 0.7572 0.7786 0.7786 0.6562 0.6562 0.5897
0.5688 0.5688 0.3565 0.3565 0.3929 0.3763 0.3510 0.1336 0.3048 0.2871
0.2871 0.2666 0.2050 0.2205 0.2443 0.2368 0.2323 0.1917 0.1807 0.1714
0.1640 0.1655 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67655987
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400877.66403525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61907106
PAW double counting = 61766.96110972 -60145.86861261
entropy T*S EENTRO = 0.00065857
eigenvalues EBANDS = -2532.02021178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45490867 eV
energy without entropy = -417.45556724 energy(sigma->0) = -417.45512820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) :-0.3502790E-01 (-0.2479301E-03)
number of electron 674.0000008 magnetization -0.1241230
augmentation part 200.2191744 magnetization -0.0648237
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.117560 electrons x Angstroem
Tr[quadrupol] -14416.521952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -4.189345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33132E-01 rms(broyden)= 0.33131E-01
rms(prec ) = 0.35114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
23.4858 8.7654 2.5259 2.1295 2.1295 1.7502 1.7502 1.6659 1.6659 1.4415
1.4415 1.1348 1.1348 0.7573 0.7573 0.8011 0.8011 0.6636 0.6636 0.5997
0.5997 0.5876 0.3565 0.3565 0.4402 0.3837 0.3566 0.3466 0.1336 0.3011
0.2882 0.2807 0.2591 0.2050 0.2205 0.2442 0.2366 0.2322 0.1917 0.1807
0.1714 0.1640 0.1655 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.46247607
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400881.27444098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60431919
PAW double counting = 61765.01872327 -60143.91151273
entropy T*S EENTRO = 0.00072403
eigenvalues EBANDS = -2528.23077718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48993658 eV
energy without entropy = -417.49066061 energy(sigma->0) = -417.49017792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11199
total energy-change (2. order) :-0.3299707E-01 (-0.1687347E-03)
number of electron 674.0000008 magnetization -0.1752113
augmentation part 200.2115290 magnetization -0.1233816
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.129758 electrons x Angstroem
Tr[quadrupol] -14416.590011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction -4.236892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26072E-01 rms(broyden)= 0.26072E-01
rms(prec ) = 0.27950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
23.5840 6.6258 2.9366 1.8535 1.8535 2.1390 1.5753 1.5753 1.3310 1.3310
0.7454 0.7454 0.8153 0.7338 0.7338 0.7269 0.6027 0.5954 0.5954 0.3907
0.3907 0.1267 0.3892 0.3805 0.3645 0.1641 0.1656 0.1699 0.1714 0.1824
0.1921 0.3104 0.2948 0.2864 0.2791 0.2181 0.2515 0.2318 0.2363 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41484129
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400884.07444512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58964016
PAW double counting = 61765.23768720 -60144.11234308
entropy T*S EENTRO = 0.00085666
eigenvalues EBANDS = -2525.41972250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52293365 eV
energy without entropy = -417.52379030 energy(sigma->0) = -417.52321920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11956
total energy-change (2. order) : 0.2669068E-01 (-0.2204699E-03)
number of electron 674.0000008 magnetization -0.0444136
augmentation part 200.2006788 magnetization 0.0238445
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.176890 electrons x Angstroem
Tr[quadrupol] -14417.206037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000915 eV
added-field ion interaction -5.775865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19714E-01 rms(broyden)= 0.19712E-01
rms(prec ) = 0.23517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
23.3616 7.8234 2.9423 1.8389 1.8389 1.9743 1.5753 1.5753 1.4616 1.4616
0.9868 0.8059 0.8059 0.7453 0.7453 0.7366 0.6683 0.6005 0.6005 0.5180
0.3784 0.3784 0.1265 0.3920 0.3748 0.3533 0.1641 0.1656 0.1714 0.1700
0.1824 0.1919 0.3077 0.2943 0.2860 0.2754 0.2181 0.2312 0.2358 0.2465
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87544527
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400899.79281015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66771433
PAW double counting = 61755.62472078 -60134.42850372
entropy T*S EENTRO = 0.00126732
eigenvalues EBANDS = -2508.28462855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49624297 eV
energy without entropy = -417.49751029 energy(sigma->0) = -417.49666541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11163
total energy-change (2. order) :-0.3865371E-01 (-0.1085318E-03)
number of electron 674.0000008 magnetization 0.0497959
augmentation part 200.1954432 magnetization 0.0815448
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.182247 electrons x Angstroem
Tr[quadrupol] -14417.104419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000972 eV
added-field ion interaction -5.950777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10475E-01 rms(broyden)= 0.10474E-01
rms(prec ) = 0.11839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
23.1890 9.3893 2.9080 1.8393 1.8393 1.8160 1.8160 1.8481 1.4086 1.4086
1.2272 0.8551 0.8551 0.7350 0.7350 0.8112 0.7411 0.5873 0.5873 0.5838
0.3850 0.3850 0.1273 0.3978 0.3748 0.3602 0.3326 0.1641 0.1656 0.1714
0.1700 0.1824 0.1919 0.3064 0.2888 0.2864 0.2743 0.2181 0.2313 0.2360
0.2466 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.70047722
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400899.26893992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63641765
PAW double counting = 61755.05476847 -60133.83278146
entropy T*S EENTRO = 0.00122416
eigenvalues EBANDS = -2508.66661454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53489669 eV
energy without entropy = -417.53612084 energy(sigma->0) = -417.53530474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11313
total energy-change (2. order) :-0.5338153E-01 (-0.9258457E-04)
number of electron 674.0000008 magnetization 0.0245523
augmentation part 200.1913869 magnetization 0.0276560
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.187856 electrons x Angstroem
Tr[quadrupol] -14417.001938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001032 eV
added-field ion interaction -6.133937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54377E-02 rms(broyden)= 0.54367E-02
rms(prec ) = 0.59543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
23.2440 10.2747 2.8466 1.8459 1.8459 1.9201 1.9201 2.0896 1.4151 1.4151
1.1319 1.1319 0.8582 0.8582 0.7276 0.7276 0.7143 0.6048 0.6048 0.6074
0.5463 0.3777 0.3777 0.1309 0.3892 0.3724 0.3682 0.1641 0.1656 0.1700
0.1713 0.1824 0.1919 0.3218 0.3061 0.2181 0.2312 0.2361 0.2460 0.2439
0.2734 0.2888 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.51725557
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400898.48888281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58628838
PAW double counting = 61754.28039133 -60133.03869944
entropy T*S EENTRO = 0.00115563
eigenvalues EBANDS = -2509.28633863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58827822 eV
energy without entropy = -417.58943385 energy(sigma->0) = -417.58866343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9953
total energy-change (2. order) :-0.2755067E-01 (-0.1957075E-04)
number of electron 674.0000008 magnetization -0.0044715
augmentation part 200.1920061 magnetization -0.0005977
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.193330 electrons x Angstroem
Tr[quadrupol] -14416.982824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction -6.312659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54195E-02 rms(broyden)= 0.54190E-02
rms(prec ) = 0.68119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
23.2869 10.9485 2.8060 2.3296 1.8451 1.8451 1.9589 1.9589 1.4349 1.4349
1.3029 1.3029 0.8358 0.8358 0.7312 0.7312 0.7192 0.7031 0.5930 0.5930
0.5803 0.4161 0.3683 0.3683 0.1306 0.3916 0.3738 0.3531 0.1641 0.1656
0.1700 0.1713 0.1825 0.1919 0.3125 0.3039 0.2861 0.2861 0.2725 0.2181
0.2312 0.2361 0.2460 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.33847295
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400898.31404856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55632607
PAW double counting = 61753.00584537 -60131.75914362
entropy T*S EENTRO = 0.00116306
eigenvalues EBANDS = -2509.28499589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61582888 eV
energy without entropy = -417.61699194 energy(sigma->0) = -417.61621657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9033
total energy-change (2. order) :-0.1323683E-01 (-0.8894624E-05)
number of electron 674.0000008 magnetization -0.0515344
augmentation part 200.1928989 magnetization -0.0445221
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.199182 electrons x Angstroem
Tr[quadrupol] -14416.691819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001161 eV
added-field ion interaction -12.446573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53261E-02 rms(broyden)= 0.53259E-02
rms(prec ) = 0.70999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
19.4121 8.3832 2.0091 2.0091 2.2678 2.2678 1.9345 1.3266 1.3266 1.0874
1.0874 0.7259 0.7259 0.7652 0.7302 0.7302 0.5531 0.5531 0.5170 0.3878
0.3878 0.2902 0.2902 0.3683 0.1641 0.1653 0.1694 0.1711 0.1902 0.2038
0.3308 0.3047 0.2856 0.2759 0.2759 0.2779 0.2337 0.2337 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.20449144
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400898.75899890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54200945
PAW double counting = 61752.06875647 -60130.82082456
entropy T*S EENTRO = 0.00117857
eigenvalues EBANDS = -2502.70622993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62906571 eV
energy without entropy = -417.63024428 energy(sigma->0) = -417.62945857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8031
total energy-change (2. order) :-0.1589211E-02 (-0.3655223E-05)
number of electron 674.0000008 magnetization -0.0346282
augmentation part 200.1938390 magnetization -0.0185507
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.204644 electrons x Angstroem
Tr[quadrupol] -14416.598349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001225 eV
added-field ion interaction -15.840777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42203E-02 rms(broyden)= 0.42200E-02
rms(prec ) = 0.46007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
19.3832 8.6534 2.3375 2.3375 1.9964 1.9964 1.9231 1.4397 1.4397 1.0893
1.0893 0.8709 0.7331 0.7331 0.7476 0.7476 0.6154 0.5625 0.5086 0.4155
0.3949 0.3949 0.3620 0.3111 0.3111 0.1641 0.1656 0.1695 0.1707 0.1874
0.2037 0.3111 0.3074 0.2835 0.2760 0.2760 0.2296 0.2296 0.2408 0.2408
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.81022351
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400899.94655357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54091868
PAW double counting = 61751.16579152 -60129.91559368
entropy T*S EENTRO = 0.00121304
eigenvalues EBANDS = -2498.12720616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63065493 eV
energy without entropy = -417.63186796 energy(sigma->0) = -417.63105927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7247
total energy-change (2. order) :-0.1882910E-02 (-0.2276874E-05)
number of electron 674.0000008 magnetization -0.0226130
augmentation part 200.1931791 magnetization -0.0109637
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.209671 electrons x Angstroem
Tr[quadrupol] -14416.542237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001286 eV
added-field ion interaction -18.106692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27616E-02 rms(broyden)= 0.27613E-02
rms(prec ) = 0.29165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
19.4049 9.2856 2.6026 2.3902 2.0166 2.0166 1.9110 1.5358 1.5358 1.0900
1.0900 1.0414 0.7123 0.7123 0.7974 0.7393 0.7393 0.6057 0.5437 0.5097
0.4026 0.4026 0.3780 0.3613 0.1790 0.1702 0.1702 0.1642 0.1657 0.3127
0.3127 0.3157 0.2027 0.3009 0.2148 0.2820 0.2731 0.2294 0.2401 0.2401
0.2489 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.54424700
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400901.20400856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54269493
PAW double counting = 61751.32256224 -60130.07273652
entropy T*S EENTRO = 0.00123147
eigenvalues EBANDS = -2494.60708014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63253784 eV
energy without entropy = -417.63376931 energy(sigma->0) = -417.63294833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7480
total energy-change (2. order) :-0.1689873E-02 (-0.2743819E-05)
number of electron 674.0000008 magnetization -0.0128098
augmentation part 200.1926357 magnetization -0.0047291
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.214850 electrons x Angstroem
Tr[quadrupol] -14416.676032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001350 eV
added-field ion interaction -16.630798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18903E-02 rms(broyden)= 0.18899E-02
rms(prec ) = 0.20148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
19.5600 9.9277 2.8905 2.0828 2.0828 2.3290 1.9473 1.8076 1.2516 1.2516
1.0948 1.0948 0.8871 0.7699 0.7699 0.6913 0.6913 0.5768 0.5768 0.5148
0.5148 0.4202 0.3965 0.3801 0.3458 0.3458 0.3236 0.1619 0.1619 0.1725
0.1651 0.1684 0.1973 0.2041 0.3058 0.2916 0.2793 0.2731 0.2497 0.2385
0.2424 0.2456 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.02007698
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400902.53894447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54459471
PAW double counting = 61751.32796086 -60130.07723208
entropy T*S EENTRO = 0.00123986
eigenvalues EBANDS = -2494.75247530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63422771 eV
energy without entropy = -417.63546757 energy(sigma->0) = -417.63464100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6844
total energy-change (2. order) :-0.8496246E-03 (-0.1433156E-05)
number of electron 674.0000008 magnetization 0.0014251
augmentation part 200.1922371 magnetization 0.0067887
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.217957 electrons x Angstroem
Tr[quadrupol] -14416.731344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001390 eV
added-field ion interaction -16.221039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11890E-02 rms(broyden)= 0.11885E-02
rms(prec ) = 0.12807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
19.7757 10.6621 3.1925 2.0787 2.0787 2.2572 2.1740 1.8715 1.3073 1.3073
1.0881 1.0881 0.9469 0.7131 0.7131 0.7939 0.7939 0.6355 0.6355 0.5449
0.5199 0.4226 0.3943 0.3863 0.3608 0.1581 0.1628 0.1725 0.1686 0.1653
0.3407 0.1972 0.2038 0.3257 0.3156 0.3052 0.2918 0.2788 0.2731 0.2315
0.2385 0.2421 0.2496 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.42979684
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400903.32233660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54566819
PAW double counting = 61751.26545594 -60130.01294150
entropy T*S EENTRO = 0.00123746
eigenvalues EBANDS = -2494.38250941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63507733 eV
energy without entropy = -417.63631479 energy(sigma->0) = -417.63548982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6697
total energy-change (2. order) :-0.5511981E-03 (-0.1012328E-05)
number of electron 674.0000008 magnetization 0.0025314
augmentation part 200.1918329 magnetization 0.0042809
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.220229 electrons x Angstroem
Tr[quadrupol] -14416.819332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001419 eV
added-field ion interaction -15.075945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66562E-03 rms(broyden)= 0.66484E-03
rms(prec ) = 0.75538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
11.8238 8.3512 3.1385 2.4296 1.9530 1.9530 1.3189 1.3189 1.4025 1.4025
1.0140 1.0140 0.8612 0.7326 0.7326 0.6592 0.6050 0.5352 0.5352 0.5261
0.3929 0.3746 0.3579 0.3474 0.1888 0.1644 0.1644 0.1754 0.1649 0.1696
0.3227 0.3089 0.2968 0.2886 0.2728 0.2316 0.2536 0.2382 0.2459 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.57486104
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400904.02975485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54693056
PAW double counting = 61751.26362944 -60130.00928059
entropy T*S EENTRO = 0.00123571
eigenvalues EBANDS = -2494.82380157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63562853 eV
energy without entropy = -417.63686424 energy(sigma->0) = -417.63604043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5633
total energy-change (2. order) :-0.3004280E-03 (-0.3737705E-06)
number of electron 674.0000008 magnetization -0.0011105
augmentation part 200.1918044 magnetization -0.0001508
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.220993 electrons x Angstroem
Tr[quadrupol] -14416.860363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001429 eV
added-field ion interaction -14.468904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56689E-03 rms(broyden)= 0.56607E-03
rms(prec ) = 0.67239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
12.1109 8.2669 3.3226 2.4519 1.9043 1.9043 1.7972 1.3044 1.3044 1.1627
1.1627 1.0319 0.8389 0.8389 0.7078 0.7078 0.6032 0.5692 0.5692 0.5253
0.3971 0.3891 0.1876 0.1781 0.1658 0.1658 0.1648 0.1696 0.3676 0.3499
0.3287 0.3224 0.3069 0.2922 0.2762 0.2762 0.2315 0.2382 0.2533 0.2454
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.18189276
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400904.25522115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54700783
PAW double counting = 61751.21473309 -60129.95949764
entropy T*S EENTRO = 0.00123550
eigenvalues EBANDS = -2495.20663109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63592896 eV
energy without entropy = -417.63716446 energy(sigma->0) = -417.63634079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.2992240E-03 (-0.2789430E-06)
number of electron 674.0000008 magnetization -0.0015101
augmentation part 200.1919198 magnetization -0.0001204
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.221965 electrons x Angstroem
Tr[quadrupol] -14416.871129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001441 eV
added-field ion interaction -14.532508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40892E-03 rms(broyden)= 0.40781E-03
rms(prec ) = 0.46691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
12.2611 8.2865 3.3861 2.5043 1.9617 1.9617 1.8349 1.3210 1.3210 1.3817
1.3817 0.9763 0.8694 0.8694 0.7122 0.7122 0.6362 0.6013 0.5346 0.5346
0.4574 0.3919 0.3694 0.3550 0.3370 0.3370 0.1844 0.1844 0.1644 0.1693
0.1693 0.1666 0.3180 0.3089 0.2952 0.2823 0.2741 0.2315 0.2380 0.2534
0.2455 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.11827558
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400904.52692994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54697090
PAW double counting = 61751.15561644 -60129.90044866
entropy T*S EENTRO = 0.00124075
eigenvalues EBANDS = -2494.87150500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63622818 eV
energy without entropy = -417.63746894 energy(sigma->0) = -417.63664177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4025
total energy-change (2. order) :-0.2035602E-03 (-0.1532099E-06)
number of electron 674.0000008 magnetization -0.0030450
augmentation part 200.1919889 magnetization -0.0019347
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.222562 electrons x Angstroem
Tr[quadrupol] -14416.843817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001449 eV
added-field ion interaction -15.235646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34235E-03 rms(broyden)= 0.34103E-03
rms(prec ) = 0.41001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
12.4548 8.3716 3.4835 2.6330 2.1077 1.8628 1.7509 1.7509 1.3122 1.3122
1.4047 0.9365 0.9365 0.8921 0.7225 0.7225 0.7491 0.6122 0.5724 0.5724
0.5272 0.4245 0.3909 0.1882 0.1882 0.1705 0.1685 0.1643 0.1661 0.3689
0.3547 0.3309 0.3309 0.3147 0.3064 0.2943 0.2788 0.2768 0.2312 0.2381
0.2533 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.41513057
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400904.68610757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54697618
PAW double counting = 61751.16535835 -60129.91041802
entropy T*S EENTRO = 0.00123759
eigenvalues EBANDS = -2494.00916059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63643174 eV
energy without entropy = -417.63766934 energy(sigma->0) = -417.63684427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4108
total energy-change (2. order) :-0.1489235E-03 (-0.1198862E-06)
number of electron 674.0000008 magnetization -0.0042566
augmentation part 200.1920481 magnetization -0.0030328
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.223155 electrons x Angstroem
Tr[quadrupol] -14416.818156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001457 eV
added-field ion interaction -15.942060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30911E-03 rms(broyden)= 0.30766E-03
rms(prec ) = 0.33264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
12.5091 8.2165 3.7814 2.6565 2.4120 1.8567 1.8567 1.8326 1.3412 1.3412
1.2498 1.2498 0.9615 0.8952 0.8097 0.6880 0.6880 0.6234 0.6189 0.5580
0.5580 0.4666 0.3969 0.1865 0.1865 0.1644 0.1703 0.1684 0.1664 0.3786
0.3689 0.3520 0.3262 0.3262 0.3091 0.3091 0.2944 0.2815 0.2756 0.2313
0.2381 0.2529 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.70870906
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400904.88523431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54710404
PAW double counting = 61751.15125706 -60129.89640998
entropy T*S EENTRO = 0.00123956
eigenvalues EBANDS = -2493.10379783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63658067 eV
energy without entropy = -417.63782023 energy(sigma->0) = -417.63699385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3557
total energy-change (2. order) :-0.9122273E-04 (-0.7672292E-07)
number of electron 674.0000008 magnetization 0.0002324
augmentation part 200.1920580 magnetization 0.0016276
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.223783 electrons x Angstroem
Tr[quadrupol] -14416.792335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001465 eV
added-field ion interaction -16.654635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27604E-03 rms(broyden)= 0.27442E-03
rms(prec ) = 0.29400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
11.9010 6.0118 4.1281 2.7081 2.3225 1.9018 1.6434 1.3997 1.3997 1.2315
0.7959 0.7959 0.9224 0.9224 0.8595 0.7241 0.7241 0.6100 0.5550 0.5091
0.1260 0.4054 0.3928 0.1755 0.1695 0.1640 0.1657 0.3689 0.3506 0.3353
0.3220 0.3125 0.3055 0.2289 0.2770 0.2770 0.2670 0.2375 0.2509 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.99612496
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400905.09452990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54733816
PAW double counting = 61751.12538316 -60129.87052354
entropy T*S EENTRO = 0.00124173
eigenvalues EBANDS = -2492.18225820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63667189 eV
energy without entropy = -417.63791362 energy(sigma->0) = -417.63708580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3565
total energy-change (2. order) :-0.3832367E-04 (-0.8529292E-07)
number of electron 674.0000008 magnetization -0.0008862
augmentation part 200.1919277 magnetization -0.0005985
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.224343 electrons x Angstroem
Tr[quadrupol] -14416.764756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001472 eV
added-field ion interaction -17.365676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16294E-03 rms(broyden)= 0.16017E-03
rms(prec ) = 0.19669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
11.9201 5.5127 5.1978 2.8375 2.3028 1.8761 1.8761 1.3922 1.3922 1.2493
0.8113 0.8113 0.9231 0.9231 0.8928 0.8928 0.6398 0.6398 0.5768 0.5265
0.5073 0.1197 0.3950 0.3950 0.1753 0.1695 0.1640 0.1658 0.3688 0.3502
0.2283 0.3250 0.3153 0.3101 0.3050 0.2375 0.2503 0.2440 0.2673 0.2762
0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.28507732
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400905.29712932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54784933
PAW double counting = 61751.17416742 -60129.91918672
entropy T*S EENTRO = 0.00123891
eigenvalues EBANDS = -2491.26927889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63671021 eV
energy without entropy = -417.63794912 energy(sigma->0) = -417.63712318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3166
total energy-change (2. order) :-0.4383653E-04 (-0.3995887E-07)
number of electron 674.0000008 magnetization -0.0006146
augmentation part 200.1919475 magnetization -0.0001601
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.223544 electrons x Angstroem
Tr[quadrupol] -14417.207147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001462 eV
added-field ion interaction -8.633172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73196E-03 rms(broyden)= 0.73131E-03
rms(prec ) = 0.10727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
11.9475 6.0365 5.0944 2.8533 2.3022 1.8581 1.8581 1.5417 1.5417 1.3270
0.9921 0.9921 0.9254 0.9254 0.8442 0.7160 0.7160 0.0387 0.6224 0.6224
0.5767 0.5297 0.5254 0.1753 0.1692 0.1641 0.1657 0.4071 0.3844 0.3678
0.3488 0.3241 0.3141 0.3098 0.3043 0.2283 0.2771 0.2744 0.2613 0.2368
0.2472 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.01759169
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400905.34603715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54783836
PAW double counting = 61751.15331334 -60129.89834889
entropy T*S EENTRO = 0.00124339
eigenvalues EBANDS = -2499.95290653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63675405 eV
energy without entropy = -417.63799744 energy(sigma->0) = -417.63716851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2428
total energy-change (2. order) :-0.2476518E-05 (-0.6697318E-08)
number of electron 674.0000008 magnetization -0.0006146
augmentation part 200.1919475 magnetization -0.0001601
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.223254 electrons x Angstroem
Tr[quadrupol] -14417.443675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001458 eV
added-field ion interaction -3.959234 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69153326
Ewald energy TEWEN = 350964.88991843
-Hartree energ DENC = -400905.33280344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54779815
PAW double counting = 61751.14465733 -60129.88966240
entropy T*S EENTRO = 0.00124361
eigenvalues EBANDS = -2504.64007477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63675653 eV
energy without entropy = -417.63800014 energy(sigma->0) = -417.63717106
--------------------------------------------------------------------------------------------------------
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 -73.7879 2 -73.7858 3 -73.7925 4 -73.7789 5 -73.7868
6 -73.7645 7 -73.7839 8 -73.7823 9 -73.7735 10 -73.7815
11 -73.7838 12 -73.7862 13 -73.7709 14 -73.7807 15 -73.7820
16 -73.7663 17 -74.3077 18 -74.3002 19 -74.3108 20 -74.3000
21 -74.3028 22 -74.3030 23 -74.2980 24 -74.2831 25 -74.3062
26 -74.3114 27 -74.2984 28 -74.2903 29 -74.3164 30 -74.3115
31 -74.2805 32 -74.3145 33 -74.3182 34 -74.2917 35 -74.3332
36 -74.3085 37 -74.2980 38 -74.3075 39 -74.3039 40 -74.3052
41 -74.3036 42 -74.3200 43 -74.3126 44 -74.3002 45 -74.2968
46 -74.3072 47 -74.3100 48 -74.2972 49 -73.9230 50 -73.7661
51 -73.9937 52 -73.7796 53 -73.7916 54 -73.8078 55 -73.7932
56 -73.8175 57 -73.7762 58 -73.7892 59 -73.8032 60 -73.8044
61 -73.8224 62 -73.7795 63 -73.8262 64 -73.8182 65 -41.1388
66 -40.7944 67 -39.7438 68 -40.3188 69 -77.7086 70 -76.7464
71 -76.6438 72 -76.5727 73 -94.9839
E-fermi : -0.1364 XC(G=0): -5.1554 alpha+bet : -5.3897
Fermi energy: -0.1363574874
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5451 1.00000
2 -22.2131 1.00000
3 -21.1383 1.00000
4 -20.9678 1.00000
5 -10.6921 1.00000
6 -9.7564 1.00000
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14 -7.8954 1.00000
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230 -2.3542 1.00000
231 -2.3099 1.00000
232 -2.3052 1.00000
233 -2.3003 1.00000
234 -2.2483 1.00000
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240 -2.1519 1.00000
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244 -2.0730 1.00000
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255 -1.7242 1.00000
256 -1.7130 1.00000
257 -1.7082 1.00000
258 -1.6928 1.00000
259 -1.6879 1.00000
260 -1.6857 1.00000
261 -1.6823 1.00000
262 -1.6764 1.00000
263 -1.6552 1.00000
264 -1.6532 1.00000
265 -1.6504 1.00000
266 -1.6470 1.00000
267 -1.6442 1.00000
268 -1.6386 1.00000
269 -1.4886 1.00000
270 -1.4848 1.00000
271 -1.4823 1.00000
272 -1.4701 1.00000
273 -1.4616 1.00000
274 -1.4579 1.00000
275 -1.4283 1.00000
276 -1.4232 1.00000
277 -1.4129 1.00000
278 -1.4083 1.00000
279 -1.3961 1.00000
280 -1.3770 1.00000
281 -1.3604 1.00000
282 -1.3571 1.00000
283 -1.3545 1.00000
284 -1.3475 1.00000
285 -1.3284 1.00000
286 -1.3211 1.00000
287 -1.3078 1.00000
288 -1.2102 1.00000
289 -1.2057 1.00000
290 -1.1947 1.00000
291 -1.1914 1.00000
292 -1.1897 1.00000
293 -1.1848 1.00000
294 -1.1752 1.00000
295 -1.0917 1.00000
296 -1.0850 1.00000
297 -1.0800 1.00000
298 -0.9072 1.00000
299 -0.9006 1.00000
300 -0.8616 1.00000
301 -0.6955 1.00000
302 -0.6878 1.00000
303 -0.6760 1.00000
304 -0.6704 1.00000
305 -0.6672 1.00000
306 -0.6651 1.00000
307 -0.6138 1.00000
308 -0.6099 1.00000
309 -0.5720 1.00000
310 -0.4825 1.00000
311 -0.4746 1.00000
312 -0.4712 1.00000
313 -0.4659 1.00000
314 -0.4444 1.00000
315 -0.4092 1.00000
316 -0.3606 1.00000
317 -0.3489 1.00000
318 -0.3049 1.00001
319 -0.2727 1.00039
320 -0.2695 1.00054
321 -0.2656 1.00079
322 -0.1646 0.90388
323 -0.1571 0.81937
324 -0.1122 0.13944
325 -0.1096 0.11117
326 -0.0999 0.03058
327 -0.0971 0.01408
328 -0.0960 0.00831
329 -0.0929 -0.00557
330 -0.0907 -0.01355
331 -0.0887 -0.01949
332 -0.0867 -0.02449
333 -0.0861 -0.02573
334 -0.0795 -0.03411
335 -0.0652 -0.03087
336 -0.0375 -0.00859
337 -0.0358 -0.00772
338 -0.0333 -0.00654
339 0.1003 -0.00000
340 0.1181 -0.00000
341 0.1237 -0.00000
342 0.1284 -0.00000
343 0.1430 -0.00000
344 0.1456 -0.00000
345 0.1460 -0.00000
346 0.1546 -0.00000
347 0.1598 -0.00000
348 0.1629 -0.00000
349 0.1643 -0.00000
350 0.1684 -0.00000
351 0.1713 -0.00000
352 0.1959 -0.00000
353 0.2779 -0.00000
354 0.4315 -0.00000
355 0.4380 -0.00000
356 0.4458 -0.00000
357 0.4781 -0.00000
358 0.4786 -0.00000
359 0.4796 -0.00000
360 0.5501 -0.00000
361 0.8038 -0.00000
362 0.8084 -0.00000
363 0.8270 -0.00000
364 0.8756 -0.00000
365 1.9258 0.00000
366 1.9281 0.00000
367 1.9308 0.00000
368 1.9320 0.00000
369 1.9324 0.00000
370 1.9336 0.00000
371 2.1856 0.00000
372 2.1998 0.00000
373 2.2239 0.00000
374 2.2353 0.00000
375 2.2453 0.00000
376 2.2596 0.00000
377 2.2646 0.00000
378 2.2731 0.00000
379 2.4006 0.00000
380 2.4517 0.00000
381 2.4573 0.00000
382 2.4629 0.00000
383 2.4673 0.00000
384 2.4796 0.00000
385 2.5146 0.00000
386 2.5963 0.00000
387 2.6039 0.00000
388 2.6245 0.00000
389 2.9362 0.00000
390 2.9398 0.00000
391 2.9529 0.00000
392 3.5364 0.00000
393 3.5600 0.00000
394 3.5678 0.00000
395 3.5782 0.00000
396 3.6132 0.00000
397 3.6621 0.00000
398 4.2095 0.00000
399 4.3795 0.00000
400 4.4109 0.00000
401 4.5281 0.00000
402 4.5487 0.00000
403 4.6291 0.00000
404 4.7395 0.00000
405 5.0421 0.00000
406 5.1919 0.00000
407 5.2215 0.00000
408 5.3321 0.00000
409 5.3949 0.00000
410 5.4125 0.00000
411 5.4393 0.00000
412 5.4659 0.00000
413 5.5054 0.00000
414 5.5429 0.00000
415 5.7222 0.00000
416 5.8153 0.00000
417 5.8808 0.00000
418 5.9255 0.00000
419 5.9305 0.00000
420 5.9577 0.00000
421 6.0278 0.00000
422 6.0804 0.00000
423 6.1008 0.00000
424 6.2791 0.00000
425 6.3044 0.00000
426 6.3992 0.00000
427 6.4331 0.00000
428 6.4526 0.00000
429 6.5202 0.00000
430 6.5380 0.00000
431 6.6049 0.00000
432 6.7362 0.00000
433 6.7716 0.00000
434 6.7922 0.00000
435 6.8333 0.00000
436 6.8571 0.00000
437 6.9191 0.00000
438 7.0562 0.00000
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440 7.1856 0.00000
441 7.2119 0.00000
442 7.2375 0.00000
443 7.2461 0.00000
444 7.2700 0.00000
445 7.2883 0.00000
446 7.3267 0.00000
447 7.3939 0.00000
448 7.4402 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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2 -22.2130 1.00000
3 -21.1382 1.00000
4 -20.9678 1.00000
5 -10.6920 1.00000
6 -9.7517 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.66136
E6 (eV) : -19.9066
E8 (eV) : -17.7547
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 386639.02565385820.71917************ -271.91166 129.04653 179.97307
Hartree396858.75499396206.25308************ -143.95411 106.43173 186.20762
E(xc) -2990.39965 -2991.10459 -3010.38369 -0.50362 0.09911 -0.11009
Local ************************801462.05022 393.63939 -229.82591 -366.48626
n-local 307.60993 307.79736 242.57610 -0.31980 -0.60827 -0.83250
augment 3335.71506 3336.70698 3451.67786 0.88881 -0.83099 -0.07328
Kinetic 9847.38040 9853.47559 10182.37988 21.41642 -4.49583 1.31301
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62898 -39.56151 -26.61255 0.00938 -0.01000 -0.03664
-------------------------------------------------------------------------------------
Total -65.72038 -66.93865 0.36670 -0.73520 -0.19364 -0.04506
in kB -34.04690 -34.67804 0.18997 -0.38087 -0.10031 -0.02335
external pressure = -22.84 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.707E+01 -.123E+02 -.775E+03 0.706E+01 0.123E+02 0.774E+03 0.121E-01 0.139E-01 0.424E+00 0.709E-03 0.138E-02 0.538E-01
0.383E-01 -.730E+00 -.780E+03 -.769E-01 0.750E+00 0.779E+03 0.535E-01 -.652E-02 0.440E+00 0.997E-03 0.789E-03 0.542E-01
0.141E+01 -.180E+02 -.762E+03 -.146E+01 0.180E+02 0.761E+03 0.487E-01 -.113E-01 0.468E+00 -.223E-03 0.466E-03 0.540E-01
-.458E+01 0.434E+01 -.781E+03 0.459E+01 -.434E+01 0.781E+03 0.708E-02 -.335E-03 0.352E+00 0.100E-03 -.158E-03 0.537E-01
-.253E+02 0.372E+02 -.239E+04 0.257E+02 -.375E+02 0.239E+04 -.337E+00 0.325E+00 0.224E+01 -.111E-02 -.772E-03 0.188E-01
0.171E+02 0.784E+02 -.258E+04 -.170E+02 -.787E+02 0.258E+04 -.111E+00 0.298E+00 0.993E+00 -.104E-02 -.116E-03 0.175E-01
0.768E+02 0.484E+02 -.247E+04 -.772E+02 -.487E+02 0.247E+04 0.322E+00 0.392E+00 0.252E+01 -.779E-03 -.731E-03 0.162E-01
-.292E+02 0.631E+02 -.259E+04 0.292E+02 -.632E+02 0.259E+04 -.344E-01 0.546E-01 0.648E+00 -.704E-03 -.287E-03 0.175E-01
0.170E+02 -.907E+02 -.250E+04 -.168E+02 0.914E+02 0.250E+04 -.236E+00 -.560E+00 0.918E+00 -.864E-03 -.239E-03 0.187E-01
0.727E+01 -.248E+02 -.263E+04 -.730E+01 0.248E+02 0.263E+04 0.265E-01 -.611E-02 0.895E+00 -.221E-03 -.380E-03 0.176E-01
0.501E+02 -.453E+02 -.258E+04 -.502E+02 0.455E+02 0.258E+04 0.164E+00 -.224E+00 0.826E+00 -.858E-04 -.613E-03 0.180E-01
0.485E+01 0.100E+02 -.263E+04 -.485E+01 -.101E+02 0.263E+04 -.681E-02 0.340E-01 0.964E+00 -.551E-03 0.559E-04 0.173E-01
0.260E+02 0.326E+02 -.262E+04 -.261E+02 -.329E+02 0.262E+04 0.130E+00 0.289E+00 0.114E+01 0.660E-03 0.491E-03 0.170E-01
0.248E+02 0.119E+02 -.261E+04 -.251E+02 -.119E+02 0.261E+04 0.288E+00 0.283E-01 0.112E+01 0.116E-02 -.395E-03 0.172E-01
-.148E+02 0.176E+02 -.263E+04 0.148E+02 -.176E+02 0.263E+04 0.271E-01 0.146E-02 0.964E+00 0.109E-02 0.273E-03 0.174E-01
-.680E+02 0.158E+02 -.256E+04 0.681E+02 -.157E+02 0.256E+04 -.950E-01 -.275E-01 0.680E+00 0.749E-03 -.298E-03 0.176E-01
-.839E+01 -.748E+01 -.263E+04 0.838E+01 0.743E+01 0.263E+04 0.143E-01 0.623E-01 0.985E+00 0.208E-03 0.113E-02 0.173E-01
-.515E+02 -.718E+02 -.256E+04 0.516E+02 0.718E+02 0.256E+04 -.306E-01 0.665E-01 0.258E+00 0.197E-03 0.749E-03 0.177E-01
-.386E+01 -.434E+02 -.262E+04 0.391E+01 0.433E+02 0.262E+04 -.314E-01 0.826E-01 0.949E+00 0.566E-03 0.772E-03 0.176E-01
-.194E+02 -.249E+02 -.262E+04 0.193E+02 0.249E+02 0.262E+04 0.857E-01 0.300E-01 0.978E+00 0.769E-03 0.386E-03 0.176E-01
-.583E+02 0.827E+02 -.289E+03 0.632E+02 -.892E+02 0.288E+03 -.502E+01 0.643E+01 0.993E-02 -.113E-03 0.500E-04 -.153E-02
-.561E+02 -.726E+02 -.274E+03 0.601E+02 0.785E+02 0.273E+03 -.438E+01 -.601E+01 0.193E+01 -.947E-04 -.655E-04 -.142E-02
-.353E+02 0.103E+02 -.312E+03 0.423E+02 -.110E+02 0.313E+03 -.728E+01 0.763E+00 -.121E+01 -.295E-03 0.554E-05 -.155E-02
0.387E+02 -.880E+02 -.319E+03 -.407E+02 0.959E+02 0.320E+03 0.200E+01 -.789E+01 -.984E+00 0.287E-04 -.294E-03 -.154E-02
-.123E+00 0.304E+02 -.173E+04 -.381E+02 -.286E+02 0.174E+04 0.390E+02 -.194E+01 -.801E+01 -.601E-03 -.153E-03 -.945E-02
0.163E+03 0.439E+02 -.186E+04 -.189E+03 -.772E+02 0.186E+04 0.255E+02 0.331E+02 0.174E+01 -.271E-03 -.117E-03 -.990E-02
-.321E+03 0.279E+02 -.147E+04 0.370E+03 -.262E+02 0.146E+04 -.487E+02 -.201E+01 0.106E+02 -.130E-03 0.181E-04 -.937E-02
0.151E+03 -.252E+03 -.149E+04 -.176E+03 0.295E+03 0.150E+04 0.249E+02 -.431E+02 -.687E+00 -.228E-03 -.625E-04 -.948E-02
0.851E+02 0.223E+03 -.155E+04 -.879E+02 -.228E+03 0.156E+04 0.279E+01 0.618E+01 -.215E+01 -.204E-03 0.934E-04 -.943E-02
-----------------------------------------------------------------------------------------------
-.289E+02 0.138E+02 -.293E+01 0.284E-12 0.398E-12 -.841E-11 0.289E+02 -.138E+02 0.763E+00 -.186E-02 -.451E-03 0.218E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05196 6.38769 29.05059 -0.002308 -0.000342 0.008650
9.66713 8.78575 29.04882 -0.001330 0.000868 0.001909
8.28222 6.38764 29.05172 0.001777 0.003913 0.011921
6.89547 8.78764 29.04640 -0.000567 -0.000047 0.002654
12.43889 3.98515 0.00100 0.003820 0.000687 0.020531
11.05251 1.58602 29.04824 0.001933 0.004801 0.017961
9.66746 3.98558 29.04744 0.001399 0.000719 0.008307
2.73731 1.58691 0.00045 0.005095 0.006115 0.023132
15.21033 8.78850 29.04921 -0.001199 0.000467 0.001291
13.82378 6.38759 29.05209 -0.004277 -0.003836 0.012245
12.43873 8.78706 29.04808 0.000129 -0.000246 0.005155
5.51004 6.38752 0.00051 0.001091 0.001516 0.008923
8.28257 1.58490 29.04862 0.000957 0.001544 0.013378
6.89608 3.98595 0.00024 -0.002948 0.000379 0.003527
5.50969 1.58494 0.00029 -0.007619 -0.000604 0.017520
4.12309 3.98599 29.05060 -0.004787 -0.001451 0.023011
12.43858 7.18332 2.29488 -0.001285 0.000224 -0.038187
11.05492 4.78500 2.29342 -0.004236 -0.001032 -0.030968
9.66754 7.18495 2.29993 0.004201 -0.001644 -0.037910
13.82909 4.78204 2.30502 -0.006711 -0.001560 -0.032072
11.05156 9.58568 2.29444 0.004170 -0.002362 -0.036388
4.12404 2.38965 2.30608 0.008102 -0.006536 -0.010489
8.28357 9.58749 2.29146 0.003335 -0.003128 -0.035037
12.44998 2.39023 2.30533 -0.001857 -0.007434 -0.030863
8.28112 4.78571 2.29410 0.009539 -0.010407 -0.047879
6.89664 7.18511 2.29569 0.005108 0.001311 -0.048571
5.50703 4.78323 2.30034 0.011101 -0.000217 -0.062008
15.21052 7.18026 2.29408 -0.005294 0.014236 -0.057401
9.66939 2.38454 2.29517 0.002186 0.004892 -0.030198
13.82507 9.58707 2.29458 -0.003932 0.002583 -0.039156
6.88954 2.38744 2.29621 0.010639 -0.012655 -0.045521
16.59844 9.58757 2.29240 0.006424 0.014677 -0.049057
5.50318 3.18261 4.56236 -0.014835 0.006308 -0.003067
4.12633 5.58139 4.55804 0.004650 -0.007046 0.002505
2.75656 3.18810 4.58811 -0.003396 0.006533 0.022110
12.43714 5.57913 4.55135 -0.005798 0.001610 -0.009482
6.89972 0.78195 4.54918 -0.007502 0.001592 -0.009355
11.05625 7.98149 4.54959 0.003023 0.000474 -0.013154
4.12410 0.77631 4.55176 -0.004403 -0.004168 0.001174
13.82842 7.98463 4.54372 0.000278 0.011421 -0.026417
9.66749 5.57678 4.55426 0.004182 -0.004288 -0.012586
8.28545 3.17476 4.54167 0.011491 -0.012212 -0.042057
6.90125 5.58361 4.54702 0.015623 0.026969 -0.061635
11.05757 3.17768 4.54767 0.016132 -0.005059 -0.009756
8.28026 7.98157 4.55032 0.000408 0.009237 -0.017723
1.35268 0.78247 4.54723 0.015743 0.014005 -0.002929
5.50815 7.98753 4.54050 -0.000135 0.031888 -0.051529
9.66947 0.78101 4.55354 0.010611 0.008037 -0.018862
6.91435 3.96838 6.79201 -0.019342 0.006769 -0.020238
5.51535 1.55664 6.84128 -0.023240 -0.004179 0.035472
4.12204 3.98904 6.89802 -0.056124 0.020459 0.121065
8.28785 1.56859 6.85589 0.004342 -0.015673 0.027392
5.52688 6.40327 6.81828 -0.027917 0.030470 -0.005275
15.21237 8.77852 6.84690 0.001074 0.018169 0.030082
13.81268 6.39124 6.82926 -0.001801 0.024480 0.035129
12.44130 8.77432 6.84414 -0.005460 0.006089 0.036187
2.73454 1.55782 6.84551 0.010575 0.020960 0.061167
12.42456 3.97472 6.84579 0.003328 0.009910 0.055287
11.05376 1.57236 6.84681 0.007406 0.005584 0.038805
9.67627 3.97380 6.85052 0.016523 0.005822 0.025879
9.66852 8.76833 6.84506 0.001822 0.016136 0.039002
8.29161 6.37694 6.86425 0.035603 0.036575 -0.005631
6.89944 8.77397 6.84369 0.009906 0.025745 0.031260
11.04994 6.37430 6.84743 0.006035 0.011816 0.039045
7.59880 3.54049 9.42903 -0.109383 -0.044598 -0.277343
7.56702 5.07378 9.18329 -0.314739 -0.150382 0.021916
5.35611 4.37386 9.36237 -0.288611 0.036765 -0.167829
4.15861 5.39439 9.31707 -0.070263 -0.045222 -0.103252
6.98215 4.30539 9.43122 0.774207 -0.130347 -0.155519
4.37203 4.44610 9.20119 -0.148324 -0.226652 0.101097
8.68097 4.32550 11.59848 0.412222 -0.367774 0.230893
6.56323 5.52008 11.93604 -0.221959 -0.244043 0.373654
7.27032 4.25136 11.91696 -0.074609 0.862393 0.136107
-----------------------------------------------------------------------------------
total drift: 0.000277 0.000444 0.011478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2981213612 eV
energy without entropy= -455.2993649748 energy(sigma->0) = -455.29853590
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.836
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.197 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.366 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.199 7.838
29 0.366 0.273 7.195 7.834
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.200 7.838
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.195 7.838
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.198 7.836
42 0.367 0.276 7.197 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.200 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.371 0.227 7.212 7.810
50 0.374 0.213 7.210 7.798
51 0.352 0.226 7.181 7.760
52 0.376 0.216 7.206 7.798
53 0.377 0.217 7.217 7.811
54 0.376 0.216 7.201 7.794
55 0.377 0.216 7.210 7.804
56 0.376 0.217 7.200 7.794
57 0.374 0.213 7.207 7.794
58 0.375 0.214 7.206 7.795
59 0.376 0.216 7.201 7.793
60 0.377 0.218 7.205 7.799
61 0.377 0.217 7.199 7.793
62 0.378 0.218 7.208 7.805
63 0.377 0.218 7.199 7.794
64 0.377 0.217 7.200 7.794
65 1.155 0.623 0.352 2.130
66 1.130 0.609 0.338 2.076
67 1.147 0.720 0.344 2.211
68 1.170 0.623 0.349 2.141
69 0.147 0.642 0.000 0.789
70 0.147 0.639 0.000 0.786
71 0.155 0.625 0.000 0.779
72 0.155 0.623 0.000 0.778
73 0.521 0.698 0.110 1.329
--------------------------------------------------
tot 29.42 21.45 462.33 513.19
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): 4817.219
User time (sec): 4632.751
System time (sec): 184.469
Elapsed time (sec): 4820.115
Maximum memory used (kb): 217436.
Average memory used (kb): N/A
Minor page faults: 195618
Major page faults: 0
Voluntary context switches: 3477