./iterations/neb1_max1_image05_iter8_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 2024.09.25 00:28:37
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- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79
19 2.80
4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.80 26 2.80
23 2.80
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.79
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.80
31 2.80
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 36 2.77
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 29 2.77 44 2.77 19 2.77 24 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 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 34 2.76 36 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77 39 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.77 27 2.77 23 2.77 21 2.78
35 2.79 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 46 2.77 32 2.77 26 2.77 19 2.77 22 2.77
39 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
8 2.79 5 2.80 35 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77
26 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77
27 2.78 3 2.79 12 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 34 2.78 26 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 44 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.77 17 2.78
28 2.78 13 2.79 11 2.80 9 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 24 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.84
35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79
57 2.79 20 2.79 51 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.082 0.157- 42 2.77 31 2.77 30 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78
33 2.78 50 2.80 52 2.80 56 2.81
38 0.581 0.831 0.157- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 35 2.77 37 2.77 23 2.77 21 2.77
33 2.77 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.76 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78
35 2.78 63 2.80 57 2.80 59 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78
43 2.78 34 2.78 54 2.82 63 2.82
48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77
37 2.78 54 2.80 59 2.80 52 2.80
49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79
50 2.79 53 2.80 51 2.80
50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.81
51 0.161 0.416 0.238- 67 2.72 68 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 53 2.81
50 2.81 34 2.84 33 2.85
52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.77 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.82
55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.915 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80
39 2.81
58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.666 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80
45 2.80 43 2.82
63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80
47 2.82
64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81
41 2.81
65 0.514 0.365 0.318- 69 0.98 66 1.56 49 2.64
66 0.422 0.526 0.314- 69 0.99 65 1.56 67 2.40 49 2.67 62 2.74
67 0.251 0.454 0.321- 70 0.99 68 1.57 66 2.40 51 2.72
68 0.091 0.560 0.319- 70 0.98 67 1.57 51 2.72
69 0.419 0.442 0.324- 65 0.98 66 0.99
70 0.159 0.460 0.318- 68 0.98 67 0.99
71 0.564 0.448 0.405-
72 0.305 0.578 0.415-
73 0.435 0.447 0.413-
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
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663976220 0.665108820 0.999909920
0.414199770 0.914890500 0.999802330
0.414180400 0.665165800 0.999854420
0.164028090 0.915190970 0.999647550
0.914189740 0.414963550 0.000233050
0.914081160 0.165169640 0.999888900
0.664277680 0.414911090 0.999775710
0.164130820 0.165210280 0.000313150
0.913863450 0.915218040 0.999647410
0.913942980 0.665015720 0.999977370
0.664101540 0.914964300 0.999760860
0.163968540 0.665130130 0.999805660
0.664310790 0.164823280 0.999839170
0.414184940 0.414842020 0.999796350
0.414099410 0.164862210 0.000163020
0.164024390 0.414858710 0.000230370
0.747661630 0.748014170 0.078829960
0.747820520 0.498220070 0.078874390
0.497767620 0.748132860 0.078926460
0.998082470 0.497990460 0.079406420
0.497593760 0.998077040 0.078876940
0.247605450 0.248690260 0.079652200
0.247831350 0.998420780 0.078772410
0.998451110 0.248842340 0.079404870
0.497799010 0.498050830 0.078523150
0.247597050 0.748429150 0.078505070
0.247595690 0.498108880 0.078835720
0.997634430 0.747978690 0.078583650
0.747912850 0.248274100 0.078812530
0.747457830 0.998429480 0.078768480
0.497088150 0.248366320 0.078838100
0.997521360 0.998881080 0.078562400
0.329973320 0.331871370 0.157150440
0.081171590 0.581422010 0.156937650
0.082131100 0.332302010 0.158397190
0.830990350 0.581186730 0.156819260
0.580997150 0.081628440 0.156623550
0.581367720 0.831304840 0.156623380
0.331124260 0.081012010 0.156938010
0.831123930 0.831937000 0.156257790
0.581631010 0.580756140 0.156553720
0.581841680 0.330626210 0.156034000
0.331254730 0.582209110 0.155867460
0.832170090 0.330875230 0.156604030
0.330730570 0.831935020 0.156352830
0.081124060 0.082107620 0.156677500
0.080273680 0.832794810 0.155820270
0.831291490 0.081726040 0.156636730
0.414613570 0.414518050 0.233383530
0.415312420 0.162670790 0.235843090
0.161442170 0.415696500 0.238087940
0.665056140 0.163856800 0.236001890
0.163769270 0.667845690 0.234343710
0.914255910 0.915206170 0.235700680
0.911951060 0.666904460 0.235377270
0.664454250 0.914560270 0.235835640
0.164721990 0.162982910 0.236453050
0.912465210 0.414768990 0.236341500
0.914598260 0.164319820 0.236040920
0.665415110 0.414341180 0.235576200
0.414786100 0.914157420 0.235955930
0.415188960 0.665520360 0.235554920
0.164678420 0.914845930 0.235605140
0.664186640 0.664699500 0.236001330
0.514365520 0.365022890 0.318113200
0.422076770 0.525983160 0.314152640
0.251253720 0.453786110 0.320972030
0.091206780 0.560299940 0.318556800
0.419281000 0.441788730 0.323791820
0.159156890 0.460026580 0.317899020
0.563737390 0.448347390 0.404536590
0.304708100 0.578237830 0.415242360
0.435305590 0.447005810 0.413302400
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 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 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
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 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)
0.66397622 0.66510882 0.99990992
0.41419977 0.91489050 0.99980233
0.41418040 0.66516580 0.99985442
0.16402809 0.91519097 0.99964755
0.91418974 0.41496355 0.00023305
0.91408116 0.16516964 0.99988890
0.66427768 0.41491109 0.99977571
0.16413082 0.16521028 0.00031315
0.91386345 0.91521804 0.99964741
0.91394298 0.66501572 0.99997737
0.66410154 0.91496430 0.99976086
0.16396854 0.66513013 0.99980566
0.66431079 0.16482328 0.99983917
0.41418494 0.41484202 0.99979635
0.41409941 0.16486221 0.00016302
0.16402439 0.41485871 0.00023037
0.74766163 0.74801417 0.07882996
0.74782052 0.49822007 0.07887439
0.49776762 0.74813286 0.07892646
0.99808247 0.49799046 0.07940642
0.49759376 0.99807704 0.07887694
0.24760545 0.24869026 0.07965220
0.24783135 0.99842078 0.07877241
0.99845111 0.24884234 0.07940487
0.49779901 0.49805083 0.07852315
0.24759705 0.74842915 0.07850507
0.24759569 0.49810888 0.07883572
0.99763443 0.74797869 0.07858365
0.74791285 0.24827410 0.07881253
0.74745783 0.99842948 0.07876848
0.49708815 0.24836632 0.07883810
0.99752136 0.99888108 0.07856240
0.32997332 0.33187137 0.15715044
0.08117159 0.58142201 0.15693765
0.08213110 0.33230201 0.15839719
0.83099035 0.58118673 0.15681926
0.58099715 0.08162844 0.15662355
0.58136772 0.83130484 0.15662338
0.33112426 0.08101201 0.15693801
0.83112393 0.83193700 0.15625779
0.58163101 0.58075614 0.15655372
0.58184168 0.33062621 0.15603400
0.33125473 0.58220911 0.15586746
0.83217009 0.33087523 0.15660403
0.33073057 0.83193502 0.15635283
0.08112406 0.08210762 0.15667750
0.08027368 0.83279481 0.15582027
0.83129149 0.08172604 0.15663673
0.41461357 0.41451805 0.23338353
0.41531242 0.16267079 0.23584309
0.16144217 0.41569650 0.23808794
0.66505614 0.16385680 0.23600189
0.16376927 0.66784569 0.23434371
0.91425591 0.91520617 0.23570068
0.91195106 0.66690446 0.23537727
0.66445425 0.91456027 0.23583564
0.16472199 0.16298291 0.23645305
0.91246521 0.41476899 0.23634150
0.91459826 0.16431982 0.23604092
0.66541511 0.41434118 0.23557620
0.41478610 0.91415742 0.23595593
0.41518896 0.66552036 0.23555492
0.16467842 0.91484593 0.23560514
0.66418664 0.66469950 0.23600133
0.51436552 0.36502289 0.31811320
0.42207677 0.52598316 0.31415264
0.25125372 0.45378611 0.32097203
0.09120678 0.56029994 0.31855680
0.41928100 0.44178873 0.32379182
0.15915689 0.46002658 0.31789902
0.56373739 0.44834739 0.40453659
0.30470810 0.57823783 0.41524236
0.43530559 0.44700581 0.41330240
position of ions in cartesian coordinates (Angst):
11.04843508 6.38606684 29.04979357
9.66384082 8.78435485 29.04666782
8.27928974 6.38661394 29.04818116
6.89187814 8.78723982 29.04217109
12.43585954 3.98428782 0.00677066
11.04993574 1.58588238 29.04918289
9.66481879 3.98378412 29.04589444
2.73553682 1.58627259 0.00909776
15.20537762 8.78749974 29.04216702
13.81927538 6.38517294 29.05175315
12.43488578 8.78506344 29.04546302
5.50501821 6.38627145 29.04676456
8.27883667 1.58255680 29.04773811
6.89168278 3.98312094 29.04649409
5.50498400 1.58293058 0.00473612
4.11827037 3.98328119 0.00669280
12.43582847 7.18208562 2.29020037
11.05286902 4.78367836 2.29149116
9.66593659 7.18322522 2.29300392
13.82622533 4.78147375 2.30694792
11.04956203 9.58307348 2.29156525
4.12377875 2.38780870 2.31408842
8.28237674 9.58637391 2.28852840
12.44917232 2.38926890 2.30690289
8.27996744 4.78205340 2.28128680
6.89396304 7.18607006 2.28076153
5.50631013 4.78261077 2.29036771
15.20705514 7.18174496 2.28304447
9.66832975 2.38381292 2.28969398
13.82173364 9.58645744 2.28841422
6.88797268 2.38469837 2.29043685
16.59666634 9.59079350 2.28242710
5.49809337 3.18647519 4.56559911
4.12302497 5.58254485 4.55941705
2.75267876 3.19060999 4.60182020
12.43488610 5.58028580 4.55597753
6.89396028 0.78375847 4.55029169
11.05386221 7.98180405 4.55028675
4.12022747 0.77783980 4.55942751
13.82638860 7.98787376 4.53966548
9.66787715 5.57615148 4.54826296
8.28363013 3.17451974 4.53316384
6.90003491 5.59010222 4.52832545
11.06037653 3.17691071 4.54972458
8.27856664 7.98785475 4.54242662
1.35457378 0.78835934 4.55185906
5.50654242 7.99611006 4.52695447
9.66948957 0.78469558 4.55067460
6.89463905 3.98001033 6.78035414
5.50628449 1.56188958 6.85181029
4.09428581 3.99132526 6.91702859
8.28174266 1.57327710 6.85642381
5.51786249 6.41234500 6.80824969
15.20966299 8.78738577 6.84767294
13.80766130 6.40330775 6.83827710
12.43655653 8.78118413 6.85159385
2.72974375 1.56488642 6.86953110
12.41566132 3.98241974 6.86629030
11.05095784 1.57772281 6.85755773
9.67427009 3.97831211 6.84405649
9.66627761 8.77731615 6.85508856
8.29243703 6.39001826 6.84343826
6.89717557 8.78392691 6.84489727
11.04849894 6.38213674 6.85640754
7.72620498 3.50478073 9.24195531
7.59528403 5.05024669 9.12689149
5.30116529 4.35704406 9.32501121
4.11719498 5.37974052 9.25484296
7.09756002 4.24185077 9.40693291
4.31469071 4.41696216 9.23573286
8.73549113 4.30482399 11.75276312
6.58370050 5.55197183 12.06379155
7.30414366 4.29194276 12.00743103
--------------------------------------------------------------------------------------------------------
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 4686 (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) : 0.4216059E+04 (-0.2538052E+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 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14402.731399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010704 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151247
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400652.35131472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29993904
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00237762
eigenvalues EBANDS = 2462.40869137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.05947155 eV
energy without entropy = 4216.06184917 energy(sigma->0) = 4216.06026409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4322462E+04 (-0.3928808E+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 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14402.731399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010704 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151247
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400652.35131472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29993904
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00137678
eigenvalues EBANDS = -1860.05442513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.40264411 eV
energy without entropy = -106.40126733 energy(sigma->0) = -106.40218519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3210482E+03 (-0.3001523E+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 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14402.731399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010704 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151247
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400652.35131472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29993904
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01196294
eigenvalues EBANDS = -2181.11599886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.45087812 eV
energy without entropy = -427.46284106 energy(sigma->0) = -427.45486576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8453510E+01 (-0.8358899E+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 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14402.731399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010704 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151247
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400652.35131472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29993904
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01293968
eigenvalues EBANDS = -2189.57048539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.90438792 eV
energy without entropy = -435.91732759 energy(sigma->0) = -435.90870114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2730759E+00 (-0.2724043E+00)
number of electron 674.0000008 magnetization 69.8745615
augmentation part 188.3493118 magnetization 53.6298461
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14402.731399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99370E+01 rms(broyden)= 0.99365E+01
rms(prec ) = 0.10012E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151247
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400652.35131472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29993904
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01295729
eigenvalues EBANDS = -2189.84357890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.17746381 eV
energy without entropy = -436.19042110 energy(sigma->0) = -436.18178290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4697580E+02 (-0.1097585E+02)
number of electron 674.0000009 magnetization 67.0856932
augmentation part 199.4487913 magnetization 50.8898871
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.830292 electrons x Angstroem
Tr[quadrupol] -14389.973719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020168 eV
added-field ion interaction 41.899137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72054E+01 rms(broyden)= 0.72047E+01
rms(prec ) = 0.77158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.53118491
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -399792.85865776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79745561
PAW double counting = 52062.89143419 -50354.74513248
entropy T*S EENTRO = 0.01964731
eigenvalues EBANDS = -2959.04869094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20166184 eV
energy without entropy = -389.22130915 energy(sigma->0) = -389.20821094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) :-0.4044504E+03 (-0.4238708E+02)
number of electron 674.0000008 magnetization 65.5345583
augmentation part 181.4132511 magnetization 47.3449861
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.467969 electrons x Angstroem
Tr[quadrupol] -14391.299111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.223895 eV
added-field ion interaction -461.480592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14822E+02 rms(broyden)= 0.14821E+02
rms(prec ) = 0.19948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6077
1.0671 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 890.94772884
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400662.68525287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.78254264
PAW double counting = 55973.84867056 -54298.67039662
entropy T*S EENTRO = -0.00413105
eigenvalues EBANDS = -1949.08228694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -793.65202812 eV
energy without entropy = -793.64789707 energy(sigma->0) = -793.65065110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10043
total energy-change (2. order) : 0.2977530E+03 (-0.1146922E+02)
number of electron 674.0000008 magnetization 62.7144553
augmentation part 196.0454948 magnetization 50.3905049
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.550689 electrons x Angstroem
Tr[quadrupol] -14405.832099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.190337 eV
added-field ion interaction 136.326177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90697E+01 rms(broyden)= 0.90694E+01
rms(prec ) = 0.10260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6292
1.4004 0.3306 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1489.78805612
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400358.48306849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.69291054
PAW double counting = 57884.47921354 -56233.53483862
entropy T*S EENTRO = -0.02385177
eigenvalues EBANDS = -2530.02856847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.89904985 eV
energy without entropy = -495.87519808 energy(sigma->0) = -495.89109926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.8377091E+02 (-0.6681043E+01)
number of electron 674.0000009 magnetization 60.2302377
augmentation part 200.5706298 magnetization 49.0521225
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.094565 electrons x Angstroem
Tr[quadrupol] -14380.560662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction -5.336370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55485E+01 rms(broyden)= 0.55482E+01
rms(prec ) = 0.73213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
1.7038 0.6282 0.3807 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.31558460
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -399731.16108899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.92866565
PAW double counting = 60614.22979585 -58992.90458935
entropy T*S EENTRO = -0.01371291
eigenvalues EBANDS = -2906.73389335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.12814118 eV
energy without entropy = -412.11442828 energy(sigma->0) = -412.12357021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) : 0.1885466E+02 (-0.4137878E+01)
number of electron 674.0000009 magnetization 58.5962710
augmentation part 200.0585148 magnetization 43.6248674
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.255685 electrons x Angstroem
Tr[quadrupol] -14406.417709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.148856 eV
added-field ion interaction -100.368728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43982E+01 rms(broyden)= 0.43978E+01
rms(prec ) = 0.62596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
1.8412 0.6365 0.4290 0.3930 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1253.13463289
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400350.22182141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14558014
PAW double counting = 61150.74106985 -59522.86073999
entropy T*S EENTRO = -0.01962780
eigenvalues EBANDS = -2182.40367106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.27348007 eV
energy without entropy = -393.25385227 energy(sigma->0) = -393.26693747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) : 0.7192857E+01 (-0.2297298E+01)
number of electron 674.0000009 magnetization 56.8660701
augmentation part 199.4715625 magnetization 40.6495955
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.746641 electrons x Angstroem
Tr[quadrupol] -14420.735644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016309 eV
added-field ion interaction -26.539357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43556E+01 rms(broyden)= 0.43554E+01
rms(prec ) = 0.54823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6693
2.1213 0.7146 0.4194 0.4194 0.1250 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.09655059
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400596.61475924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.59909083
PAW double counting = 61613.26636354 -59986.81993175
entropy T*S EENTRO = -0.01154473
eigenvalues EBANDS = -2002.80748981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.08062326 eV
energy without entropy = -386.06907854 energy(sigma->0) = -386.07677502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10011
total energy-change (2. order) : 0.9940899E+01 (-0.7835288E+00)
number of electron 674.0000009 magnetization 55.8337338
augmentation part 200.5155002 magnetization 39.7365245
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.089031 electrons x Angstroem
Tr[quadrupol] -14411.907978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction 3.430250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28424E+01 rms(broyden)= 0.28414E+01
rms(prec ) = 0.36020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6379
2.0644 0.5932 0.5932 0.4189 0.4189 0.1244 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08223468
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400388.65915905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63384450
PAW double counting = 62337.24616079 -60719.80213310
entropy T*S EENTRO = 0.01100976
eigenvalues EBANDS = -2219.86277961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.13972471 eV
energy without entropy = -376.15073447 energy(sigma->0) = -376.14339463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.5700453E+00 (-0.3248574E+00)
number of electron 674.0000009 magnetization 55.1963441
augmentation part 200.8802419 magnetization 39.2214636
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.372931 electrons x Angstroem
Tr[quadrupol] -14406.098781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004069 eV
added-field ion interaction 11.030445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23428E+01 rms(broyden)= 0.23427E+01
rms(prec ) = 0.30041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6007
2.0773 0.5274 0.5274 0.5581 0.3812 0.3812 0.1245 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.67859256
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400263.48922566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.52368594
PAW double counting = 62163.67304941 -60545.14292073
entropy T*S EENTRO = -0.00199402
eigenvalues EBANDS = -2352.02196420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.56967939 eV
energy without entropy = -375.56768537 energy(sigma->0) = -375.56901471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10137
total energy-change (2. order) : 0.1138384E+01 (-0.1295367E+00)
number of electron 674.0000009 magnetization 53.7821913
augmentation part 200.9433030 magnetization 38.0249494
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.418893 electrons x Angstroem
Tr[quadrupol] -14402.759232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005134 eV
added-field ion interaction 12.389887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15312E+01 rms(broyden)= 0.15312E+01
rms(prec ) = 0.18198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.1199 0.7594 0.7594 0.5928 0.4172 0.4172 0.1245 0.2466 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.03696997
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400197.88916284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.91463362
PAW double counting = 62166.46660851 -60548.01946855
entropy T*S EENTRO = -0.01351324
eigenvalues EBANDS = -2416.13846034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.43129557 eV
energy without entropy = -374.41778233 energy(sigma->0) = -374.42679116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.3306768E+01 (-0.1193181E+00)
number of electron 674.0000009 magnetization 51.7506223
augmentation part 201.0889808 magnetization 35.9766142
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.535465 electrons x Angstroem
Tr[quadrupol] -14397.018634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008388 eV
added-field ion interaction 15.837823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12214E+01 rms(broyden)= 0.12213E+01
rms(prec ) = 0.13378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
2.0853 0.9264 0.9264 0.5415 0.5415 0.3644 0.3644 0.1245 0.2346 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.48165166
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400087.52797524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.64378560
PAW double counting = 62250.99172048 -60633.47603734
entropy T*S EENTRO = -0.00892191
eigenvalues EBANDS = -2529.05338450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.73806394 eV
energy without entropy = -377.72914204 energy(sigma->0) = -377.73508997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.5483817E+01 (-0.1212024E+00)
number of electron 674.0000009 magnetization 48.8466761
augmentation part 200.9878599 magnetization 33.5329234
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.735587 electrons x Angstroem
Tr[quadrupol] -14395.604358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015830 eV
added-field ion interaction 43.704191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12879E+01 rms(broyden)= 0.12878E+01
rms(prec ) = 0.15230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6560
1.8348 1.1840 1.1840 0.6789 0.6789 0.3823 0.3823 0.1245 0.3281 0.2504
0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.34057753
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400057.68324657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.35055343
PAW double counting = 62220.97214802 -60602.05675472
entropy T*S EENTRO = -0.01173966
eigenvalues EBANDS = -2590.34451591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22188058 eV
energy without entropy = -383.21014091 energy(sigma->0) = -383.21796735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11308
total energy-change (2. order) :-0.5502623E+01 (-0.2056330E+00)
number of electron 674.0000009 magnetization 46.7215972
augmentation part 200.5402636 magnetization 31.9800735
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.810557 electrons x Angstroem
Tr[quadrupol] -14396.731330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019221 eV
added-field ion interaction 57.832119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93068E+00 rms(broyden)= 0.93065E+00
rms(prec ) = 0.10068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
1.8263 1.8263 0.9181 0.6890 0.6890 0.5635 0.3681 0.3681 0.1245 0.2529
0.2252 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.46511467
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400089.93254520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.87748500
PAW double counting = 62100.08584220 -60477.95553227
entropy T*S EENTRO = -0.00368240
eigenvalues EBANDS = -2577.47228311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.72450381 eV
energy without entropy = -388.72082141 energy(sigma->0) = -388.72327634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) :-0.3129895E+01 (-0.7371946E-01)
number of electron 674.0000009 magnetization 44.6330374
augmentation part 200.4309689 magnetization 30.2603927
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.890261 electrons x Angstroem
Tr[quadrupol] -14396.811739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023187 eV
added-field ion interaction 68.831308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63196E+00 rms(broyden)= 0.63194E+00
rms(prec ) = 0.65512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
1.9226 1.9226 0.8982 0.6637 0.6637 0.6972 0.3913 0.3913 0.3850 0.1245
0.2469 0.2371 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.46033793
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400090.19305622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.60814562
PAW double counting = 62081.96707376 -60459.13510320
entropy T*S EENTRO = -0.01061468
eigenvalues EBANDS = -2589.76227896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.85439843 eV
energy without entropy = -391.84378376 energy(sigma->0) = -391.85086021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.2767567E+01 (-0.4850329E-01)
number of electron 674.0000009 magnetization 41.4367687
augmentation part 200.4619519 magnetization 27.7312083
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.951352 electrons x Angstroem
Tr[quadrupol] -14395.784061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026478 eV
added-field ion interaction 73.554646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65360E+00 rms(broyden)= 0.65360E+00
rms(prec ) = 0.72324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
2.1169 2.1169 0.9032 0.9032 0.7089 0.7089 0.6362 0.3863 0.3863 0.1245
0.3105 0.2481 0.2295 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.18038384
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400067.40185539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.60398124
PAW double counting = 62102.96762337 -60480.60752449
entropy T*S EENTRO = -0.01340227
eigenvalues EBANDS = -2617.56226929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.62196568 eV
energy without entropy = -394.60856341 energy(sigma->0) = -394.61749826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11614
total energy-change (2. order) :-0.3338816E+01 (-0.1034891E+00)
number of electron 674.0000009 magnetization 38.2686057
augmentation part 200.4905247 magnetization 25.6954784
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.987372 electrons x Angstroem
Tr[quadrupol] -14394.741514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028521 eV
added-field ion interaction 70.447607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75504E+00 rms(broyden)= 0.75504E+00
rms(prec ) = 0.88061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7293
2.3038 2.3038 1.0691 1.0691 0.6940 0.6940 0.6116 0.3805 0.3805 0.1245
0.3566 0.2994 0.2426 0.2247 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.07130227
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400051.03621366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.42235636
PAW double counting = 62086.47866467 -60464.40290515
entropy T*S EENTRO = -0.01435868
eigenvalues EBANDS = -2631.69072484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.96078171 eV
energy without entropy = -397.94642304 energy(sigma->0) = -397.95599549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11809
total energy-change (2. order) :-0.2685670E+01 (-0.9512642E-01)
number of electron 674.0000009 magnetization 34.8335376
augmentation part 200.4326163 magnetization 23.4125330
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.970527 electrons x Angstroem
Tr[quadrupol] -14394.573087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027556 eV
added-field ion interaction 60.558656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73600E+00 rms(broyden)= 0.73599E+00
rms(prec ) = 0.86543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
2.5457 2.5457 1.2349 1.2349 0.6679 0.6679 0.5897 0.5897 0.3800 0.3800
0.1245 0.3345 0.2419 0.2332 0.1854 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.18331587
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400056.32485586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.64479919
PAW double counting = 62041.37708106 -60419.18639923
entropy T*S EENTRO = -0.01539940
eigenvalues EBANDS = -2617.53609066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.64645174 eV
energy without entropy = -400.63105233 energy(sigma->0) = -400.64131860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12010
total energy-change (2. order) :-0.2909177E+01 (-0.9733372E-01)
number of electron 674.0000009 magnetization 29.0624913
augmentation part 200.3035720 magnetization 18.9534886
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.859067 electrons x Angstroem
Tr[quadrupol] -14395.598656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021590 eV
added-field ion interaction 51.040667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65822E+00 rms(broyden)= 0.65821E+00
rms(prec ) = 0.77557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
3.9476 2.4189 1.3884 1.3884 0.6745 0.6745 0.6616 0.6616 0.3821 0.3821
0.4218 0.1245 0.2913 0.2486 0.2282 0.1855 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.67129350
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400081.44740316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.52727341
PAW double counting = 61959.68767535 -60337.00231652
entropy T*S EENTRO = -0.01804945
eigenvalues EBANDS = -2584.18519945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.55562901 eV
energy without entropy = -403.53757956 energy(sigma->0) = -403.54961252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12925
total energy-change (2. order) :-0.4284425E+01 (-0.1939773E+00)
number of electron 674.0000009 magnetization 26.3381967
augmentation part 200.0759940 magnetization 18.6952961
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.576767 electrons x Angstroem
Tr[quadrupol] -14397.953352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009732 eV
added-field ion interaction 30.826333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67689E+00 rms(broyden)= 0.67688E+00
rms(prec ) = 0.81656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
4.3830 2.4940 1.4233 1.4233 0.6792 0.6792 0.6497 0.6497 0.4830 0.3816
0.3816 0.1245 0.2843 0.2632 0.2254 0.2254 0.1853 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.46881779
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400132.18804623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.33254236
PAW double counting = 61815.07081652 -60191.58674272
entropy T*S EENTRO = -0.02488456
eigenvalues EBANDS = -2515.12365454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.84005407 eV
energy without entropy = -407.81516951 energy(sigma->0) = -407.83175921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.1520248E+01 (-0.4253893E-01)
number of electron 674.0000009 magnetization 25.6054595
augmentation part 199.9851014 magnetization 19.2415612
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.465059 electrons x Angstroem
Tr[quadrupol] -14400.177323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006327 eV
added-field ion interaction 40.119119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61630E+00 rms(broyden)= 0.61629E+00
rms(prec ) = 0.73003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8013
4.3562 2.4773 1.4180 1.4180 0.6788 0.6788 0.6548 0.6548 0.4894 0.3817
0.3817 0.1245 0.2892 0.2680 0.2321 0.2321 0.1854 0.1939 0.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.76500837
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400161.29834271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10173211
PAW double counting = 61747.62979541 -60123.84789848
entropy T*S EENTRO = -0.02326069
eigenvalues EBANDS = -2495.89843360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36030228 eV
energy without entropy = -409.33704159 energy(sigma->0) = -409.35254871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.4415854E+00 (-0.4801111E-02)
number of electron 674.0000009 magnetization 25.2964027
augmentation part 199.9727759 magnetization 19.2741460
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.454576 electrons x Angstroem
Tr[quadrupol] -14401.093167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006045 eV
added-field ion interaction 47.352556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58143E+00 rms(broyden)= 0.58143E+00
rms(prec ) = 0.67675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
4.3467 2.4671 1.4132 1.4132 0.6799 0.6799 0.4734 0.6567 0.6567 0.5153
0.3817 0.3817 0.1245 0.2851 0.2851 0.2331 0.2331 0.1851 0.1968 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.99872740
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400169.28614626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69386718
PAW double counting = 61731.34117027 -60107.52183590
entropy T*S EENTRO = -0.02428391
eigenvalues EBANDS = -2495.21448373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80188764 eV
energy without entropy = -409.77760374 energy(sigma->0) = -409.79379301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.2506379E+00 (-0.1572936E-02)
number of electron 674.0000009 magnetization 25.5095163
augmentation part 199.9673449 magnetization 19.6526196
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.453362 electrons x Angstroem
Tr[quadrupol] -14401.396979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006013 eV
added-field ion interaction 51.284039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57835E+00 rms(broyden)= 0.57835E+00
rms(prec ) = 0.66980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7978
4.3273 2.4494 1.4043 1.4043 1.1366 0.6829 0.6829 0.6517 0.6517 0.5533
0.3817 0.3817 0.1245 0.2865 0.2865 0.2671 0.2671 0.2244 0.2131 0.1854
0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.93024231
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400172.08994698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.45798215
PAW double counting = 61725.63740235 -60101.81820065
entropy T*S EENTRO = -0.02402678
eigenvalues EBANDS = -2496.35707526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05252556 eV
energy without entropy = -410.02849878 energy(sigma->0) = -410.04451663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) : 0.6786603E-01 (-0.2924922E-03)
number of electron 674.0000009 magnetization 28.4699998
augmentation part 199.9687341 magnetization 22.4915028
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.472708 electrons x Angstroem
Tr[quadrupol] -14401.460696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006537 eV
added-field ion interaction 54.882903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56373E+00 rms(broyden)= 0.56373E+00
rms(prec ) = 0.64758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8724
4.3896 2.9431 2.3499 1.3468 1.3468 0.6869 0.6869 0.6626 0.6626 0.6371
0.6371 0.3805 0.3805 0.3794 0.1245 0.2971 0.2549 0.2419 0.2300 0.1854
0.1943 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.52858284
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400170.74159934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50566806
PAW double counting = 61729.31190214 -60105.49251250
entropy T*S EENTRO = -0.02489559
eigenvalues EBANDS = -2501.28290245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98465953 eV
energy without entropy = -409.95976394 energy(sigma->0) = -409.97636100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15197
total energy-change (2. order) : 0.8123734E+00 (-0.1687345E-01)
number of electron 674.0000009 magnetization 31.8210786
augmentation part 200.0347201 magnetization 24.1448237
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.535795 electrons x Angstroem
Tr[quadrupol] -14399.112565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008399 eV
added-field ion interaction 43.024095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62003E+00 rms(broyden)= 0.62002E+00
rms(prec ) = 0.74109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0007
5.2832 4.9591 2.3804 1.3545 1.3545 0.8647 0.8647 0.6831 0.6831 0.6500
0.6500 0.4881 0.3806 0.3806 0.1245 0.3201 0.3201 0.2482 0.2482 0.2285
0.1855 0.1935 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.66791266
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400145.13839377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36949808
PAW double counting = 61767.42244278 -60143.71961066
entropy T*S EENTRO = -0.02232196
eigenvalues EBANDS = -2514.96291060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17228617 eV
energy without entropy = -409.14996421 energy(sigma->0) = -409.16484552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15927
total energy-change (2. order) : 0.4781655E+00 (-0.1757766E-01)
number of electron 674.0000009 magnetization 36.0162217
augmentation part 200.0622626 magnetization 26.6593360
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.593767 electrons x Angstroem
Tr[quadrupol] -14397.266091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010314 eV
added-field ion interaction 37.049695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65754E+00 rms(broyden)= 0.65753E+00
rms(prec ) = 0.77197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0584
7.2006 4.9979 2.4187 1.3644 1.3644 0.9298 0.9298 0.6801 0.6801 0.6535
0.6535 0.4906 0.3806 0.3806 0.1245 0.3194 0.3194 0.2551 0.2551 0.2271
0.2271 0.1854 0.1937 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.69159750
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400125.52837473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.24780074
PAW double counting = 61775.66425319 -60151.93277627
entropy T*S EENTRO = -0.00993407
eigenvalues EBANDS = -2529.03778435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.69412067 eV
energy without entropy = -408.68418661 energy(sigma->0) = -408.69080932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15454
total energy-change (2. order) : 0.7857798E+00 (-0.1378029E-01)
number of electron 674.0000009 magnetization 26.5710381
augmentation part 200.0450805 magnetization 16.2222606
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.722941 electrons x Angstroem
Tr[quadrupol] -14395.573298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015290 eV
added-field ion interaction 38.638890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73377E+00 rms(broyden)= 0.73377E+00
rms(prec ) = 0.79638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9400
6.7733 2.3175 1.9335 1.5650 1.4062 1.4062 0.9183 0.9183 0.6817 0.6817
0.6266 0.6266 0.5767 0.3804 0.3804 0.1245 0.3358 0.3165 0.2666 0.2457
0.2412 0.2288 0.1855 0.1935 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.27581597
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400103.31071070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.34449879
PAW double counting = 61808.13593361 -60184.40816924
entropy T*S EENTRO = -0.00684990
eigenvalues EBANDS = -2553.14995669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.90834085 eV
energy without entropy = -407.90149096 energy(sigma->0) = -407.90605756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17090
total energy-change (2. order) :-0.2989843E+01 (-0.7851649E-01)
number of electron 674.0000009 magnetization 18.9813215
augmentation part 200.0004162 magnetization 11.5743991
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.384417 electrons x Angstroem
Tr[quadrupol] -14400.804732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004323 eV
added-field ion interaction 33.162407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64375E+00 rms(broyden)= 0.64373E+00
rms(prec ) = 0.72725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
9.3655 2.0574 2.0574 2.2555 1.4745 1.4745 0.9848 0.9848 0.6805 0.6805
0.6168 0.6168 0.5858 0.3805 0.3805 0.3944 0.1245 0.3507 0.3065 0.2472
0.2472 0.2286 0.1855 0.1933 0.2051 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.81030007
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400176.18231659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17340500
PAW double counting = 61709.99513616 -60086.22575161
entropy T*S EENTRO = -0.02002788
eigenvalues EBANDS = -2474.66002667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89818421 eV
energy without entropy = -410.87815632 energy(sigma->0) = -410.89150824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17172
total energy-change (2. order) :-0.1718199E+01 (-0.7908962E-01)
number of electron 674.0000009 magnetization 10.3730122
augmentation part 199.8987386 magnetization 6.4809036
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.038247 electrons x Angstroem
Tr[quadrupol] -14405.305593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 3.755933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63148E+00 rms(broyden)= 0.63145E+00
rms(prec ) = 0.64972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
12.1809 2.3179 2.3179 2.2075 1.5570 1.5570 1.0487 1.0487 0.6808 0.6808
0.6216 0.6216 0.5313 0.5313 0.3807 0.3807 0.3512 0.1245 0.3056 0.2765
0.2457 0.2457 0.2288 0.1935 0.1705 0.1855 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40810674
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400254.43272480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54870785
PAW double counting = 61639.50444292 -60015.80942907
entropy T*S EENTRO = -0.02020303
eigenvalues EBANDS = -2367.02638143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61638351 eV
energy without entropy = -412.59618048 energy(sigma->0) = -412.60964916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16926
total energy-change (2. order) :-0.2407073E+01 (-0.5224329E-01)
number of electron 674.0000009 magnetization 5.7375848
augmentation part 199.8143264 magnetization 4.1725208
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.410778 electrons x Angstroem
Tr[quadrupol] -14410.333620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004937 eV
added-field ion interaction -40.338911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47381E+00 rms(broyden)= 0.47378E+00
rms(prec ) = 0.49982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
13.4969 2.3340 2.3340 2.1895 1.5888 1.5888 1.0326 1.0326 0.6809 0.6809
0.6265 0.6265 0.5111 0.5111 0.3807 0.3807 0.1245 0.3509 0.2918 0.2918
0.2898 0.2479 0.2479 0.2284 0.1702 0.1941 0.1856 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.30836920
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400344.04451719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33360714
PAW double counting = 61583.27290614 -59959.64007695
entropy T*S EENTRO = 0.01596243
eigenvalues EBANDS = -2233.48080501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02345692 eV
energy without entropy = -415.03941935 energy(sigma->0) = -415.02877773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15308
total energy-change (2. order) :-0.8507909E+00 (-0.1239142E-01)
number of electron 674.0000009 magnetization 5.6272676
augmentation part 199.7252271 magnetization 4.6402298
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.644882 electrons x Angstroem
Tr[quadrupol] -14412.738797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012167 eV
added-field ion interaction -61.404181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39804E+00 rms(broyden)= 0.39790E+00
rms(prec ) = 0.44768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
13.6232 2.3420 2.3420 2.1965 1.5958 1.5958 1.0054 1.0054 0.6807 0.6807
0.6324 0.6324 0.4984 0.4984 0.3816 0.3816 0.3479 0.3014 0.3014 0.1245
0.2999 0.2526 0.2516 0.2373 0.2293 0.1934 0.1855 0.1707 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.23586916
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400381.13252392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55102929
PAW double counting = 61557.54877585 -59934.03604464
entropy T*S EENTRO = 0.00977685
eigenvalues EBANDS = -2175.26222770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87424781 eV
energy without entropy = -415.88402466 energy(sigma->0) = -415.87750676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) : 0.3276722E-01 (-0.7576677E-03)
number of electron 674.0000009 magnetization 5.1942985
augmentation part 199.8153929 magnetization 4.2971254
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.627842 electrons x Angstroem
Tr[quadrupol] -14412.597282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011532 eV
added-field ion interaction -59.781699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36552E+00 rms(broyden)= 0.36548E+00
rms(prec ) = 0.41513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
14.3095 2.4186 2.4186 2.0476 1.6146 1.6146 1.0098 1.0098 0.6777 0.6777
0.6339 0.6339 0.6508 0.6508 0.5195 0.5195 0.3807 0.3807 0.1245 0.3422
0.3138 0.2875 0.2459 0.2459 0.2291 0.2129 0.1937 0.1854 0.1704 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.85898586
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400372.78121283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55016903
PAW double counting = 61554.77432274 -59931.29320332
entropy T*S EENTRO = 0.00852294
eigenvalues EBANDS = -2185.17016233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84148059 eV
energy without entropy = -415.85000353 energy(sigma->0) = -415.84432157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12180
total energy-change (2. order) :-0.1882402E+00 (-0.1897885E-02)
number of electron 674.0000009 magnetization 4.3415269
augmentation part 199.8426158 magnetization 3.6061919
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.642097 electrons x Angstroem
Tr[quadrupol] -14412.846644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012062 eV
added-field ion interaction -61.138972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34911E+00 rms(broyden)= 0.34910E+00
rms(prec ) = 0.41157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
15.6096 2.5264 2.5264 1.8100 1.8100 1.6497 1.0065 1.0065 0.9643 0.9643
0.6787 0.6787 0.6175 0.6175 0.5308 0.5308 0.3805 0.3805 0.1245 0.3413
0.3413 0.3177 0.2749 0.2449 0.2449 0.2288 0.2078 0.1935 0.1855 0.1704
0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.50118263
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400369.83852571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28563488
PAW double counting = 61602.29910041 -59979.32331698
entropy T*S EENTRO = 0.00751902
eigenvalues EBANDS = -2186.17241238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02972082 eV
energy without entropy = -416.03723984 energy(sigma->0) = -416.03222716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13100
total energy-change (2. order) :-0.2180778E+00 (-0.3103953E-02)
number of electron 674.0000009 magnetization 3.3498173
augmentation part 199.8497395 magnetization 2.8197254
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.689913 electrons x Angstroem
Tr[quadrupol] -14413.386183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013925 eV
added-field ion interaction -63.633452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31200E+00 rms(broyden)= 0.31199E+00
rms(prec ) = 0.37746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
17.6187 2.3750 2.3750 2.1499 2.1499 1.3548 1.3548 1.3774 0.9183 0.9183
0.6801 0.6801 0.5888 0.5888 0.5917 0.4964 0.4964 0.3803 0.3803 0.3481
0.1245 0.3190 0.2881 0.2286 0.2470 0.2470 0.2405 0.1936 0.1853 0.1853
0.1705 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.00484006
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400369.41216168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93327348
PAW double counting = 61654.33052345 -60031.95297201
entropy T*S EENTRO = 0.00461699
eigenvalues EBANDS = -2183.36701621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24779859 eV
energy without entropy = -416.25241559 energy(sigma->0) = -416.24933759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13864
total energy-change (2. order) :-0.2790841E+00 (-0.4472586E-02)
number of electron 674.0000009 magnetization 2.0444322
augmentation part 199.9814675 magnetization 1.6888618
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.676144 electrons x Angstroem
Tr[quadrupol] -14413.225022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013375 eV
added-field ion interaction -60.346147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26679E+00 rms(broyden)= 0.26676E+00
rms(prec ) = 0.33716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
19.8332 2.3545 2.3545 2.1063 2.1063 1.4824 1.3944 1.3944 0.9036 0.9036
0.6809 0.6809 0.6223 0.6223 0.5685 0.5474 0.5474 0.3805 0.3805 0.3795
0.1245 0.3313 0.3313 0.2984 0.2506 0.2437 0.2437 0.2286 0.1937 0.1854
0.1839 0.1708 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.29269490
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400340.65957948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39128836
PAW double counting = 61676.71809568 -60054.86544779
entropy T*S EENTRO = 0.00371957
eigenvalues EBANDS = -2214.61875127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52688272 eV
energy without entropy = -416.53060229 energy(sigma->0) = -416.52812258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11999
total energy-change (2. order) :-0.6138408E-01 (-0.1562286E-02)
number of electron 674.0000009 magnetization 1.2564990
augmentation part 200.0119935 magnetization 1.1523769
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.701310 electrons x Angstroem
Tr[quadrupol] -14413.389661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014389 eV
added-field ion interaction -60.499793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23688E+00 rms(broyden)= 0.23687E+00
rms(prec ) = 0.30046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
21.0781 2.5058 2.5058 2.0503 2.0503 1.5815 1.3807 1.3807 0.9182 0.9182
0.6823 0.6823 0.7415 0.7415 0.5440 0.5440 0.4907 0.4907 0.3805 0.3805
0.3461 0.3461 0.1245 0.3047 0.2705 0.2449 0.2449 0.2282 0.2370 0.1936
0.1854 0.1837 0.1705 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.13803466
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400332.02609086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23417284
PAW double counting = 61663.46086807 -60041.63968984
entropy T*S EENTRO = 0.00367019
eigenvalues EBANDS = -2222.97032916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58826679 eV
energy without entropy = -416.59193698 energy(sigma->0) = -416.58949019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.5570260E-01 (-0.9319181E-03)
number of electron 674.0000009 magnetization 1.3798704
augmentation part 200.0387495 magnetization 1.4110188
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.691238 electrons x Angstroem
Tr[quadrupol] -14413.089213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013979 eV
added-field ion interaction -57.568479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18955E+00 rms(broyden)= 0.18954E+00
rms(prec ) = 0.23507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
21.0541 2.5052 2.5052 2.0563 2.0563 1.6032 1.4339 1.4339 0.9273 0.9273
0.6831 0.6831 0.7613 0.7613 0.5597 0.5597 0.3804 0.3804 0.4663 0.4663
0.4513 0.3598 0.1245 0.3081 0.2606 0.2606 0.2556 0.2286 0.2433 0.2433
0.1937 0.1854 0.1836 0.1707 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.06975929
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400316.73232162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05644943
PAW double counting = 61664.48626690 -60042.74779103
entropy T*S EENTRO = 0.00286889
eigenvalues EBANDS = -2240.99029856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64396939 eV
energy without entropy = -416.64683829 energy(sigma->0) = -416.64492569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10502
total energy-change (2. order) :-0.1584217E+00 (-0.3556082E-03)
number of electron 674.0000009 magnetization 1.5722011
augmentation part 200.0544801 magnetization 1.5719713
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.653787 electrons x Angstroem
Tr[quadrupol] -14412.588952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012505 eV
added-field ion interaction -52.498803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16460E+00 rms(broyden)= 0.16460E+00
rms(prec ) = 0.20356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
21.1458 2.5331 2.5331 2.0497 2.0497 1.5961 1.4877 1.4877 1.0053 1.0053
0.8207 0.8207 0.6813 0.6813 0.5973 0.5973 0.5414 0.4949 0.4949 0.3804
0.3804 0.3639 0.1245 0.3140 0.3140 0.2998 0.2559 0.2447 0.2447 0.2288
0.2233 0.1937 0.1854 0.1836 0.1706 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.14090858
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400301.41869972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82487302
PAW double counting = 61669.36046070 -60047.66310209
entropy T*S EENTRO = 0.00251914
eigenvalues EBANDS = -2261.26044801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80239108 eV
energy without entropy = -416.80491022 energy(sigma->0) = -416.80323079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) :-0.1018361E+00 (-0.3885722E-03)
number of electron 674.0000009 magnetization 1.7004860
augmentation part 200.0724795 magnetization 1.6508166
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.602117 electrons x Angstroem
Tr[quadrupol] -14411.946350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010606 eV
added-field ion interaction -46.553235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15451E+00 rms(broyden)= 0.15451E+00
rms(prec ) = 0.19205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
21.5207 2.6337 2.6337 2.0562 2.0562 1.5848 1.4384 1.4384 1.2059 1.2059
0.8719 0.8719 0.6808 0.6808 0.5923 0.5923 0.5408 0.5408 0.5396 0.3804
0.3804 0.3915 0.1245 0.3331 0.3331 0.2988 0.2701 0.2455 0.2455 0.2285
0.2347 0.1936 0.1706 0.1717 0.1854 0.1841 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.08837488
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400282.69334289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64731173
PAW double counting = 61670.70840186 -60049.02066026
entropy T*S EENTRO = 0.00280383
eigenvalues EBANDS = -2285.84821364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90422719 eV
energy without entropy = -416.90703101 energy(sigma->0) = -416.90516179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.8190559E-01 (-0.5754234E-03)
number of electron 674.0000009 magnetization 1.5599348
augmentation part 200.0986118 magnetization 1.4595283
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.527588 electrons x Angstroem
Tr[quadrupol] -14411.429123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008143 eV
added-field ion interaction -29.772002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13501E+00 rms(broyden)= 0.13500E+00
rms(prec ) = 0.17010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
22.0014 2.7760 2.7760 2.0753 2.0753 1.5919 1.3768 1.3768 1.3058 1.3058
0.9099 0.9099 0.6811 0.6811 0.6320 0.6320 0.5806 0.5806 0.4843 0.4843
0.3804 0.3804 0.3468 0.3468 0.1245 0.3197 0.2885 0.2529 0.2455 0.2455
0.2283 0.2335 0.1937 0.1854 0.1836 0.1706 0.1720 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.87207094
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400256.95548209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46183948
PAW double counting = 61669.16830958 -60047.48491555
entropy T*S EENTRO = 0.00232263
eigenvalues EBANDS = -2328.26137509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98613277 eV
energy without entropy = -416.98845541 energy(sigma->0) = -416.98690699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) :-0.8588523E-01 (-0.5521873E-03)
number of electron 674.0000009 magnetization 1.8245808
augmentation part 200.1248103 magnetization 1.7063537
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.461067 electrons x Angstroem
Tr[quadrupol] -14410.261949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006219 eV
added-field ion interaction -28.769509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97448E-01 rms(broyden)= 0.97446E-01
rms(prec ) = 0.11880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
21.8735 2.9172 2.9172 2.0782 2.0782 1.9096 1.4691 1.4691 1.2727 1.2727
1.0080 1.0080 0.6816 0.6816 0.7056 0.7056 0.5738 0.5738 0.5150 0.5150
0.3804 0.3804 0.4190 0.1245 0.3314 0.3314 0.2986 0.2986 0.2521 0.2451
0.2451 0.2282 0.2320 0.1937 0.1854 0.1836 0.1706 0.1720 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.87648796
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400231.37551864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26934157
PAW double counting = 61667.21595222 -60045.55877412
entropy T*S EENTRO = 0.00219331
eigenvalues EBANDS = -2354.71279760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07201800 eV
energy without entropy = -417.07421131 energy(sigma->0) = -417.07274910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12592
total energy-change (2. order) :-0.1903537E+00 (-0.1035871E-02)
number of electron 674.0000009 magnetization 2.0425274
augmentation part 200.1491838 magnetization 1.8012482
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.330689 electrons x Angstroem
Tr[quadrupol] -14408.418806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003199 eV
added-field ion interaction -18.660901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67836E-01 rms(broyden)= 0.67831E-01
rms(prec ) = 0.73785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
21.7037 3.2009 3.2009 2.3727 2.0853 2.0853 1.6622 1.6622 1.3014 1.3014
0.9741 0.9741 0.6815 0.6815 0.7004 0.7004 0.5772 0.5772 0.5346 0.5346
0.5272 0.3804 0.3804 0.1245 0.3573 0.3353 0.3353 0.3073 0.2869 0.2508
0.2447 0.2447 0.2283 0.2324 0.1937 0.1854 0.1836 0.1706 0.1720 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.98811608
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400189.35900617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95623794
PAW double counting = 61671.68816455 -60050.04870202
entropy T*S EENTRO = 0.00194377
eigenvalues EBANDS = -2406.70022318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26237173 eV
energy without entropy = -417.26431550 energy(sigma->0) = -417.26301965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13422
total energy-change (2. order) :-0.6483769E-01 (-0.1664401E-02)
number of electron 674.0000009 magnetization 1.3253610
augmentation part 200.1790919 magnetization 0.9582688
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.144404 electrons x Angstroem
Tr[quadrupol] -14405.815935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000610 eV
added-field ion interaction -5.132838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65023E-01 rms(broyden)= 0.65015E-01
rms(prec ) = 0.66184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
22.0550 3.8379 2.8793 2.8793 2.0965 2.0965 1.8359 1.8359 1.3399 1.3399
0.9414 0.9414 0.6815 0.6815 0.7568 0.7568 0.5807 0.5807 0.6234 0.6234
0.4871 0.4871 0.3804 0.3804 0.1245 0.3544 0.3266 0.3266 0.2893 0.2893
0.2503 0.2448 0.2448 0.2282 0.2320 0.1937 0.1854 0.1836 0.1706 0.1720
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.51876884
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400129.24012108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74646973
PAW double counting = 61681.90840792 -60060.30570001
entropy T*S EENTRO = 0.00256907
eigenvalues EBANDS = -2480.16870120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32720942 eV
energy without entropy = -417.32977849 energy(sigma->0) = -417.32806578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) :-0.5455131E-01 (-0.6570541E-03)
number of electron 674.0000009 magnetization 0.7549652
augmentation part 200.1932538 magnetization 0.5004849
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.088059 electrons x Angstroem
Tr[quadrupol] -14404.706207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -2.604579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48848E-01 rms(broyden)= 0.48845E-01
rms(prec ) = 0.50572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
22.3305 4.9369 2.6922 2.0980 2.0980 2.2744 2.2744 1.7016 1.3645 1.3645
0.9173 0.9173 0.8227 0.8227 0.6815 0.6815 0.6958 0.6958 0.5780 0.5780
0.5022 0.5022 0.3804 0.3804 0.3768 0.1245 0.3357 0.3357 0.3093 0.2933
0.2739 0.2503 0.2446 0.2446 0.2282 0.2321 0.1937 0.1854 0.1836 0.1706
0.1720 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04741115
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400103.09293938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62238005
PAW double counting = 61689.14555279 -60067.61475504
entropy T*S EENTRO = 0.00167570
eigenvalues EBANDS = -2508.70218331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38176073 eV
energy without entropy = -417.38343643 energy(sigma->0) = -417.38231930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10985
total energy-change (2. order) :-0.7395099E-01 (-0.3246206E-03)
number of electron 674.0000009 magnetization 0.6296713
augmentation part 200.1996419 magnetization 0.4978843
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.084838 electrons x Angstroem
Tr[quadrupol] -14404.485765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -2.256180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35429E-01 rms(broyden)= 0.35428E-01
rms(prec ) = 0.38487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
22.2873 5.9587 2.5413 2.0983 2.0983 2.2796 2.2796 1.4440 1.4440 1.3684
1.2069 0.9506 0.9506 0.6815 0.6815 0.7964 0.7964 0.5749 0.5749 0.6148
0.6148 0.4964 0.4964 0.3804 0.3804 0.1245 0.3721 0.3341 0.3341 0.3098
0.2888 0.2700 0.2503 0.2447 0.2447 0.2282 0.2321 0.1937 0.1854 0.1836
0.1706 0.1720 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39582616
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400096.79976760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52752930
PAW double counting = 61694.70426070 -60073.24170952
entropy T*S EENTRO = 0.00119143
eigenvalues EBANDS = -2515.25413950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45571171 eV
energy without entropy = -417.45690314 energy(sigma->0) = -417.45610886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11606
total energy-change (2. order) :-0.8970543E-01 (-0.4795224E-03)
number of electron 674.0000009 magnetization 0.5965430
augmentation part 200.2043162 magnetization 0.5074019
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.057610 electrons x Angstroem
Tr[quadrupol] -14403.610538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -3.938502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29929E-01 rms(broyden)= 0.29927E-01
rms(prec ) = 0.33664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
22.2679 7.9253 2.5046 2.5046 2.0996 2.0996 2.2050 1.5427 1.5427 1.3625
1.3625 0.9735 0.9735 0.8950 0.8950 0.6815 0.6815 0.6630 0.6630 0.5773
0.5773 0.5099 0.5099 0.3804 0.3804 0.4339 0.1245 0.3524 0.3291 0.3291
0.3059 0.2905 0.2658 0.2501 0.2446 0.2446 0.2282 0.2322 0.1937 0.1854
0.1836 0.1706 0.1720 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.71361758
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400084.42823072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42809778
PAW double counting = 61703.66618098 -60082.25939424
entropy T*S EENTRO = 0.00113473
eigenvalues EBANDS = -2525.87792056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54541714 eV
energy without entropy = -417.54655187 energy(sigma->0) = -417.54579539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12543
total energy-change (2. order) :-0.9256399E-01 (-0.8554788E-03)
number of electron 674.0000009 magnetization 0.1666319
augmentation part 200.2087534 magnetization 0.0830814
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.019483 electrons x Angstroem
Tr[quadrupol] -14402.543107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.680755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36731E-01 rms(broyden)= 0.36730E-01
rms(prec ) = 0.38524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
22.9347 6.1910 2.0182 2.0182 2.5982 2.3391 1.6207 1.6207 1.1814 1.1814
0.9119 0.9119 0.5828 0.5828 0.6984 0.6609 0.6609 0.5307 0.5307 0.5383
0.4501 0.3747 0.3747 0.3217 0.3217 0.1568 0.1568 0.3110 0.1655 0.1727
0.1836 0.1887 0.1924 0.2865 0.2787 0.2584 0.2467 0.2467 0.2292 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.97145085
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400064.53301809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32525812
PAW double counting = 61711.52984237 -60090.15585420
entropy T*S EENTRO = 0.00109910
eigenvalues EBANDS = -2547.98785659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63798113 eV
energy without entropy = -417.63908023 energy(sigma->0) = -417.63834750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11751
total energy-change (2. order) : 0.1940561E-02 (-0.3663806E-03)
number of electron 674.0000009 magnetization 0.1942454
augmentation part 200.1944493 magnetization 0.1978521
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.067468 electrons x Angstroem
Tr[quadrupol] -14403.262323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -4.008545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20796E-01 rms(broyden)= 0.20794E-01
rms(prec ) = 0.25164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
22.7998 7.5646 2.7739 2.0254 2.0254 1.9984 1.8272 1.8272 1.3031 1.3031
0.8999 0.8999 0.8494 0.5788 0.5788 0.6998 0.6998 0.5866 0.5157 0.5157
0.4558 0.4355 0.3744 0.3466 0.3171 0.3171 0.1596 0.1596 0.3079 0.1655
0.1727 0.1835 0.1893 0.1921 0.2788 0.2767 0.2574 0.2480 0.2450 0.2293
0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64353804
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400080.91480721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38056651
PAW double counting = 61702.54514370 -60081.10856638
entropy T*S EENTRO = 0.00120502
eigenvalues EBANDS = -2529.39421756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63604057 eV
energy without entropy = -417.63724559 energy(sigma->0) = -417.63644225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10969
total energy-change (2. order) :-0.4811166E-01 (-0.1633961E-03)
number of electron 674.0000009 magnetization 0.2037778
augmentation part 200.1895571 magnetization 0.1852442
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.057870 electrons x Angstroem
Tr[quadrupol] -14402.919691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -2.747631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13948E-01 rms(broyden)= 0.13947E-01
rms(prec ) = 0.14744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
22.7540 8.9628 2.7997 2.0209 2.0209 1.9986 1.9986 1.8706 1.3840 1.3840
0.8990 0.8990 0.9128 0.7569 0.7569 0.5778 0.5778 0.5846 0.5325 0.5325
0.4638 0.4638 0.4005 0.3583 0.3457 0.3159 0.3159 0.3060 0.1618 0.1618
0.1655 0.1728 0.1835 0.1897 0.1920 0.2786 0.2682 0.2294 0.2329 0.2460
0.2460 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90448771
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400074.58523098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34365646
PAW double counting = 61700.92584313 -60079.44590397
entropy T*S EENTRO = 0.00113132
eigenvalues EBANDS = -2537.03923320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68415224 eV
energy without entropy = -417.68528356 energy(sigma->0) = -417.68452934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) :-0.4586107E-01 (-0.1385995E-03)
number of electron 674.0000009 magnetization 0.0406826
augmentation part 200.1865656 magnetization 0.0104422
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.049402 electrons x Angstroem
Tr[quadrupol] -14402.541450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction -3.672129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10521E-01 rms(broyden)= 0.10521E-01
rms(prec ) = 0.11339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
22.9512 9.8184 2.7802 1.9949 1.9949 1.9916 1.9916 2.0219 1.5353 1.5353
1.0431 0.8951 0.8951 0.7795 0.7795 0.5928 0.5928 0.5805 0.5805 0.5882
0.4977 0.4977 0.4256 0.3643 0.3643 0.3353 0.3157 0.3157 0.1631 0.1631
0.3037 0.1655 0.1728 0.1835 0.1898 0.1920 0.2753 0.2688 0.2295 0.2330
0.2484 0.2484 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98001667
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400070.34591168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30782017
PAW double counting = 61699.67269639 -60078.16272601
entropy T*S EENTRO = 0.00105944
eigenvalues EBANDS = -2540.39406558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73001330 eV
energy without entropy = -417.73107274 energy(sigma->0) = -417.73036645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10766
total energy-change (2. order) :-0.4042253E-01 (-0.5320091E-04)
number of electron 674.0000009 magnetization -0.0204703
augmentation part 200.1889872 magnetization -0.0230742
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.060821 electrons x Angstroem
Tr[quadrupol] -14402.438714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -5.428298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90369E-02 rms(broyden)= 0.90364E-02
rms(prec ) = 0.10731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
22.9577 10.5890 1.9964 1.9964 2.6788 2.1295 2.1295 2.1365 1.5289 1.5289
1.0946 0.8910 0.8910 0.8400 0.8400 0.5907 0.5907 0.6703 0.6703 0.5779
0.4966 0.4966 0.4294 0.4171 0.3728 0.3587 0.1603 0.1603 0.1655 0.1727
0.1835 0.1898 0.1917 0.3170 0.3170 0.3172 0.3045 0.2766 0.2295 0.2332
0.2463 0.2463 0.2476 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22381041
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400069.31156440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26269258
PAW double counting = 61697.42524642 -60075.91464845
entropy T*S EENTRO = 0.00108117
eigenvalues EBANDS = -2539.66815087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77043583 eV
energy without entropy = -417.77151700 energy(sigma->0) = -417.77079622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.4092251E-01 (-0.4018101E-04)
number of electron 674.0000009 magnetization 0.0643432
augmentation part 200.1908423 magnetization 0.0712946
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.069267 electrons x Angstroem
Tr[quadrupol] -14402.371052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction -6.595449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11077E-01 rms(broyden)= 0.11077E-01
rms(prec ) = 0.15234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
19.4849 8.2544 1.9775 1.9775 2.5002 2.1898 2.1898 1.4565 1.4565 1.3481
0.8170 0.8170 0.7979 0.7979 0.6824 0.6824 0.5309 0.5309 0.5203 0.5203
0.4734 0.4060 0.1250 0.3765 0.3434 0.1658 0.1702 0.1813 0.1813 0.1953
0.2087 0.3099 0.3067 0.2969 0.2885 0.2757 0.2273 0.2594 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.05662731
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400068.61090318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21985112
PAW double counting = 61696.08426581 -60074.57435832
entropy T*S EENTRO = 0.00107600
eigenvalues EBANDS = -2539.19901438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81135834 eV
energy without entropy = -417.81243434 energy(sigma->0) = -417.81171701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.6589948E-02 (-0.1201224E-04)
number of electron 674.0000009 magnetization 0.0535857
augmentation part 200.1899977 magnetization 0.0423840
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.068017 electrons x Angstroem
Tr[quadrupol] -14402.354596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -6.679339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75426E-02 rms(broyden)= 0.75425E-02
rms(prec ) = 0.99065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
19.4032 9.2503 1.9638 1.9638 2.3932 2.3932 2.2793 1.4810 1.4810 1.4916
0.8380 0.8380 0.8257 0.8257 0.6526 0.6526 0.5407 0.5407 0.5825 0.5106
0.5106 0.4671 0.3986 0.1243 0.3684 0.3417 0.1658 0.1699 0.1794 0.1826
0.1937 0.2072 0.3137 0.3021 0.2969 0.2798 0.2274 0.2669 0.2532 0.2456
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.97274194
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400068.90883382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21745829
PAW double counting = 61696.55629717 -60075.04531371
entropy T*S EENTRO = 0.00115486
eigenvalues EBANDS = -2538.82255034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81794829 eV
energy without entropy = -417.81910315 energy(sigma->0) = -417.81833324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) :-0.2228882E-01 (-0.1872884E-04)
number of electron 674.0000009 magnetization 0.0138747
augmentation part 200.1896454 magnetization 0.0052400
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.074896 electrons x Angstroem
Tr[quadrupol] -14402.379581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction -7.354853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48828E-02 rms(broyden)= 0.48824E-02
rms(prec ) = 0.57058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
19.3602 10.0369 2.5312 2.5312 1.9712 1.9712 2.3077 1.4896 1.4896 1.3174
1.3174 0.8497 0.8497 0.7231 0.7231 0.6870 0.6870 0.5293 0.5293 0.5262
0.5262 0.4649 0.4357 0.1182 0.3686 0.3522 0.1658 0.1701 0.1791 0.1827
0.1935 0.2006 0.3147 0.3147 0.2970 0.2892 0.2274 0.2704 0.2551 0.2551
0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.29719945
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400069.83812170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19727747
PAW double counting = 61696.99864260 -60075.49308090
entropy T*S EENTRO = 0.00115664
eigenvalues EBANDS = -2537.21440797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84023712 eV
energy without entropy = -417.84139375 energy(sigma->0) = -417.84062266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10097
total energy-change (2. order) :-0.1336112E-01 (-0.1704512E-04)
number of electron 674.0000009 magnetization 0.0091945
augmentation part 200.1890682 magnetization 0.0081865
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.089536 electrons x Angstroem
Tr[quadrupol] -14402.564411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -6.922584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33325E-02 rms(broyden)= 0.33321E-02
rms(prec ) = 0.43275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3969
19.6711 10.1934 2.5843 2.5843 2.4478 1.9673 1.9673 1.4966 1.4966 1.5710
1.3003 0.8544 0.8544 0.7986 0.7986 0.6615 0.6615 0.5180 0.5180 0.5737
0.5151 0.5151 0.4527 0.4239 0.1231 0.3779 0.3456 0.1658 0.1698 0.1798
0.1824 0.1935 0.2008 0.3140 0.3140 0.2968 0.2859 0.2718 0.2275 0.2546
0.2486 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.72939817
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400072.19536715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18744645
PAW double counting = 61696.77298695 -60075.27234695
entropy T*S EENTRO = 0.00117624
eigenvalues EBANDS = -2535.28798926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85359824 eV
energy without entropy = -417.85477448 energy(sigma->0) = -417.85399032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8669
total energy-change (2. order) :-0.2972022E-02 (-0.5457488E-05)
number of electron 674.0000009 magnetization -0.0133607
augmentation part 200.1888414 magnetization -0.0144260
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.096832 electrons x Angstroem
Tr[quadrupol] -14402.643531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -7.197719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22978E-02 rms(broyden)= 0.22974E-02
rms(prec ) = 0.27917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
19.9104 10.3118 2.8601 2.7133 1.9661 1.9661 2.4580 1.7937 1.4804 1.4804
1.2543 0.8469 0.8469 0.9451 0.9451 0.7120 0.6472 0.6472 0.5265 0.5265
0.5266 0.5266 0.4584 0.4310 0.1236 0.3752 0.3477 0.1658 0.1698 0.1794
0.1826 0.1935 0.2009 0.3168 0.3168 0.2997 0.2934 0.2934 0.2277 0.2687
0.2528 0.2493 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.45422310
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400073.62567132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18650411
PAW double counting = 61696.16933626 -60074.66739506
entropy T*S EENTRO = 0.00116944
eigenvalues EBANDS = -2533.58583410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85657026 eV
energy without entropy = -417.85773970 energy(sigma->0) = -417.85696007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8428
total energy-change (2. order) :-0.1979273E-02 (-0.5938344E-05)
number of electron 674.0000009 magnetization -0.0077011
augmentation part 200.1890377 magnetization -0.0044915
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.104178 electrons x Angstroem
Tr[quadrupol] -14402.695980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction -8.365476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24234E-02 rms(broyden)= 0.24229E-02
rms(prec ) = 0.31028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
14.0310 10.0954 2.9321 2.5785 1.6028 1.6028 1.8651 1.8651 1.7249 1.1710
0.9759 0.9759 0.7208 0.6490 0.6490 0.5971 0.5971 0.6111 0.5155 0.5155
0.4871 0.0791 0.3811 0.3680 0.3488 0.1656 0.1739 0.1703 0.1835 0.1962
0.3218 0.3016 0.2877 0.2261 0.2386 0.2456 0.2456 0.2510 0.2741 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.28642312
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400075.33462833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18608453
PAW double counting = 61695.24743134 -60073.74430740
entropy T*S EENTRO = 0.00121078
eigenvalues EBANDS = -2530.71186088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85854953 eV
energy without entropy = -417.85976031 energy(sigma->0) = -417.85895312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7153
total energy-change (2. order) :-0.5945022E-03 (-0.2001416E-05)
number of electron 674.0000009 magnetization 0.0035449
augmentation part 200.1888705 magnetization 0.0059382
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.106524 electrons x Angstroem
Tr[quadrupol] -14402.688565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction -9.189461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16727E-02 rms(broyden)= 0.16724E-02
rms(prec ) = 0.21136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
13.9660 10.6146 3.3449 2.5764 1.5942 1.5942 1.8575 1.8575 1.7782 1.0598
1.0437 1.0437 0.7882 0.6434 0.6434 0.7051 0.6030 0.6030 0.5143 0.5143
0.4856 0.0814 0.4058 0.3831 0.3730 0.3493 0.1656 0.1701 0.1733 0.1835
0.1964 0.3184 0.3050 0.2906 0.2262 0.2660 0.2693 0.2385 0.2507 0.2450
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.46242375
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400075.91393355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18669061
PAW double counting = 61694.98908371 -60073.48469959
entropy T*S EENTRO = 0.00119745
eigenvalues EBANDS = -2529.31100372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85914403 eV
energy without entropy = -417.86034148 energy(sigma->0) = -417.85954318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6698
total energy-change (2. order) :-0.3366713E-03 (-0.1010716E-05)
number of electron 674.0000009 magnetization 0.0052340
augmentation part 200.1886243 magnetization 0.0052022
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.108067 electrons x Angstroem
Tr[quadrupol] -14402.686289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -9.645013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85553E-03 rms(broyden)= 0.85499E-03
rms(prec ) = 0.94976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
13.9970 10.8870 3.5561 2.5919 1.6004 1.6004 1.8633 1.8633 1.8028 1.3201
1.3201 0.9253 0.9253 0.7015 0.6330 0.6330 0.5804 0.5804 0.5849 0.5849
0.5015 0.5015 0.0873 0.3828 0.3720 0.3491 0.1656 0.1693 0.1727 0.1837
0.1951 0.3209 0.2971 0.2971 0.3010 0.2262 0.2694 0.2645 0.2377 0.2508
0.2454 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.00686203
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400076.27820864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18736200
PAW double counting = 61694.91402069 -60073.40849450
entropy T*S EENTRO = 0.00118848
eigenvalues EBANDS = -2528.49330808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85948070 eV
energy without entropy = -417.86066919 energy(sigma->0) = -417.85987687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6194
total energy-change (2. order) :-0.3299811E-03 (-0.9977260E-06)
number of electron 674.0000009 magnetization 0.0024531
augmentation part 200.1886808 magnetization 0.0014384
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.110053 electrons x Angstroem
Tr[quadrupol] -14402.689378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -10.150676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69734E-03 rms(broyden)= 0.69674E-03
rms(prec ) = 0.84330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
14.0597 10.9558 3.6404 2.6273 1.6117 1.6117 1.8831 1.8831 1.7409 1.4496
1.4496 0.9505 0.9505 0.6075 0.6075 0.7042 0.6206 0.6206 0.6540 0.5570
0.5102 0.5102 0.0918 0.3911 0.3911 0.3758 0.3492 0.1656 0.1690 0.1727
0.1837 0.1943 0.3221 0.3027 0.3027 0.2912 0.2261 0.2696 0.2625 0.2372
0.2510 0.2454 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.50118620
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400076.67769577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18741291
PAW double counting = 61694.66627875 -60073.15923482
entropy T*S EENTRO = 0.00119224
eigenvalues EBANDS = -2527.59004749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85981069 eV
energy without entropy = -417.86100292 energy(sigma->0) = -417.86020810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) :-0.1180347E-03 (-0.5027754E-06)
number of electron 674.0000009 magnetization 0.0017342
augmentation part 200.1886935 magnetization 0.0008632
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.112842 electrons x Angstroem
Tr[quadrupol] -14402.917977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -6.031056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20997E-02 rms(broyden)= 0.20995E-02
rms(prec ) = 0.30838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
14.5236 11.1439 3.7973 2.6406 1.5744 1.5744 1.8874 1.8874 1.7074 1.4617
1.4617 1.0222 1.0222 0.6294 0.6294 0.7018 0.7018 0.6913 0.5685 0.5685
0.5097 0.5013 0.5013 0.0707 0.4028 0.3790 0.3597 0.3354 0.1656 0.1689
0.1723 0.1831 0.1963 0.3053 0.3053 0.2918 0.2918 0.2266 0.2377 0.2454
0.2454 0.2501 0.2629 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.62078762
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400076.86591473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18729457
PAW double counting = 61694.55891496 -60073.05130376
entropy T*S EENTRO = 0.00118438
eigenvalues EBANDS = -2531.52198907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85992872 eV
energy without entropy = -417.86111310 energy(sigma->0) = -417.86032351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) :-0.4229870E-04 (-0.1006172E-06)
number of electron 674.0000009 magnetization -0.0054688
augmentation part 200.1886839 magnetization -0.0062705
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.113287 electrons x Angstroem
Tr[quadrupol] -14403.028629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -4.026797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12612E-02 rms(broyden)= 0.12609E-02
rms(prec ) = 0.18621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
11.7754 8.0993 3.8925 2.1834 2.0375 1.8337 1.8337 1.7107 1.0006 1.0006
1.0923 1.0923 0.7824 0.5768 0.5768 0.6627 0.6627 0.0371 0.6052 0.5669
0.5669 0.5177 0.4642 0.4642 0.3684 0.3552 0.1655 0.1692 0.1841 0.1941
0.3090 0.3090 0.2224 0.2909 0.2836 0.2698 0.2652 0.2360 0.2417 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62504460
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400077.02803675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18731028
PAW double counting = 61694.57465652 -60073.06729607
entropy T*S EENTRO = 0.00118947
eigenvalues EBANDS = -2533.36393638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85997102 eV
energy without entropy = -417.86116049 energy(sigma->0) = -417.86036751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6249
total energy-change (2. order) :-0.1168019E-03 (-0.5125096E-06)
number of electron 674.0000009 magnetization -0.0039375
augmentation part 200.1887789 magnetization -0.0032705
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113623 electrons x Angstroem
Tr[quadrupol] -14403.091532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -3.360723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10276E-02 rms(broyden)= 0.10269E-02
rms(prec ) = 0.14820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
11.7022 8.5075 4.0339 2.2133 2.0311 1.8747 1.8747 1.7158 0.9952 0.9952
1.0806 1.0806 0.8740 0.5756 0.5756 0.6224 0.6224 0.6505 0.6505 0.0180
0.5529 0.5529 0.4764 0.4764 0.3885 0.3639 0.1655 0.1692 0.1844 0.1934
0.3366 0.3109 0.3067 0.2219 0.2326 0.2885 0.2785 0.2691 0.2607 0.2412
0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29111595
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400077.50050939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18735012
PAW double counting = 61694.52835458 -60073.02142085
entropy T*S EENTRO = 0.00120260
eigenvalues EBANDS = -2533.55727814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86008782 eV
energy without entropy = -417.86129042 energy(sigma->0) = -417.86048869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3620
total energy-change (2. order) :-0.4845099E-04 (-0.1270562E-06)
number of electron 674.0000009 magnetization -0.0019921
augmentation part 200.1887448 magnetization -0.0015066
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113747 electrons x Angstroem
Tr[quadrupol] -14403.097371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -3.364364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82546E-03 rms(broyden)= 0.82499E-03
rms(prec ) = 0.12154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
11.6884 8.8024 4.0732 2.4174 1.9180 1.9180 1.7639 1.7639 0.9960 0.9960
1.0668 1.0668 0.9962 0.6898 0.6898 0.5757 0.5757 0.0222 0.6837 0.6352
0.5341 0.5341 0.5204 0.4736 0.4242 0.3835 0.1655 0.1691 0.1860 0.1895
0.3460 0.3258 0.3048 0.3048 0.2223 0.2786 0.2764 0.2340 0.2398 0.2628
0.2606 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28747403
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400077.60758803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18748272
PAW double counting = 61694.54828409 -60073.04129079
entropy T*S EENTRO = 0.00120036
eigenvalues EBANDS = -2533.44679595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86013627 eV
energy without entropy = -417.86133663 energy(sigma->0) = -417.86053639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2758
total energy-change (2. order) :-0.4670428E-04 (-0.3062628E-07)
number of electron 674.0000009 magnetization -0.0005777
augmentation part 200.1887245 magnetization -0.0003791
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113819 electrons x Angstroem
Tr[quadrupol] -14403.099758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -3.366517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42236E-03 rms(broyden)= 0.42146E-03
rms(prec ) = 0.61723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
11.6465 8.8614 4.1868 2.6788 1.9860 1.9860 1.7037 1.7037 0.9883 0.9883
1.2185 1.0809 1.0809 0.7126 0.7126 0.7191 0.5806 0.5806 0.0210 0.6257
0.5922 0.5922 0.5253 0.4615 0.4615 0.3870 0.1655 0.1692 0.1854 0.1854
0.3539 0.3370 0.2199 0.2199 0.3070 0.3070 0.2332 0.2955 0.2783 0.2696
0.2628 0.2452 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28532035
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400077.65116428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18753609
PAW double counting = 61694.58696451 -60073.08003304
entropy T*S EENTRO = 0.00119847
eigenvalues EBANDS = -2533.40110237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86018298 eV
energy without entropy = -417.86138144 energy(sigma->0) = -417.86058247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3157
total energy-change (2. order) :-0.3798267E-04 (-0.4560248E-07)
number of electron 674.0000009 magnetization -0.0008628
augmentation part 200.1886923 magnetization -0.0009256
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.114082 electrons x Angstroem
Tr[quadrupol] -14403.087594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -3.714666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18030E-03 rms(broyden)= 0.17816E-03
rms(prec ) = 0.20633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
11.6895 9.4477 4.4409 2.6945 2.3343 1.7325 1.7325 1.6033 1.6033 1.0000
1.0000 1.0772 1.0772 0.7810 0.6950 0.6950 0.5970 0.5970 0.0110 0.6491
0.6491 0.5746 0.5214 0.4549 0.4549 0.4161 0.3775 0.1655 0.1707 0.1683
0.1837 0.1995 0.3533 0.3345 0.2198 0.3044 0.3044 0.2332 0.2899 0.2781
0.2695 0.2616 0.2441 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93716981
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400077.73770220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18759667
PAW double counting = 61694.61535104 -60073.10851722
entropy T*S EENTRO = 0.00119473
eigenvalues EBANDS = -2532.96641109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86022096 eV
energy without entropy = -417.86141568 energy(sigma->0) = -417.86061920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3170
total energy-change (2. order) :-0.4382203E-04 (-0.4412405E-07)
number of electron 674.0000009 magnetization -0.0010833
augmentation part 200.1886581 magnetization -0.0011100
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.114445 electrons x Angstroem
Tr[quadrupol] -14403.080049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -4.067939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12675E-03 rms(broyden)= 0.12375E-03
rms(prec ) = 0.14503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
9.9554 8.7682 3.9951 2.6577 2.4192 1.9740 1.5850 1.4101 1.4101 1.0192
1.0192 0.8971 0.0014 0.7276 0.5157 0.5157 0.6636 0.5803 0.5803 0.6164
0.6164 0.4471 0.4017 0.1655 0.1707 0.1692 0.1936 0.3545 0.3415 0.3324
0.2294 0.2405 0.2459 0.2527 0.2527 0.2676 0.2845 0.3057 0.2987 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58389458
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400077.90416070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18768515
PAW double counting = 61694.59684924 -60073.09000539
entropy T*S EENTRO = 0.00119486
eigenvalues EBANDS = -2532.44681983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86026478 eV
energy without entropy = -417.86145964 energy(sigma->0) = -417.86066307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3052
total energy-change (2. order) :-0.1533359E-04 (-0.3599326E-07)
number of electron 674.0000009 magnetization -0.0000408
augmentation part 200.1886590 magnetization 0.0000046
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.114687 electrons x Angstroem
Tr[quadrupol] -14403.067824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -4.418728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11889E-03 rms(broyden)= 0.11569E-03
rms(prec ) = 0.14206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
10.1179 8.7478 4.0969 2.9041 2.4250 1.9776 1.5809 1.3992 1.3992 1.3191
0.9891 0.8928 0.0007 0.7231 0.7231 0.6645 0.6645 0.5306 0.5306 0.5774
0.5774 0.4518 0.4518 0.3849 0.1655 0.1690 0.1705 0.1923 0.3432 0.3380
0.3340 0.2228 0.2331 0.2460 0.2532 0.2532 0.3053 0.2999 0.2873 0.2672
0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.23310346
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400077.98609646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18771326
PAW double counting = 61694.57407686 -60073.06717950
entropy T*S EENTRO = 0.00119513
eigenvalues EBANDS = -2532.01419018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86028011 eV
energy without entropy = -417.86147525 energy(sigma->0) = -417.86067849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3068
total energy-change (2. order) :-0.1952676E-04 (-0.3679223E-07)
number of electron 674.0000009 magnetization 0.0016953
augmentation part 200.1886349 magnetization 0.0015436
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.114866 electrons x Angstroem
Tr[quadrupol] -14403.036039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction -5.111077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31245E-03 rms(broyden)= 0.31124E-03
rms(prec ) = 0.45544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
10.1126 8.7622 4.4254 3.1974 2.4132 1.9856 1.9856 1.5671 1.3614 1.3614
0.9430 0.9430 0.8775 0.0003 0.7209 0.6852 0.5347 0.5347 0.6131 0.6131
0.5406 0.5406 0.4444 0.3847 0.1656 0.1699 0.1699 0.1922 0.2054 0.3439
0.3397 0.3231 0.3231 0.3070 0.3042 0.2847 0.2320 0.2677 0.2541 0.2541
0.2526 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.54075320
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400078.03536693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18777192
PAW double counting = 61694.57673072 -60073.06977969
entropy T*S EENTRO = 0.00119464
eigenvalues EBANDS = -2531.27270081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86029964 eV
energy without entropy = -417.86149428 energy(sigma->0) = -417.86069785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2794
total energy-change (2. order) :-0.1630588E-04 (-0.2339156E-07)
number of electron 674.0000009 magnetization 0.0011985
augmentation part 200.1886250 magnetization 0.0007046
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.114981 electrons x Angstroem
Tr[quadrupol] -14403.021969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction -5.459256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37923E-03 rms(broyden)= 0.37824E-03
rms(prec ) = 0.54825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
10.3778 8.7623 4.7509 3.3513 2.4149 2.0250 2.0250 1.5441 1.3749 1.3749
1.0920 0.9488 0.9488 0.0007 0.7069 0.6667 0.6667 0.5312 0.5312 0.6151
0.6151 0.5653 0.4494 0.4494 0.3857 0.1656 0.1696 0.1696 0.1938 0.1938
0.3441 0.3397 0.3397 0.2241 0.3054 0.3013 0.2852 0.2852 0.2677 0.2508
0.2508 0.2435 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.19257426
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400078.09072108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18783438
PAW double counting = 61694.58415991 -60073.07722138
entropy T*S EENTRO = 0.00119265
eigenvalues EBANDS = -2530.86923200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86031595 eV
energy without entropy = -417.86150860 energy(sigma->0) = -417.86071350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2342
total energy-change (2. order) :-0.2569701E-05 (-0.8264821E-08)
number of electron 674.0000009 magnetization 0.0011985
augmentation part 200.1886250 magnetization 0.0007046
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.115036 electrons x Angstroem
Tr[quadrupol] -14403.007688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction -5.805070 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.84675956
Ewald energy TEWEN = 350165.26046399
-Hartree energ DENC = -400078.13361088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18784420
PAW double counting = 61694.57822768 -60073.07130642
entropy T*S EENTRO = 0.00119477
eigenvalues EBANDS = -2530.48052473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86031852 eV
energy without entropy = -417.86151329 energy(sigma->0) = -417.86071677
--------------------------------------------------------------------------------------------------------
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 -73.8442 2 -73.8389 3 -73.8479 4 -73.8314 5 -73.8505
6 -73.8221 7 -73.8407 8 -73.8489 9 -73.8188 10 -73.8373
11 -73.8337 12 -73.8354 13 -73.8238 14 -73.8267 15 -73.8409
16 -73.8329 17 -74.3535 18 -74.3540 19 -74.3619 20 -74.3485
21 -74.3481 22 -74.3533 23 -74.3524 24 -74.3360 25 -74.3592
26 -74.3648 27 -74.3464 28 -74.3332 29 -74.3668 30 -74.3547
31 -74.3276 32 -74.3625 33 -74.3605 34 -74.3298 35 -74.3740
36 -74.3478 37 -74.3343 38 -74.3464 39 -74.3456 40 -74.3399
41 -74.3539 42 -74.3625 43 -74.3651 44 -74.3464 45 -74.3474
46 -74.3518 47 -74.3513 48 -74.3375 49 -73.9733 50 -73.8034
51 -74.0319 52 -73.8175 53 -73.8407 54 -73.8542 55 -73.8375
56 -73.8600 57 -73.8111 58 -73.8293 59 -73.8449 60 -73.8519
61 -73.8651 62 -73.8401 63 -73.8718 64 -73.8587 65 -40.8273
66 -40.6548 67 -39.9670 68 -40.3588 69 -77.4249 70 -76.9169
71 -76.5166 72 -76.5396 73 -94.7930
E-fermi : -0.1872 XC(G=0): -5.1722 alpha+bet : -5.3924
Fermi energy: -0.1871647467
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3000 1.00000
2 -21.9327 1.00000
3 -21.3084 1.00000
4 -20.8871 1.00000
5 -10.4782 1.00000
6 -9.7798 1.00000
7 -9.5594 1.00000
8 -9.1686 1.00000
9 -8.4270 1.00000
10 -7.9488 1.00000
11 -7.9438 1.00000
12 -7.9397 1.00000
13 -7.9381 1.00000
14 -7.9336 1.00000
15 -7.9305 1.00000
16 -7.3294 1.00000
17 -7.2616 1.00000
18 -7.1713 1.00000
19 -7.0122 1.00000
20 -7.0087 1.00000
21 -7.0070 1.00000
22 -6.8758 1.00000
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25 -6.8647 1.00000
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27 -6.8549 1.00000
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31 -6.5834 1.00000
32 -6.5731 1.00000
33 -6.4552 1.00000
34 -6.4062 1.00000
35 -6.4030 1.00000
36 -6.3897 1.00000
37 -6.1211 1.00000
38 -6.1123 1.00000
39 -6.1076 1.00000
40 -6.1069 1.00000
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42 -6.1000 1.00000
43 -6.0984 1.00000
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51 -6.0824 1.00000
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53 -6.0055 1.00000
54 -6.0042 1.00000
55 -5.9461 1.00000
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57 -5.9359 1.00000
58 -5.9306 1.00000
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60 -5.9256 1.00000
61 -5.7845 1.00000
62 -5.7591 1.00000
63 -5.7500 1.00000
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66 -5.7399 1.00000
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69 -5.6156 1.00000
70 -5.6122 1.00000
71 -5.6099 1.00000
72 -5.6079 1.00000
73 -5.5207 1.00000
74 -5.2758 1.00000
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80 -5.1911 1.00000
81 -5.1772 1.00000
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83 -5.1366 1.00000
84 -5.1078 1.00000
85 -5.1055 1.00000
86 -5.1036 1.00000
87 -5.0989 1.00000
88 -5.0754 1.00000
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91 -5.0646 1.00000
92 -5.0644 1.00000
93 -5.0579 1.00000
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260 -1.7364 1.00000
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275 -1.4792 1.00000
276 -1.4751 1.00000
277 -1.4592 1.00000
278 -1.4525 1.00000
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280 -1.4251 1.00000
281 -1.4100 1.00000
282 -1.4024 1.00000
283 -1.3992 1.00000
284 -1.3956 1.00000
285 -1.3747 1.00000
286 -1.3694 1.00000
287 -1.3478 1.00000
288 -1.2630 1.00000
289 -1.2551 1.00000
290 -1.2472 1.00000
291 -1.2402 1.00000
292 -1.2401 1.00000
293 -1.2331 1.00000
294 -1.2235 1.00000
295 -1.1394 1.00000
296 -1.1337 1.00000
297 -1.1273 1.00000
298 -0.9559 1.00000
299 -0.9513 1.00000
300 -0.9130 1.00000
301 -0.7464 1.00000
302 -0.7376 1.00000
303 -0.7274 1.00000
304 -0.7190 1.00000
305 -0.7152 1.00000
306 -0.7118 1.00000
307 -0.6614 1.00000
308 -0.6591 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.63212
E6 (eV) : -19.8906
E8 (eV) : -17.7415
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65222 1353.65222 1353.65222
Ewald 385874.30192385102.89857************ -282.21081 145.08576 156.82620
Hartree396071.53233395447.27246************ -145.39827 117.85534 170.05673
E(xc) -2990.14010 -2990.64316 -3010.06201 -0.53406 0.09478 -0.16448
Local ************************800059.60565 403.44582 -258.54726 -330.03491
n-local 306.61253 307.17835 241.06321 -0.48879 -0.59272 -0.32342
augment 3336.14978 3335.96427 3452.06817 0.89954 -0.43983 -0.02725
Kinetic 9846.80140 9850.97604 10181.49241 24.21183 -4.05119 3.92552
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60941 -39.54506 -26.57707 0.00750 -0.01319 -0.03625
-------------------------------------------------------------------------------------
Total -67.85717 -67.51180 -1.65891 -0.06724 -0.60831 0.22213
in kB -35.15388 -34.97496 -0.85941 -0.03483 -0.31514 0.11508
external pressure = -23.66 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.132E+01 0.847E+00 0.286E+04 0.132E+01 -.820E+00 -.286E+04 0.366E-02 -.266E-01 -.100E+01 -.211E-03 -.507E-03 -.156E-02
-.176E+00 -.176E+01 0.287E+04 0.179E+00 0.176E+01 -.286E+04 -.123E-02 -.552E-03 -.101E+01 -.277E-03 -.521E-04 -.179E-02
-.425E+00 -.531E-01 0.287E+04 0.420E+00 0.685E-01 -.287E+04 0.449E-02 -.164E-01 -.104E+01 -.135E-03 -.388E-03 -.162E-02
-.688E+00 -.189E+01 0.287E+04 0.670E+00 0.189E+01 -.287E+04 0.176E-01 -.164E-02 -.109E+01 0.187E-03 -.167E-03 -.167E-02
-.128E+01 0.579E+00 0.286E+04 0.127E+01 -.601E+00 -.286E+04 0.109E-01 0.207E-01 -.104E+01 -.282E-04 -.104E-03 -.167E-02
-.277E+01 -.146E+01 0.286E+04 0.268E+01 0.142E+01 -.286E+04 0.838E-01 0.447E-01 -.107E+01 0.177E-03 0.497E-03 -.155E-02
-.165E+01 0.312E+00 0.287E+04 0.165E+01 -.336E+00 -.287E+04 0.557E-02 0.213E-01 -.107E+01 -.739E-04 0.149E-03 -.148E-02
-.208E+00 -.120E+01 0.286E+04 0.194E+00 0.121E+01 -.286E+04 0.136E-01 -.918E-02 -.104E+01 -.146E-04 0.358E-03 -.187E-02
-.387E-01 0.320E+00 0.287E+04 0.193E-01 -.284E+00 -.287E+04 0.213E-01 -.341E-01 -.107E+01 0.203E-03 -.125E-03 -.151E-02
0.682E+00 0.226E+01 0.286E+04 -.678E+00 -.219E+01 -.286E+04 -.332E-02 -.623E-01 -.104E+01 0.836E-04 -.520E-03 -.159E-02
0.625E+00 -.470E-01 0.287E+04 -.616E+00 0.524E-01 -.286E+04 -.835E-02 -.647E-02 -.106E+01 -.114E-03 -.311E-04 -.160E-02
0.934E+00 0.107E+01 0.287E+04 -.961E+00 -.103E+01 -.287E+04 0.297E-01 -.406E-01 -.108E+01 0.262E-03 -.439E-03 -.165E-02
0.773E+00 -.392E+00 0.286E+04 -.734E+00 0.342E+00 -.286E+04 -.353E-01 0.495E-01 -.106E+01 -.159E-04 0.629E-03 -.154E-02
0.123E+01 0.696E+00 0.287E+04 -.122E+01 -.722E+00 -.287E+04 -.328E-02 0.254E-01 -.104E+01 0.142E-04 0.205E-03 -.173E-02
0.206E+01 -.361E+00 0.286E+04 -.201E+01 0.333E+00 -.286E+04 -.462E-01 0.253E-01 -.104E+01 -.149E-03 0.551E-03 -.190E-02
0.162E+01 0.121E+01 0.286E+04 -.163E+01 -.120E+01 -.286E+04 0.941E-02 -.460E-02 -.977E+00 0.851E-04 -.523E-04 -.192E-02
0.490E+00 -.129E+01 0.106E+04 -.491E+00 0.127E+01 -.106E+04 0.157E-02 0.167E-01 -.352E+00 0.106E-03 -.289E-03 -.597E-02
-.192E+01 0.657E-01 0.106E+04 0.195E+01 -.579E-01 -.106E+04 -.236E-01 -.337E-02 -.361E+00 -.166E-03 -.190E-03 -.628E-02
-.237E+01 -.235E+01 0.105E+04 0.239E+01 0.236E+01 -.105E+04 -.109E-01 -.291E-02 -.382E+00 -.112E-03 -.491E-03 -.628E-02
0.420E+01 0.243E+00 0.105E+04 -.419E+01 -.256E+00 -.105E+04 -.186E-02 0.112E-01 -.359E+00 -.168E-03 0.935E-04 -.635E-02
-.208E-01 0.182E+01 0.105E+04 0.758E-02 -.181E+01 -.105E+04 0.100E-01 -.736E-02 -.344E+00 0.146E-03 -.714E-04 -.629E-02
0.407E+01 0.430E+01 0.104E+04 -.402E+01 -.426E+01 -.104E+04 -.508E-01 -.293E-01 -.439E+00 -.785E-04 0.271E-03 -.666E-02
0.357E+00 -.105E+01 0.106E+04 -.329E+00 0.110E+01 -.106E+04 -.246E-01 -.379E-01 -.332E+00 -.234E-03 -.831E-04 -.645E-02
0.553E+00 0.126E+01 0.104E+04 -.427E+00 -.120E+01 -.104E+04 -.116E+00 -.527E-01 -.462E+00 -.315E-03 0.288E-03 -.643E-02
-.383E+01 -.498E+00 0.107E+04 0.383E+01 0.506E+00 -.107E+04 0.489E-02 -.287E-03 -.326E+00 0.171E-03 -.553E-04 -.643E-02
-.704E+00 -.498E+01 0.107E+04 0.706E+00 0.494E+01 -.107E+04 0.264E-02 0.474E-01 -.390E+00 0.999E-05 -.275E-03 -.631E-02
0.179E+01 -.689E+00 0.106E+04 -.182E+01 0.671E+00 -.106E+04 0.169E-01 0.189E-01 -.286E+00 0.161E-03 0.170E-03 -.645E-02
0.239E+01 -.321E+01 0.106E+04 -.241E+01 0.316E+01 -.106E+04 0.288E-01 0.475E-01 -.332E+00 -.283E-05 -.126E-03 -.592E-02
-.339E+01 0.257E+01 0.106E+04 0.336E+01 -.256E+01 -.106E+04 0.324E-01 -.138E-01 -.431E+00 0.706E-04 0.327E-03 -.612E-02
-.764E-01 0.120E+01 0.106E+04 0.551E-01 -.119E+01 -.106E+04 0.261E-01 -.675E-02 -.370E+00 0.196E-03 0.331E-04 -.579E-02
-.765E+00 0.474E+01 0.106E+04 0.692E+00 -.475E+01 -.106E+04 0.682E-01 0.664E-02 -.336E+00 0.320E-03 0.312E-03 -.637E-02
-.321E+00 -.194E+01 0.106E+04 0.331E+00 0.196E+01 -.106E+04 -.850E-02 -.198E-01 -.332E+00 -.107E-03 0.886E-04 -.600E-02
0.636E+01 0.152E+02 -.758E+03 -.648E+01 -.151E+02 0.758E+03 0.114E+00 -.776E-01 0.774E-01 0.180E-03 0.351E-03 -.694E-02
0.124E+02 -.102E+02 -.761E+03 -.124E+02 0.102E+02 0.761E+03 0.103E-01 0.719E-01 0.244E+00 -.976E-04 0.271E-03 -.686E-02
0.153E+02 0.991E+01 -.803E+03 -.150E+02 -.975E+01 0.803E+03 -.290E+00 -.152E+00 -.635E-01 -.217E-03 0.443E-03 -.701E-02
0.538E+01 -.531E+01 -.778E+03 -.538E+01 0.530E+01 0.778E+03 0.241E-02 0.165E-01 0.388E+00 0.171E-04 0.525E-04 -.694E-02
-.112E+01 0.150E+02 -.774E+03 0.116E+01 -.150E+02 0.774E+03 -.309E-01 -.907E-02 0.418E+00 0.520E-03 -.160E-04 -.695E-02
-.148E+01 -.201E+01 -.784E+03 0.150E+01 0.202E+01 0.784E+03 -.231E-01 -.837E-03 0.430E+00 0.319E-03 -.450E-03 -.702E-02
0.377E+01 0.104E+02 -.783E+03 -.379E+01 -.104E+02 0.783E+03 0.177E-01 0.360E-01 0.385E+00 0.457E-04 0.502E-04 -.709E-02
0.587E+01 -.609E+01 -.772E+03 -.583E+01 0.611E+01 0.772E+03 -.397E-01 -.141E-01 0.489E+00 0.196E-03 -.142E-03 -.691E-02
-.123E+02 -.838E+01 -.766E+03 0.123E+02 0.835E+01 0.766E+03 0.581E-03 0.382E-01 0.378E+00 0.663E-04 -.271E-03 -.713E-02
-.139E+02 0.113E+02 -.743E+03 0.139E+02 -.114E+02 0.742E+03 -.246E-02 0.950E-01 0.422E+00 0.288E-03 0.497E-04 -.714E-02
-.577E+01 -.134E+02 -.729E+03 0.579E+01 0.135E+02 0.729E+03 -.153E-01 -.337E-01 0.329E+00 0.169E-04 -.953E-05 -.713E-02
-.504E+01 0.456E+01 -.775E+03 0.508E+01 -.463E+01 0.775E+03 -.504E-01 0.788E-01 0.482E+00 -.244E-03 0.137E-03 -.720E-02
-.612E+01 -.105E+02 -.772E+03 0.610E+01 0.105E+02 0.771E+03 0.170E-01 -.234E-01 0.454E+00 -.200E-03 -.417E-03 -.717E-02
0.950E+00 0.101E+01 -.784E+03 -.970E+00 -.967E+00 0.784E+03 0.148E-01 -.393E-01 0.422E+00 -.468E-03 0.694E-04 -.715E-02
0.164E+01 -.151E+02 -.756E+03 -.170E+01 0.152E+02 0.755E+03 0.594E-01 -.636E-01 0.547E+00 -.316E-03 -.137E-03 -.702E-02
-.341E+01 0.512E+01 -.781E+03 0.342E+01 -.512E+01 0.781E+03 -.140E-01 0.444E-02 0.368E+00 -.101E-03 0.273E-04 -.700E-02
-.213E+02 0.294E+02 -.238E+04 0.214E+02 -.296E+02 0.238E+04 -.939E-01 0.284E+00 0.233E+01 0.127E-04 0.244E-04 -.364E-02
0.129E+02 0.742E+02 -.258E+04 -.129E+02 -.746E+02 0.258E+04 -.520E-01 0.364E+00 0.993E+00 0.313E-03 0.266E-03 -.330E-02
0.636E+02 0.410E+02 -.248E+04 -.641E+02 -.414E+02 0.247E+04 0.530E+00 0.397E+00 0.236E+01 -.122E-04 0.400E-03 -.312E-02
-.278E+02 0.608E+02 -.259E+04 0.279E+02 -.609E+02 0.259E+04 -.361E-01 0.107E+00 0.609E+00 0.172E-03 -.469E-04 -.359E-02
0.119E+02 -.851E+02 -.250E+04 -.118E+02 0.856E+02 0.250E+04 -.108E+00 -.523E+00 0.851E+00 -.311E-03 -.187E-04 -.364E-02
0.532E+01 -.214E+02 -.262E+04 -.534E+01 0.215E+02 0.262E+04 0.210E-01 -.229E-01 0.878E+00 -.193E-03 -.144E-03 -.364E-02
0.450E+02 -.468E+02 -.258E+04 -.451E+02 0.471E+02 0.258E+04 0.156E+00 -.266E+00 0.740E+00 0.519E-04 0.380E-04 -.360E-02
0.311E+01 0.948E+01 -.263E+04 -.311E+01 -.951E+01 0.263E+04 0.511E-02 0.429E-01 0.941E+00 0.451E-03 -.249E-03 -.352E-02
0.261E+02 0.362E+02 -.263E+04 -.262E+02 -.365E+02 0.263E+04 0.946E-01 0.247E+00 0.107E+01 -.143E-03 0.295E-03 -.323E-02
0.275E+02 0.970E+01 -.261E+04 -.277E+02 -.971E+01 0.261E+04 0.263E+00 0.180E-01 0.105E+01 -.781E-04 0.348E-03 -.346E-02
-.114E+02 0.197E+02 -.263E+04 0.114E+02 -.197E+02 0.263E+04 -.542E-02 0.170E-01 0.918E+00 -.342E-03 0.734E-04 -.359E-02
-.608E+02 0.129E+02 -.256E+04 0.611E+02 -.129E+02 0.256E+04 -.234E+00 0.177E-01 0.660E+00 0.878E-04 0.937E-06 -.369E-02
-.665E+01 -.346E+01 -.263E+04 0.667E+01 0.346E+01 0.263E+04 -.217E-01 0.247E-02 0.944E+00 0.114E-03 -.300E-03 -.336E-02
-.431E+02 -.666E+02 -.255E+04 0.432E+02 0.667E+02 0.255E+04 -.135E+00 -.565E-01 0.334E+00 0.720E-05 -.239E-03 -.363E-02
-.157E+01 -.348E+02 -.262E+04 0.162E+01 0.348E+02 0.262E+04 -.576E-01 -.218E-01 0.918E+00 -.373E-03 -.194E-03 -.349E-02
-.155E+02 -.251E+02 -.262E+04 0.155E+02 0.251E+02 0.262E+04 0.161E-01 0.500E-02 0.944E+00 0.258E-03 -.268E-03 -.352E-02
-.598E+02 0.771E+02 -.284E+03 0.649E+02 -.833E+02 0.283E+03 -.508E+01 0.620E+01 0.132E+01 0.104E-04 -.244E-04 0.353E-04
-.489E+02 -.759E+02 -.276E+03 0.526E+02 0.824E+02 0.273E+03 -.381E+01 -.652E+01 0.220E+01 0.267E-05 0.193E-04 0.358E-04
-.453E+02 0.855E+01 -.310E+03 0.530E+02 -.930E+01 0.311E+03 -.773E+01 0.713E+00 -.720E+00 -.206E-04 -.157E-06 0.642E-04
0.346E+02 -.882E+02 -.313E+03 -.365E+02 0.959E+02 0.314E+03 0.185E+01 -.788E+01 -.174E+00 -.296E-04 0.187E-04 0.786E-04
0.543E+00 0.344E+02 -.175E+04 -.380E+02 -.359E+02 0.177E+04 0.376E+02 0.155E+01 -.158E+02 -.116E-03 0.238E-05 0.168E-03
0.147E+03 0.435E+02 -.187E+04 -.175E+03 -.772E+02 0.188E+04 0.279E+02 0.337E+02 -.407E+01 -.186E-03 0.479E-05 0.547E-03
-.308E+03 0.340E+02 -.145E+04 0.356E+03 -.350E+02 0.144E+04 -.487E+02 0.110E+01 0.850E+01 0.630E-03 0.360E-04 0.116E-02
0.150E+03 -.245E+03 -.146E+04 -.176E+03 0.287E+03 0.146E+04 0.260E+02 -.422E+02 -.240E+01 -.338E-03 0.597E-03 0.133E-02
0.874E+02 0.206E+03 -.151E+04 -.911E+02 -.212E+03 0.151E+04 0.379E+01 0.694E+01 -.207E+01 -.351E-04 -.399E-04 0.133E-02
-----------------------------------------------------------------------------------------------
-.320E+02 0.590E+01 0.137E+02 -.270E-12 -.398E-12 0.207E-10 0.320E+02 -.590E+01 -.134E+02 -.720E-04 0.618E-03 -.291E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04844 6.38607 29.04979 0.001336 -0.000569 -0.019240
9.66384 8.78435 29.04667 0.000983 -0.001860 -0.014269
8.27929 6.38661 29.04818 -0.000777 -0.001341 -0.029550
6.89188 8.78724 29.04217 -0.000020 -0.001409 -0.025009
12.43586 3.98429 0.00677 0.000603 -0.001539 -0.015185
11.04994 1.58588 29.04918 -0.001846 -0.001934 -0.022982
9.66482 3.98378 29.04589 0.000090 -0.002490 -0.024811
2.73554 1.58627 0.00910 -0.000757 -0.001339 -0.016352
15.20538 8.78750 29.04217 0.001949 0.001760 -0.021146
13.81928 6.38517 29.05175 0.000559 0.002396 -0.018235
12.43489 8.78506 29.04546 0.000863 -0.001102 -0.020902
5.50502 6.38627 29.04676 0.002854 -0.000485 -0.023858
8.27884 1.58256 29.04774 0.003288 -0.000562 -0.024441
6.89168 3.98312 29.04649 0.002458 -0.000074 -0.018163
5.50498 1.58293 0.00474 0.003376 -0.002593 -0.018157
4.11827 3.98328 0.00669 0.002111 -0.000513 -0.023091
12.43583 7.18209 2.29020 0.000771 -0.000362 0.023586
11.05287 4.78368 2.29149 0.003176 0.004297 0.015068
9.66594 7.18323 2.29300 0.001156 0.003714 0.016017
13.82623 4.78147 2.30695 0.008062 -0.001819 0.034067
11.04956 9.58307 2.29157 -0.002911 0.002358 0.022515
4.12378 2.38781 2.31409 -0.003811 0.008381 0.024742
8.28238 9.58637 2.28853 0.003190 0.003541 0.019623
12.44917 2.38927 2.30690 0.008988 0.007151 0.027232
8.27997 4.78205 2.28129 0.004626 0.007671 0.010360
6.89396 7.18607 2.28076 0.004952 0.003221 0.014321
5.50631 4.78261 2.29037 -0.008524 0.000749 0.026093
15.20706 7.18174 2.28304 0.002955 -0.004601 0.022453
9.66833 2.38381 2.28969 0.004109 -0.000898 0.015261
13.82173 9.58646 2.28841 0.004933 0.004795 0.013291
6.88797 2.38470 2.29044 -0.004080 0.004568 0.017546
16.59667 9.59079 2.28243 0.001546 0.003459 0.015366
5.49809 3.18648 4.56560 -0.008491 -0.000026 -0.021581
4.12302 5.58254 4.55942 0.000484 0.007038 -0.008438
2.75268 3.19061 4.60182 0.004264 0.008497 0.001509
12.43489 5.58029 4.55598 0.000866 0.004602 0.000577
6.89396 0.78376 4.55029 0.004444 0.007585 -0.006980
11.05386 7.98180 4.55029 0.002986 0.008997 -0.005971
4.12023 0.77784 4.55943 0.000054 0.007441 -0.000856
13.82639 7.98787 4.53967 0.001706 0.004472 -0.001668
9.66788 5.57615 4.54826 0.002177 0.009345 -0.014144
8.28363 3.17452 4.53316 -0.002817 0.012440 -0.001909
6.90003 5.59010 4.52833 -0.003034 0.001157 0.001579
11.06038 3.17691 4.54972 -0.005874 0.009450 -0.002232
8.27857 7.98785 4.54243 0.002117 0.004586 -0.007248
1.35457 0.78836 4.55186 -0.004781 0.002583 -0.006124
5.50654 7.99611 4.52695 -0.001037 -0.001408 -0.000910
9.66949 0.78470 4.55067 -0.001060 0.005404 -0.007756
6.89464 3.98001 6.78035 0.002968 0.003918 -0.031087
5.50628 1.56189 6.85181 0.000687 0.014328 -0.008647
4.09429 3.99133 6.91703 0.013420 -0.002441 -0.004128
8.28174 1.57328 6.85642 -0.003767 0.021684 -0.008583
5.51786 6.41235 6.80825 -0.001023 -0.001032 0.010279
15.20966 8.78739 6.84767 -0.003319 0.008168 -0.013184
13.80766 6.40331 6.83828 -0.001491 0.003710 -0.001421
12.43656 8.78118 6.85159 0.001483 0.011060 -0.010003
2.72974 1.56489 6.86953 -0.006821 0.002945 -0.011203
12.41566 3.98242 6.86629 -0.004769 0.006623 -0.013284
11.05096 1.57772 6.85756 -0.011173 0.010526 -0.013027
9.67427 3.97831 6.84406 -0.026737 0.016207 0.004151
9.66628 8.77732 6.85509 -0.003988 0.004768 -0.015465
8.29244 6.39002 6.84344 -0.019548 -0.013289 0.011491
6.89718 8.78393 6.84490 -0.005421 0.000632 -0.013791
11.04850 6.38214 6.85641 -0.007356 0.010493 -0.015600
7.72620 3.50478 9.24196 -0.025305 -0.046041 -0.059769
7.59528 5.05025 9.12689 -0.053942 -0.052436 0.025948
5.30117 4.35704 9.32501 -0.026187 -0.041926 0.023428
4.11719 5.37974 9.25484 -0.025865 -0.143168 -0.014631
7.09756 4.24185 9.40693 0.077125 0.007949 0.041478
4.31469 4.41696 9.23573 -0.011888 -0.035691 -0.089615
8.73549 4.30482 11.75276 -0.145715 0.064573 0.220290
6.58370 5.55197 12.06379 0.157544 -0.121656 0.051049
7.30414 4.29194 12.00743 0.092873 0.145364 0.035321
-----------------------------------------------------------------------------------
total drift: -0.000044 0.000490 -0.006610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4924358939 eV
energy without entropy= -455.4936306667 energy(sigma->0) = -455.49283415
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.214 7.202 7.792
2 0.375 0.214 7.202 7.791
3 0.375 0.215 7.202 7.792
4 0.375 0.213 7.204 7.792
5 0.376 0.215 7.201 7.792
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.202 7.791
8 0.376 0.215 7.201 7.792
9 0.374 0.213 7.205 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.203 7.791
13 0.375 0.214 7.204 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.214 7.202 7.792
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.198 7.836
19 0.366 0.273 7.197 7.836
20 0.365 0.273 7.198 7.835
21 0.365 0.273 7.198 7.835
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 7.837
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.200 7.837
29 0.366 0.274 7.195 7.835
30 0.365 0.272 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 0.275 7.195 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.271 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.837
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.370 0.226 7.212 7.807
50 0.374 0.212 7.211 7.796
51 0.352 0.226 7.182 7.761
52 0.376 0.215 7.207 7.797
53 0.377 0.217 7.215 7.809
54 0.376 0.216 7.201 7.793
55 0.377 0.216 7.209 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.205 7.800
61 0.377 0.216 7.199 7.792
62 0.379 0.218 7.208 7.805
63 0.377 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.155 0.627 0.350 2.132
66 1.145 0.624 0.344 2.113
67 1.147 0.671 0.341 2.160
68 1.164 0.620 0.346 2.130
69 0.147 0.641 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.623 0.000 0.778
73 0.522 0.695 0.110 1.326
--------------------------------------------------
tot 29.42 21.39 462.32 513.12
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): 6375.086
User time (sec): 5125.486
System time (sec): 1249.600
Elapsed time (sec): 6379.657
Maximum memory used (kb): 221952.
Average memory used (kb): N/A
Minor page faults: 197243
Major page faults: 0
Voluntary context switches: 3130