iterations/neb1_max1_image05_iter5_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.24 14:02:28
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 2.79 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 2.79 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 2.79 26 2.79
23 2.80
5 0.914 0.415 0.000- 16 2.77 6 2.77 8 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 8 2.77 9 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 28 2.80 30 2.80
32 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 9 2.77 4 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 14 2.77 7 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 2.80
17 0.748 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78
36 2.78 10 2.79 1 2.79 11 2.80
18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 29 2.77 19 2.77 24 2.77 44 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 17 2.77 41 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 19 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.78
39 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 2.80 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 46 2.77 26 2.77 19 2.77 22 2.77
39 2.77 8 2.79 2 2.79 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 2.78 7 2.79 14 2.79 3 2.79
26 0.248 0.748 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.78
27 2.78 3 2.79 12 2.79 4 2.79
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 26 2.78 34 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 18 2.77 44 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 2.78 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 25 2.77 21 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 2.78 24 2.78 46 2.78
28 2.78 6 2.79 4 2.79 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.78 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 33 2.76 20 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78
47 2.78 28 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 51 2.79 20 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.082 0.157- 42 2.77 30 2.77 31 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 37 2.77 35 2.77 23 2.77 21 2.78
33 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 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 48 2.76 49 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 39 2.76 23 2.76 43 2.77 46 2.77 26 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 2.78 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 63 2.77 52 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 2.78 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 1.55 49 2.64
66 0.422 0.526 0.314- 69 0.99 65 1.55 67 2.40 49 2.67 62 2.74
67 0.251 0.454 0.321- 70 0.99 68 1.56 66 2.40 51 2.72
68 0.091 0.560 0.319- 70 0.98 67 1.56 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 0.563 0.448 0.404-
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)
0.663976460 0.665110960 0.999924650
0.414198460 0.914895880 0.999814130
0.414182820 0.665169710 0.999875250
0.164029150 0.915195160 0.999665980
0.914190400 0.414968200 0.000245740
0.914085650 0.165174940 0.999905870
0.664277970 0.414916900 0.999793760
0.164133480 0.165214160 0.000326240
0.913865580 0.915214350 0.999663570
0.913947800 0.665011870 0.999992210
0.664101700 0.914967990 0.999777040
0.163965950 0.665131710 0.999823820
0.664306100 0.164826490 0.999857000
0.414182410 0.414843950 0.999810950
0.414093670 0.164868580 0.000177240
0.164022610 0.414861870 0.000247520
0.747663220 0.748017520 0.078808690
0.747823500 0.498212310 0.078858360
0.497771240 0.748128140 0.078909560
0.998064370 0.497997720 0.079376730
0.497603450 0.998075860 0.078856350
0.247623030 0.248671650 0.079628240
0.247829430 0.998417770 0.078753560
0.998443220 0.248829480 0.079380770
0.497799690 0.498036970 0.078510920
0.247593500 0.748423910 0.078490440
0.247616280 0.498111680 0.078811430
0.997625880 0.747992510 0.078562570
0.747905020 0.248281090 0.078797240
0.747455610 0.998420640 0.078754060
0.497103740 0.248359800 0.078820310
0.997526840 0.998874860 0.078546600
0.329990530 0.331872610 0.157166760
0.081179480 0.581411940 0.156948010
0.082131850 0.332286990 0.158399180
0.830994470 0.581181310 0.156821200
0.581000220 0.081616040 0.156629420
0.581373800 0.831290280 0.156629080
0.331133210 0.080999240 0.156940500
0.831126710 0.831930810 0.156260640
0.581635910 0.580741390 0.156565230
0.581863100 0.330603360 0.156034550
0.331260980 0.582212820 0.155867630
0.832188570 0.330860490 0.156607450
0.330734180 0.831925090 0.156360340
0.081135460 0.082104610 0.156682850
0.080277850 0.832797690 0.155823010
0.831299130 0.081718260 0.156643590
0.414614750 0.414512430 0.233405110
0.415329500 0.162643170 0.235845910
0.161423040 0.415701890 0.238090120
0.665085570 0.163815820 0.236006330
0.163769980 0.667848320 0.234337140
0.914270480 0.915192620 0.235707560
0.911961300 0.666898150 0.235377060
0.664463600 0.914542670 0.235840180
0.164737010 0.162977340 0.236457260
0.912478300 0.414758330 0.236347260
0.914627480 0.164303230 0.236047150
0.665478990 0.414313660 0.235572890
0.414798890 0.914148600 0.235963640
0.415209570 0.665548160 0.235548510
0.164690080 0.914845730 0.235612100
0.664209000 0.664680940 0.236009010
0.514176120 0.365209580 0.318166930
0.422076310 0.525782430 0.314173960
0.251133450 0.453824890 0.320953310
0.091269850 0.560254920 0.318563790
0.419308430 0.441929750 0.323743360
0.159129240 0.460310990 0.317954600
0.563373620 0.448148040 0.404458710
0.304775360 0.577939070 0.415227440
0.435440560 0.447411100 0.413225730
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)
0.66397646 0.66511096 0.99992465
0.41419846 0.91489588 0.99981413
0.41418282 0.66516971 0.99987525
0.16402915 0.91519516 0.99966598
0.91419040 0.41496820 0.00024574
0.91408565 0.16517494 0.99990587
0.66427797 0.41491690 0.99979376
0.16413348 0.16521416 0.00032624
0.91386558 0.91521435 0.99966357
0.91394780 0.66501187 0.99999221
0.66410170 0.91496799 0.99977704
0.16396595 0.66513171 0.99982382
0.66430610 0.16482649 0.99985700
0.41418241 0.41484395 0.99981095
0.41409367 0.16486858 0.00017724
0.16402261 0.41486187 0.00024752
0.74766322 0.74801752 0.07880869
0.74782350 0.49821231 0.07885836
0.49777124 0.74812814 0.07890956
0.99806437 0.49799772 0.07937673
0.49760345 0.99807586 0.07885635
0.24762303 0.24867165 0.07962824
0.24782943 0.99841777 0.07875356
0.99844322 0.24882948 0.07938077
0.49779969 0.49803697 0.07851092
0.24759350 0.74842391 0.07849044
0.24761628 0.49811168 0.07881143
0.99762588 0.74799251 0.07856257
0.74790502 0.24828109 0.07879724
0.74745561 0.99842064 0.07875406
0.49710374 0.24835980 0.07882031
0.99752684 0.99887486 0.07854660
0.32999053 0.33187261 0.15716676
0.08117948 0.58141194 0.15694801
0.08213185 0.33228699 0.15839918
0.83099447 0.58118131 0.15682120
0.58100022 0.08161604 0.15662942
0.58137380 0.83129028 0.15662908
0.33113321 0.08099924 0.15694050
0.83112671 0.83193081 0.15626064
0.58163591 0.58074139 0.15656523
0.58186310 0.33060336 0.15603455
0.33126098 0.58221282 0.15586763
0.83218857 0.33086049 0.15660745
0.33073418 0.83192509 0.15636034
0.08113546 0.08210461 0.15668285
0.08027785 0.83279769 0.15582301
0.83129913 0.08171826 0.15664359
0.41461475 0.41451243 0.23340511
0.41532950 0.16264317 0.23584591
0.16142304 0.41570189 0.23809012
0.66508557 0.16381582 0.23600633
0.16376998 0.66784832 0.23433714
0.91427048 0.91519262 0.23570756
0.91196130 0.66689815 0.23537706
0.66446360 0.91454267 0.23584018
0.16473701 0.16297734 0.23645726
0.91247830 0.41475833 0.23634726
0.91462748 0.16430323 0.23604715
0.66547899 0.41431366 0.23557289
0.41479889 0.91414860 0.23596364
0.41520957 0.66554816 0.23554851
0.16469008 0.91484573 0.23561210
0.66420900 0.66468094 0.23600901
0.51417612 0.36520958 0.31816693
0.42207631 0.52578243 0.31417396
0.25113345 0.45382489 0.32095331
0.09126985 0.56025492 0.31856379
0.41930843 0.44192975 0.32374336
0.15912924 0.46031099 0.31795460
0.56337362 0.44814804 0.40445871
0.30477536 0.57793907 0.41522744
0.43544056 0.44741110 0.41322573
position of ions in cartesian coordinates (Angst):
11.04844960 6.38608739 29.05022151
9.66385612 8.78440651 29.04701064
8.27933825 6.38665148 29.04878632
6.89191311 8.78728005 29.04270652
12.43589264 3.98433246 0.00713934
11.05001490 1.58593327 29.04967591
9.66485421 3.98383991 29.04641884
2.73558782 1.58630985 0.00947806
15.20538078 8.78746431 29.04263651
13.81930747 6.38513598 29.05218429
12.43490801 8.78509887 29.04593308
5.50499825 6.38628662 29.04729216
8.27880247 1.58258762 29.04825612
6.89166543 3.98313947 29.04691825
5.50495567 1.58299175 0.00514925
4.11826816 3.98331153 0.00719105
12.43586466 7.18211778 2.28958242
11.05285904 4.78360385 2.29102545
9.66595056 7.18317990 2.29251294
13.82606490 4.78154346 2.30608535
11.04966292 9.58306215 2.29096706
4.12387049 2.38763001 2.31339232
8.28233877 9.58634501 2.28798076
12.44901355 2.38914542 2.30620272
8.27989815 4.78192032 2.28093149
6.89389464 7.18601975 2.28033649
5.50655393 4.78263765 2.28966203
15.20703696 7.18187765 2.28243204
9.66828169 2.38388003 2.28924977
13.82166003 9.58637257 2.28799529
6.88810938 2.38463577 2.28992001
16.59669262 9.59073378 2.28196808
5.49829104 3.18648709 4.56607325
4.12305663 5.58244817 4.55971803
2.75260381 3.19046578 4.60187802
12.43490173 5.58023376 4.55603389
6.89392558 0.78363942 4.55046222
11.05384890 7.98166426 4.55045235
4.12025590 0.77771719 4.55949985
13.82638511 7.98781433 4.53974828
9.66784971 5.57600986 4.54859735
8.28374094 3.17430034 4.53317982
6.90012477 5.59013785 4.52833039
11.06049971 3.17676919 4.54982394
8.27855161 7.98775941 4.54264480
1.35468349 0.78833044 4.55201449
5.50660462 7.99613771 4.52703407
9.66953114 0.78462088 4.55087390
6.89462097 3.97995637 6.78098109
5.50632075 1.56162439 6.85189222
4.09410359 3.99137702 6.91709193
8.28184177 1.57288363 6.85655281
5.51788494 6.41237025 6.80805881
15.20974941 8.78725567 6.84787282
13.80773985 6.40324716 6.83827100
12.43656262 8.78101515 6.85172575
2.72987940 1.56483294 6.86965341
12.41574735 3.98231739 6.86645764
11.05118983 1.57756352 6.85773873
9.67482577 3.97804787 6.84396033
9.66637052 8.77723147 6.85531256
8.29281964 6.39028518 6.84325203
6.89730373 8.78392499 6.84509947
11.04864395 6.38195854 6.85663067
7.72514003 3.50657324 9.24351629
7.59416619 5.04831938 9.12751089
5.30004684 4.35741640 9.32446735
4.11764467 5.37930826 9.25504603
7.09864587 4.24320478 9.40552503
4.31596077 4.41969293 9.23734759
8.73035296 4.30290992 11.75050052
6.58279004 5.54910328 12.06335808
7.30788676 4.29583416 12.00520358
--------------------------------------------------------------------------------------------------------
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 4689 (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) : 0.4217015E+04 (-0.2538136E+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] -14403.640035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010702 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151455
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400666.72532091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37684438
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00239034
eigenvalues EBANDS = 2461.75761307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.01493630 eV
energy without entropy = 4217.01732664 energy(sigma->0) = 4217.01573308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4323248E+04 (-0.3928299E+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] -14403.640035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010702 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151455
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400666.72532091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37684438
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00244266
eigenvalues EBANDS = -1861.49046304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.23319212 eV
energy without entropy = -106.23074946 energy(sigma->0) = -106.23237790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3211881E+03 (-0.3002682E+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] -14403.640035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010702 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151455
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400666.72532091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37684438
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01184836
eigenvalues EBANDS = -2182.69290066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.42133874 eV
energy without entropy = -427.43318709 energy(sigma->0) = -427.42528819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8444920E+01 (-0.8351040E+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] -14403.640035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010702 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151455
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400666.72532091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37684438
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01273618
eigenvalues EBANDS = -2191.13870817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.86625842 eV
energy without entropy = -435.87899459 energy(sigma->0) = -435.87050381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2737951E+00 (-0.2731366E+00)
number of electron 674.0000008 magnetization 69.8747297
augmentation part 188.3548131 magnetization 53.6290430
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14403.640035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99620E+01 rms(broyden)= 0.99616E+01
rms(prec ) = 0.10037E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151455
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400666.72532091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37684438
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01291211
eigenvalues EBANDS = -2191.41267917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.14005349 eV
energy without entropy = -436.15296560 energy(sigma->0) = -436.14435753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4690352E+02 (-0.1100502E+02)
number of electron 674.0000009 magnetization 67.0791879
augmentation part 199.4553907 magnetization 50.8815749
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.834782 electrons x Angstroem
Tr[quadrupol] -14390.917750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020387 eV
added-field ion interaction 42.125636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72099E+01 rms(broyden)= 0.72092E+01
rms(prec ) = 0.77232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9118
0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.75746509
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -399808.30495853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89679797
PAW double counting = 52082.85319194 -50374.71826086
entropy T*S EENTRO = 0.01743358
eigenvalues EBANDS = -2959.85295198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.23653095 eV
energy without entropy = -389.25396453 energy(sigma->0) = -389.24234214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11368
total energy-change (2. order) :-0.4103759E+03 (-0.4329988E+02)
number of electron 674.0000008 magnetization 65.5313807
augmentation part 181.3314130 magnetization 46.9854701
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.519391 electrons x Angstroem
Tr[quadrupol] -14392.003820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.243434 eV
added-field ion interaction -465.148675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14880E+02 rms(broyden)= 0.14880E+02
rms(prec ) = 0.20035E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6090
1.0698 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 887.26010779
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400678.05729645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.93120447
PAW double counting = 56019.85262233 -54344.78488329
entropy T*S EENTRO = 0.00357924
eigenvalues EBANDS = -1951.93253930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -799.61245334 eV
energy without entropy = -799.61603259 energy(sigma->0) = -799.61364642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10043
total energy-change (2. order) : 0.3030260E+03 (-0.1155532E+02)
number of electron 674.0000008 magnetization 62.7224490
augmentation part 195.9999453 magnetization 50.4058592
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.526150 electrons x Angstroem
Tr[quadrupol] -14406.643316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.186692 eV
added-field ion interaction 135.014302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90950E+01 rms(broyden)= 0.90947E+01
rms(prec ) = 0.10280E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6295
1.4019 0.3293 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1488.47982571
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400374.15139182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.76415276
PAW double counting = 57944.75198526 -56294.00881179
entropy T*S EENTRO = -0.02382401
eigenvalues EBANDS = -2529.51309801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.58641005 eV
energy without entropy = -496.56258604 energy(sigma->0) = -496.57846871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.8330070E+02 (-0.6694653E+01)
number of electron 674.0000009 magnetization 60.2154726
augmentation part 200.5147255 magnetization 49.1481249
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.129826 electrons x Angstroem
Tr[quadrupol] -14381.440502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction -7.326123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55863E+01 rms(broyden)= 0.55860E+01
rms(prec ) = 0.73874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
1.7010 0.6344 0.3802 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.32560067
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -399747.44624739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.02928692
PAW double counting = 60677.59562452 -59056.37370375
entropy T*S EENTRO = -0.01458480
eigenvalues EBANDS = -2905.51643612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28570809 eV
energy without entropy = -413.27112329 energy(sigma->0) = -413.28084649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) : 0.2005192E+02 (-0.4151514E+01)
number of electron 674.0000009 magnetization 58.5805058
augmentation part 200.0188773 magnetization 43.6468867
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.309039 electrons x Angstroem
Tr[quadrupol] -14407.862514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.155981 eV
added-field ion interaction -102.742432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44081E+01 rms(broyden)= 0.44078E+01
rms(prec ) = 0.62923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
1.8358 0.6341 0.4522 0.3792 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1250.75380386
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400378.53679056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46579990
PAW double counting = 61207.29493997 -59579.33368254
entropy T*S EENTRO = -0.02203397
eigenvalues EBANDS = -2167.97057899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.23379048 eV
energy without entropy = -393.21175651 energy(sigma->0) = -393.22644583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) : 0.7643297E+01 (-0.2299167E+01)
number of electron 674.0000009 magnetization 56.8552137
augmentation part 199.4671646 magnetization 40.4880500
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.829666 electrons x Angstroem
Tr[quadrupol] -14421.849781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020138 eV
added-field ion interaction -41.867452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43340E+01 rms(broyden)= 0.43337E+01
rms(prec ) = 0.54374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
2.1148 0.7093 0.4220 0.4220 0.1251 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.76462713
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400625.53703863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.91488133
PAW double counting = 61671.24078669 -60044.71151088
entropy T*S EENTRO = -0.01349324
eigenvalues EBANDS = -1974.36349742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59049317 eV
energy without entropy = -385.57699994 energy(sigma->0) = -385.58599543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10005
total energy-change (2. order) : 0.9390486E+01 (-0.7834301E+00)
number of electron 674.0000009 magnetization 55.8081829
augmentation part 200.5160510 magnetization 39.6265303
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.043968 electrons x Angstroem
Tr[quadrupol] -14413.587445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 1.825197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28633E+01 rms(broyden)= 0.28624E+01
rms(prec ) = 0.36376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.0662 0.5830 0.5830 0.4317 0.4317 0.1245 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47735693
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400418.06234871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84843752
PAW double counting = 62402.94768658 -60785.44319520
entropy T*S EENTRO = 0.01213549
eigenvalues EBANDS = -2205.09483160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.20000714 eV
energy without entropy = -376.21214263 energy(sigma->0) = -376.20405230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) : 0.6947712E+00 (-0.3289659E+00)
number of electron 674.0000009 magnetization 55.1729604
augmentation part 200.8815841 magnetization 39.2164652
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.336053 electrons x Angstroem
Tr[quadrupol] -14407.492527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003304 eV
added-field ion interaction 9.939641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23277E+01 rms(broyden)= 0.23276E+01
rms(prec ) = 0.29764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6015
2.0776 0.5309 0.5309 0.5551 0.1247 0.3817 0.3817 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.58855400
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400288.36137714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.63141553
PAW double counting = 62250.36605822 -60632.01946142
entropy T*S EENTRO = -0.00206926
eigenvalues EBANDS = -2341.82310777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.50523599 eV
energy without entropy = -375.50316673 energy(sigma->0) = -375.50454623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) : 0.1138863E+01 (-0.1292942E+00)
number of electron 674.0000009 magnetization 53.7561200
augmentation part 200.9455771 magnetization 38.0050467
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.388562 electrons x Angstroem
Tr[quadrupol] -14404.112041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004417 eV
added-field ion interaction 11.492711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15213E+01 rms(broyden)= 0.15212E+01
rms(prec ) = 0.18021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.1158 0.7597 0.7597 0.5754 0.4271 0.4271 0.1246 0.2474 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.14051087
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400221.52932591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.05993513
PAW double counting = 62251.64130366 -60633.36417068
entropy T*S EENTRO = -0.01406697
eigenvalues EBANDS = -2407.41531076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.36637280 eV
energy without entropy = -374.35230583 energy(sigma->0) = -374.36168381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.3378324E+01 (-0.1197328E+00)
number of electron 674.0000009 magnetization 51.7408930
augmentation part 201.0962226 magnetization 35.9925606
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.520173 electrons x Angstroem
Tr[quadrupol] -14398.294895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007916 eV
added-field ion interaction 15.385450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12154E+01 rms(broyden)= 0.12153E+01
rms(prec ) = 0.13238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
2.0847 0.9341 0.9341 0.5415 0.5415 0.3638 0.3638 0.1246 0.2353 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.02975061
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400108.47630009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.75828975
PAW double counting = 62328.80695846 -60711.36209185
entropy T*S EENTRO = -0.00892990
eigenvalues EBANDS = -2523.60712576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.74469694 eV
energy without entropy = -377.73576703 energy(sigma->0) = -377.74172030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10519
total energy-change (2. order) :-0.5401680E+01 (-0.1201271E+00)
number of electron 674.0000009 magnetization 48.7574290
augmentation part 201.0111214 magnetization 33.4287663
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.737882 electrons x Angstroem
Tr[quadrupol] -14396.682571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015929 eV
added-field ion interaction 43.840467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12634E+01 rms(broyden)= 0.12634E+01
rms(prec ) = 0.14856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
1.8523 1.1926 1.1926 0.6739 0.6739 0.3894 0.3894 0.1246 0.3229 0.2516
0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.47675441
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400073.30992463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.46775643
PAW double counting = 62304.14216304 -60685.35325465
entropy T*S EENTRO = -0.01102541
eigenvalues EBANDS = -2590.67359763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14637659 eV
energy without entropy = -383.13535118 energy(sigma->0) = -383.14270145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11362
total energy-change (2. order) :-0.5790838E+01 (-0.2154784E+00)
number of electron 674.0000009 magnetization 46.6420810
augmentation part 200.5598557 magnetization 31.9526506
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.838490 electrons x Angstroem
Tr[quadrupol] -14397.580005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020569 eV
added-field ion interaction 59.824958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93103E+00 rms(broyden)= 0.93100E+00
rms(prec ) = 0.99908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
1.8306 1.8306 0.9153 0.6857 0.6857 0.5734 0.3712 0.3712 0.1246 0.2537
0.2262 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.45660644
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400100.50814300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.84130536
PAW double counting = 62191.89085409 -60569.88796330
entropy T*S EENTRO = -0.00394956
eigenvalues EBANDS = -2584.84067634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93721445 eV
energy without entropy = -388.93326489 energy(sigma->0) = -388.93589793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.3063515E+01 (-0.7395394E-01)
number of electron 674.0000009 magnetization 44.6522755
augmentation part 200.4499148 magnetization 30.3307763
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.924770 electrons x Angstroem
Tr[quadrupol] -14397.566657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025019 eV
added-field ion interaction 71.499255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62940E+00 rms(broyden)= 0.62938E+00
rms(prec ) = 0.64705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
1.9194 1.9194 0.8708 0.6615 0.6615 0.7328 0.3969 0.3969 0.3738 0.1246
0.2478 0.2382 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.12645193
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400098.74749307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.63213668
PAW double counting = 62173.72950327 -60550.99212659
entropy T*S EENTRO = -0.01066084
eigenvalues EBANDS = -2599.85329306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.00072983 eV
energy without entropy = -391.99006899 energy(sigma->0) = -391.99717622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10540
total energy-change (2. order) :-0.2636168E+01 (-0.4466508E-01)
number of electron 674.0000009 magnetization 41.6455700
augmentation part 200.4795782 magnetization 27.9585203
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.983000 electrons x Angstroem
Tr[quadrupol] -14396.481225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028269 eV
added-field ion interaction 76.001364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65120E+00 rms(broyden)= 0.65120E+00
rms(prec ) = 0.71552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
2.1052 2.1052 0.8888 0.8888 0.7066 0.7066 0.6384 0.3929 0.3929 0.1246
0.3091 0.2492 0.2299 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.62531104
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400075.34332970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.70565445
PAW double counting = 62192.39043560 -60570.09326252
entropy T*S EENTRO = -0.01330020
eigenvalues EBANDS = -2628.02315860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.63689809 eV
energy without entropy = -394.62359789 energy(sigma->0) = -394.63246469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.3177881E+01 (-0.9428348E-01)
number of electron 674.0000009 magnetization 38.3925157
augmentation part 200.5018356 magnetization 25.7695554
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.015138 electrons x Angstroem
Tr[quadrupol] -14395.409648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030148 eV
added-field ion interaction 72.428575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75319E+00 rms(broyden)= 0.75318E+00
rms(prec ) = 0.87580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
2.3040 2.3040 1.0652 1.0652 0.6880 0.6880 0.6277 0.3860 0.3860 0.1246
0.3485 0.2927 0.2424 0.2245 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.05064333
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400059.44524415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.62572294
PAW double counting = 62173.80559667 -60551.74201583
entropy T*S EENTRO = -0.01412325
eigenvalues EBANDS = -2641.21011033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.81477876 eV
energy without entropy = -397.80065551 energy(sigma->0) = -397.81007101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11897
total energy-change (2. order) :-0.2773457E+01 (-0.9871162E-01)
number of electron 674.0000009 magnetization 34.8342458
augmentation part 200.4422343 magnetization 23.3776345
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.990912 electrons x Angstroem
Tr[quadrupol] -14395.005308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028726 eV
added-field ion interaction 55.917490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73958E+00 rms(broyden)= 0.73957E+00
rms(prec ) = 0.87251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7620
2.5599 2.5599 1.2315 1.2315 0.6627 0.6627 0.5928 0.5928 0.3854 0.3854
0.3337 0.1246 0.2421 0.2349 0.1859 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.54098051
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400064.51215743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.79567947
PAW double counting = 62126.14782787 -60503.94323255
entropy T*S EENTRO = -0.01496900
eigenvalues EBANDS = -2620.71711671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.58823599 eV
energy without entropy = -400.57326699 energy(sigma->0) = -400.58324632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12111
total energy-change (2. order) :-0.3004649E+01 (-0.1029813E+00)
number of electron 674.0000009 magnetization 28.9390111
augmentation part 200.3023589 magnetization 18.8415466
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.873180 electrons x Angstroem
Tr[quadrupol] -14396.220457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022306 eV
added-field ion interaction 49.273836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65645E+00 rms(broyden)= 0.65644E+00
rms(prec ) = 0.77421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8437
4.0028 2.4337 1.3845 1.3845 0.6713 0.6713 0.6648 0.6648 0.3878 0.3878
0.4149 0.1246 0.2910 0.2496 0.2290 0.1861 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.90374707
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400092.01067985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.61688576
PAW double counting = 62040.90499165 -60418.15367846
entropy T*S EENTRO = -0.01816506
eigenvalues EBANDS = -2587.95073774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.59288477 eV
energy without entropy = -403.57471971 energy(sigma->0) = -403.58682975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12997
total energy-change (2. order) :-0.4401728E+01 (-0.2015025E+00)
number of electron 674.0000009 magnetization 26.2090252
augmentation part 200.0664301 magnetization 18.6034886
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.573202 electrons x Angstroem
Tr[quadrupol] -14398.724231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009612 eV
added-field ion interaction 28.925518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66293E+00 rms(broyden)= 0.66292E+00
rms(prec ) = 0.79809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
4.4544 2.4994 1.4194 1.4194 0.6761 0.6761 0.6499 0.6499 0.4731 0.3870
0.3870 0.1246 0.2830 0.2651 0.2251 0.2251 0.1858 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.56812211
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400146.43757466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.32709765
PAW double counting = 61890.89243452 -60267.27813692
entropy T*S EENTRO = -0.02495268
eigenvalues EBANDS = -2515.15635456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.99461270 eV
energy without entropy = -407.96966002 energy(sigma->0) = -407.98629514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11526
total energy-change (2. order) :-0.1545322E+01 (-0.4261793E-01)
number of electron 674.0000009 magnetization 25.4011121
augmentation part 199.9748341 magnetization 19.0693194
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.472387 electrons x Angstroem
Tr[quadrupol] -14401.067066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006528 eV
added-field ion interaction 40.751259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59072E+00 rms(broyden)= 0.59072E+00
rms(prec ) = 0.69141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8038
4.4306 2.4873 1.4150 1.4150 0.6758 0.6758 0.6540 0.6540 0.4786 0.3871
0.3871 0.1246 0.2878 0.2676 0.2313 0.2313 0.1859 0.1954 0.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.39694770
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400176.24465000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.05829615
PAW double counting = 61824.32014467 -60200.41641431
entropy T*S EENTRO = -0.02392029
eigenvalues EBANDS = -2497.74509065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53993488 eV
energy without entropy = -409.51601458 energy(sigma->0) = -409.53196145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.5518284E+00 (-0.5367692E-02)
number of electron 674.0000009 magnetization 25.3654744
augmentation part 199.9615757 magnetization 19.4195453
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.458269 electrons x Angstroem
Tr[quadrupol] -14402.016754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006144 eV
added-field ion interaction 47.737228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55804E+00 rms(broyden)= 0.55804E+00
rms(prec ) = 0.64044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
4.4246 2.4688 1.4059 1.4059 0.5927 0.6771 0.6771 0.6562 0.6562 0.5248
0.3872 0.3872 0.1246 0.2925 0.2925 0.2354 0.2354 0.2046 0.1866 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.38330061
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400184.96622259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55040355
PAW double counting = 61806.92585748 -60182.98822653
entropy T*S EENTRO = -0.02506557
eigenvalues EBANDS = -2496.08656212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.09176331 eV
energy without entropy = -410.06669775 energy(sigma->0) = -410.08340813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11171
total energy-change (2. order) :-0.1234160E+00 (-0.1031543E-02)
number of electron 674.0000009 magnetization 25.1399368
augmentation part 199.9593429 magnetization 19.2163837
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.474232 electrons x Angstroem
Tr[quadrupol] -14402.217013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006579 eV
added-field ion interaction 53.644783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54839E+00 rms(broyden)= 0.54839E+00
rms(prec ) = 0.62431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7616
4.4374 2.4675 1.4045 1.4045 0.4909 0.6766 0.6766 0.6625 0.6625 0.5142
0.3874 0.3874 0.1246 0.2933 0.2933 0.2360 0.2360 0.2013 0.1848 0.1848
0.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.29041995
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400185.29277828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.42022117
PAW double counting = 61806.28016000 -60182.34437807
entropy T*S EENTRO = -0.02545678
eigenvalues EBANDS = -2501.65811914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.21517931 eV
energy without entropy = -410.18972253 energy(sigma->0) = -410.20669372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.1532422E+00 (-0.4109127E-03)
number of electron 674.0000009 magnetization 27.2591070
augmentation part 199.9642781 magnetization 21.4691509
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.464199 electrons x Angstroem
Tr[quadrupol] -14402.228105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006304 eV
added-field ion interaction 53.894901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58541E+00 rms(broyden)= 0.58541E+00
rms(prec ) = 0.68199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8209
4.3838 2.3537 1.9635 1.3604 1.3604 0.6765 0.6765 0.6917 0.6917 0.5120
0.5120 0.3832 0.3832 0.3846 0.1246 0.3207 0.2643 0.2487 0.2299 0.1859
0.1955 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.54081392
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400183.85701425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.29051744
PAW double counting = 61801.36490917 -60177.43852240
entropy T*S EENTRO = -0.02355532
eigenvalues EBANDS = -2503.36032193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.36842152 eV
energy without entropy = -410.34486620 energy(sigma->0) = -410.36056975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16075
total energy-change (2. order) : 0.9842247E+00 (-0.1858022E-01)
number of electron 674.0000009 magnetization 30.3530894
augmentation part 199.9503524 magnetization 23.1943772
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.612893 electrons x Angstroem
Tr[quadrupol] -14403.041451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010989 eV
added-field ion interaction 72.987347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43468E+00 rms(broyden)= 0.43466E+00
rms(prec ) = 0.44938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
4.6771 3.5981 2.3262 1.3417 1.3417 0.6707 0.6707 0.7418 0.7418 0.5949
0.5949 0.5442 0.3846 0.3846 0.3308 0.3308 0.1246 0.2536 0.2536 0.2291
0.1860 0.1948 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.62857459
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400192.85799003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.23956067
PAW double counting = 61855.98176248 -60232.19899625
entropy T*S EENTRO = -0.02714358
eigenvalues EBANDS = -2513.26471657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38419684 eV
energy without entropy = -409.35705326 energy(sigma->0) = -409.37514898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17005
total energy-change (2. order) : 0.1370404E-01 (-0.3500758E-01)
number of electron 674.0000009 magnetization 34.6895451
augmentation part 199.9539733 magnetization 25.8238365
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.774575 electrons x Angstroem
Tr[quadrupol] -14403.475473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017552 eV
added-field ion interaction 94.552611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63488E+00 rms(broyden)= 0.63486E+00
rms(prec ) = 0.78816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
5.3366 4.8229 2.3566 1.3673 1.3673 0.8043 0.8043 0.6678 0.6678 0.6267
0.6267 0.5475 0.3847 0.3847 0.3423 0.3423 0.1246 0.2743 0.2473 0.2354
0.2277 0.1860 0.1946 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.18727508
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400198.12460325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.62076018
PAW double counting = 61915.20107840 -60291.56319324
entropy T*S EENTRO = -0.01354327
eigenvalues EBANDS = -2529.79301855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.37049279 eV
energy without entropy = -409.35694953 energy(sigma->0) = -409.36597837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17330
total energy-change (2. order) : 0.9398188E+00 (-0.4384935E-01)
number of electron 674.0000009 magnetization 34.0351509
augmentation part 199.9048213 magnetization 23.4289037
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 0.946915 electrons x Angstroem
Tr[quadrupol] -14403.981515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026232 eV
added-field ion interaction 118.415445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10305E+01 rms(broyden)= 0.10305E+01
rms(prec ) = 0.13557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
5.2379 4.8412 2.3558 1.3668 1.3668 0.8045 0.8045 0.6679 0.6679 0.6268
0.6268 0.5493 0.3846 0.3846 0.3417 0.3417 0.1246 0.2740 0.2474 0.2356
0.2278 0.1860 0.1946 0.1502 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1472.04142967
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400210.88540281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.43608116
PAW double counting = 61989.54951062 -60366.19282896
entropy T*S EENTRO = -0.00732829
eigenvalues EBANDS = -2541.48688725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43067402 eV
energy without entropy = -408.42334573 energy(sigma->0) = -408.42823126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11637
total energy-change (2. order) : 0.7095532E+00 (-0.1893451E-02)
number of electron 674.0000009 magnetization 24.2131007
augmentation part 199.9023109 magnetization 13.8131841
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 0.917804 electrons x Angstroem
Tr[quadrupol] -14403.976907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024644 eV
added-field ion interaction 114.775023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97849E+00 rms(broyden)= 0.97849E+00
rms(prec ) = 0.12840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
6.6877 2.3183 1.5084 1.5084 1.4011 1.4011 0.8347 0.8347 0.6631 0.6631
0.6295 0.6295 0.6016 0.3852 0.3852 0.3954 0.1246 0.3412 0.3221 0.2537
0.2537 0.2285 0.2285 0.1860 0.1945 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1468.40259628
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400211.12353532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.06736481
PAW double counting = 61978.25818205 -60354.85436660
entropy T*S EENTRO = -0.00896724
eigenvalues EBANDS = -2537.57714666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.72112084 eV
energy without entropy = -407.71215360 energy(sigma->0) = -407.71813176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17882
total energy-change (2. order) :-0.1852331E+01 (-0.2460812E+00)
number of electron 674.0000009 magnetization 18.3603806
augmentation part 199.9179037 magnetization 11.9062099
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.273027 electrons x Angstroem
Tr[quadrupol] -14404.442596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002181 eV
added-field ion interaction 17.036204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57854E+00 rms(broyden)= 0.57848E+00
rms(prec ) = 0.64673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
10.0109 2.1803 1.7116 1.7116 1.4940 1.4940 1.0020 1.0020 0.6705 0.6705
0.6085 0.6085 0.5983 0.5983 0.3840 0.3840 0.3350 0.3350 0.1246 0.2810
0.2466 0.2466 0.2294 0.1860 0.1946 0.2018 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.68623956
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400244.92710267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73393407
PAW double counting = 61819.36261675 -60195.73073138
entropy T*S EENTRO = -0.02587446
eigenvalues EBANDS = -2405.78728596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57345224 eV
energy without entropy = -409.54757778 energy(sigma->0) = -409.56482742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17310
total energy-change (2. order) :-0.2061066E+01 (-0.7341348E-01)
number of electron 674.0000009 magnetization 11.9228848
augmentation part 199.9287126 magnetization 8.0426588
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.078176 electrons x Angstroem
Tr[quadrupol] -14408.215749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction -3.245262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73126E+00 rms(broyden)= 0.73125E+00
rms(prec ) = 0.85118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
12.8258 1.6815 1.6815 1.9978 1.6422 1.6422 1.1248 1.1248 0.6727 0.6727
0.5878 0.5878 0.5809 0.5809 0.3835 0.3835 0.3741 0.3481 0.3255 0.1246
0.2599 0.2448 0.2448 0.2284 0.1946 0.1859 0.1500 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40677581
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400294.13004428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93178737
PAW double counting = 61764.63411591 -60141.34589165
entropy T*S EENTRO = -0.02002294
eigenvalues EBANDS = -2336.22599075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.63451867 eV
energy without entropy = -411.61449573 energy(sigma->0) = -411.62784435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16973
total energy-change (2. order) :-0.5858464E+00 (-0.3697054E-01)
number of electron 674.0000009 magnetization 7.9175723
augmentation part 199.9738710 magnetization 6.1763950
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.369670 electrons x Angstroem
Tr[quadrupol] -14411.905966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003998 eV
added-field ion interaction -12.036894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67682E+00 rms(broyden)= 0.67681E+00
rms(prec ) = 0.79049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
14.3587 1.6056 1.6056 1.9383 1.7616 1.7616 1.1226 1.1226 0.6740 0.6740
0.5715 0.5715 0.5202 0.5202 0.4993 0.3838 0.3838 0.1246 0.3548 0.3249
0.2697 0.2697 0.2600 0.2314 0.2338 0.1944 0.1860 0.1847 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.61132479
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400327.39226085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24982934
PAW double counting = 61705.39063353 -60082.23914355
entropy T*S EENTRO = 0.00214325
eigenvalues EBANDS = -2293.95764343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22036508 eV
energy without entropy = -412.22250833 energy(sigma->0) = -412.22107950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15810
total energy-change (2. order) :-0.8100324E+00 (-0.1340250E-01)
number of electron 674.0000009 magnetization 5.9568359
augmentation part 199.9777613 magnetization 4.8112796
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.585181 electrons x Angstroem
Tr[quadrupol] -14413.323680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010018 eV
added-field ion interaction -34.767894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51880E+00 rms(broyden)= 0.51879E+00
rms(prec ) = 0.57347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
15.5926 1.9516 1.8543 1.8543 1.4969 1.4969 1.0623 1.0623 0.6759 0.6759
0.5645 0.5645 0.5886 0.5359 0.5359 0.3866 0.3866 0.4056 0.3293 0.3293
0.1246 0.2951 0.2456 0.2456 0.2298 0.2149 0.1947 0.1859 0.1500 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.87430479
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400343.73179429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31577393
PAW double counting = 61660.84790436 -60037.58019526
entropy T*S EENTRO = 0.00967169
eigenvalues EBANDS = -2254.88081452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03039745 eV
energy without entropy = -413.04006914 energy(sigma->0) = -413.03362135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13966
total energy-change (2. order) :-0.4904388E+00 (-0.3471483E-02)
number of electron 674.0000009 magnetization 6.0537336
augmentation part 199.9756380 magnetization 5.2045165
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.664302 electrons x Angstroem
Tr[quadrupol] -14413.464915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012910 eV
added-field ion interaction -47.396927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43042E+00 rms(broyden)= 0.43041E+00
rms(prec ) = 0.45416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
15.6811 1.9556 1.8609 1.8609 1.4884 1.4884 1.0398 1.0398 0.6757 0.6757
0.5777 0.5777 0.4886 0.4886 0.5286 0.5286 0.3831 0.3831 0.4280 0.3554
0.3223 0.1246 0.2586 0.2461 0.2423 0.2284 0.1501 0.1948 0.1858 0.1842
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.24237892
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400347.87438237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74752025
PAW double counting = 61641.89323834 -60018.54696616
entropy T*S EENTRO = 0.00722996
eigenvalues EBANDS = -2238.10460708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52083628 eV
energy without entropy = -413.52806624 energy(sigma->0) = -413.52324627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10711
total energy-change (2. order) :-0.2689817E+00 (-0.5180706E-03)
number of electron 674.0000009 magnetization 6.8781990
augmentation part 199.9742376 magnetization 6.0045266
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.642346 electrons x Angstroem
Tr[quadrupol] -14413.310781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012071 eV
added-field ion interaction -49.663435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40582E+00 rms(broyden)= 0.40582E+00
rms(prec ) = 0.43125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
15.9653 1.8992 1.8992 1.8789 1.5562 1.5562 0.8958 0.8958 1.0172 1.0172
0.6690 0.6690 0.5978 0.5978 0.6155 0.6155 0.4821 0.3843 0.3843 0.3344
0.3344 0.1246 0.2978 0.2546 0.2546 0.2364 0.2295 0.1945 0.1860 0.1857
0.1501 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.97671064
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400345.98074562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46856689
PAW double counting = 61649.82614394 -60026.52679607
entropy T*S EENTRO = 0.00726732
eigenvalues EBANDS = -2237.67571690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78981794 eV
energy without entropy = -413.79708526 energy(sigma->0) = -413.79224038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13851
total energy-change (2. order) :-0.7116127E+00 (-0.3555978E-02)
number of electron 674.0000009 magnetization 5.8335151
augmentation part 199.9669502 magnetization 4.8191213
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.588273 electrons x Angstroem
Tr[quadrupol] -14413.040447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010124 eV
added-field ion interaction -48.993150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37543E+00 rms(broyden)= 0.37543E+00
rms(prec ) = 0.42326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
17.7864 2.1548 2.1548 1.5803 1.5803 1.6062 1.2666 1.2666 1.0179 1.0179
0.6703 0.6703 0.6396 0.6396 0.5948 0.5948 0.5275 0.3847 0.3847 0.4073
0.3318 0.3318 0.1246 0.2854 0.2495 0.2495 0.2294 0.2340 0.1946 0.1860
0.1853 0.1501 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.64894225
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400341.40989394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73819070
PAW double counting = 61697.48948086 -60074.57157184
entropy T*S EENTRO = 0.00943770
eigenvalues EBANDS = -2242.52076822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50143063 eV
energy without entropy = -414.51086834 energy(sigma->0) = -414.50457653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14876
total energy-change (2. order) :-0.1285926E+01 (-0.5150636E-02)
number of electron 674.0000009 magnetization 4.3019090
augmentation part 199.9912934 magnetization 3.4296261
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.641353 electrons x Angstroem
Tr[quadrupol] -14413.387104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012034 eV
added-field ion interaction -53.413784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28289E+00 rms(broyden)= 0.28288E+00
rms(prec ) = 0.33097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
19.8160 2.3592 2.3592 1.6002 1.6002 1.2784 1.2784 1.5038 1.0532 1.0532
0.6754 0.6754 0.6836 0.6836 0.5810 0.5810 0.5801 0.5203 0.3844 0.3844
0.3392 0.3392 0.3339 0.1246 0.2752 0.2474 0.2474 0.2299 0.2345 0.1946
0.1501 0.1860 0.1854 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.22639881
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400335.12889145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24892994
PAW double counting = 61743.50549288 -60121.19772171
entropy T*S EENTRO = 0.01013541
eigenvalues EBANDS = -2243.56645209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78735636 eV
energy without entropy = -415.79749178 energy(sigma->0) = -415.79073483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13193
total energy-change (2. order) :-0.4969083E+00 (-0.2294958E-02)
number of electron 674.0000009 magnetization 3.3881334
augmentation part 200.0450843 magnetization 2.7587569
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.673945 electrons x Angstroem
Tr[quadrupol] -14413.514554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013288 eV
added-field ion interaction -54.117363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22724E+00 rms(broyden)= 0.22723E+00
rms(prec ) = 0.26422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
20.8168 2.5247 2.5247 1.5226 1.5226 1.2891 1.2891 1.5133 1.0967 1.0967
0.6743 0.6743 0.6989 0.6989 0.5998 0.5998 0.6364 0.5541 0.3844 0.3844
0.3816 0.3339 0.3339 0.1246 0.2794 0.2490 0.2490 0.2400 0.2293 0.2196
0.1501 0.1946 0.1860 0.1850 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.52156612
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400323.02811406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57052203
PAW double counting = 61744.36171897 -60122.29261028
entropy T*S EENTRO = 0.00734914
eigenvalues EBANDS = -2254.53944843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28426467 eV
energy without entropy = -416.29161381 energy(sigma->0) = -416.28671438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12128
total energy-change (2. order) :-0.2160292E+00 (-0.1169026E-02)
number of electron 674.0000009 magnetization 2.8228475
augmentation part 200.0832271 magnetization 2.3597759
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.663735 electrons x Angstroem
Tr[quadrupol] -14413.331344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012888 eV
added-field ion interaction -51.317173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18712E+00 rms(broyden)= 0.18712E+00
rms(prec ) = 0.21695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
21.3624 2.6828 2.6828 1.2991 1.2991 1.5595 1.4200 1.4200 1.1754 1.1754
0.6648 0.6648 0.7015 0.7015 0.6217 0.6217 0.6180 0.6180 0.3844 0.3844
0.4415 0.3366 0.3224 0.3224 0.1246 0.2789 0.2484 0.2484 0.2302 0.2320
0.1501 0.1946 0.1860 0.1852 0.1665 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.32215504
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400308.23842119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22796351
PAW double counting = 61744.07957624 -60122.13072869
entropy T*S EENTRO = 0.00618516
eigenvalues EBANDS = -2271.88177579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50029387 eV
energy without entropy = -416.50647903 energy(sigma->0) = -416.50235559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.1515553E+00 (-0.7394493E-03)
number of electron 674.0000009 magnetization 2.3670767
augmentation part 200.1072509 magnetization 1.9922737
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.633146 electrons x Angstroem
Tr[quadrupol] -14413.403716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011728 eV
added-field ion interaction -35.728606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14632E+00 rms(broyden)= 0.14632E+00
rms(prec ) = 0.16718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
21.8263 2.8069 2.8069 1.3076 1.3076 1.5672 1.3275 1.3275 1.3063 1.3063
0.7366 0.7366 0.6606 0.6606 0.6431 0.6431 0.6058 0.6058 0.4912 0.3846
0.3846 0.3933 0.3378 0.3378 0.1246 0.2973 0.2649 0.2470 0.2470 0.2295
0.2364 0.1946 0.1501 0.1860 0.1854 0.1660 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.91188243
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400291.38733900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98242470
PAW double counting = 61745.28325413 -60123.39498532
entropy T*S EENTRO = 0.00424234
eigenvalues EBANDS = -2304.16608032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65184920 eV
energy without entropy = -416.65609154 energy(sigma->0) = -416.65326331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10940
total energy-change (2. order) :-0.1142812E+00 (-0.5058601E-03)
number of electron 674.0000009 magnetization 1.9841277
augmentation part 200.1262132 magnetization 1.6898847
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.576347 electrons x Angstroem
Tr[quadrupol] -14412.984033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009718 eV
added-field ion interaction -27.364617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12958E+00 rms(broyden)= 0.12958E+00
rms(prec ) = 0.14896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
22.2387 2.9058 2.9058 1.3139 1.3139 1.5550 1.4326 1.4326 1.3075 1.3075
0.8218 0.8218 0.6684 0.6684 0.7028 0.7028 0.5875 0.5875 0.5300 0.5300
0.3844 0.3844 0.3508 0.3351 0.3351 0.1246 0.2805 0.2628 0.2475 0.2475
0.2299 0.2332 0.1946 0.1501 0.1860 0.1853 0.1661 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.27788174
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400273.79431762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79444770
PAW double counting = 61745.60007006 -60123.74562558
entropy T*S EENTRO = 0.00393551
eigenvalues EBANDS = -2330.01727409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76613043 eV
energy without entropy = -416.77006594 energy(sigma->0) = -416.76744226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11443
total energy-change (2. order) :-0.1430236E+00 (-0.6233774E-03)
number of electron 674.0000009 magnetization 1.5508402
augmentation part 200.1486646 magnetization 1.3095883
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.514510 electrons x Angstroem
Tr[quadrupol] -14411.792510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007745 eV
added-field ion interaction -29.033945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10151E+00 rms(broyden)= 0.10150E+00
rms(prec ) = 0.11091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
22.5221 3.0365 3.0365 1.6910 1.3172 1.3172 1.4701 1.4701 1.2797 1.2797
0.9753 0.9753 0.6692 0.6692 0.7328 0.7328 0.5954 0.5954 0.5866 0.5866
0.3845 0.3845 0.4048 0.1246 0.3323 0.3323 0.3127 0.2847 0.2508 0.2508
0.2423 0.2298 0.2343 0.1946 0.1501 0.1860 0.1853 0.1665 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.61052672
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400248.49218079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55819333
PAW double counting = 61749.50787486 -60127.73316876
entropy T*S EENTRO = 0.00288994
eigenvalues EBANDS = -2353.47804113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90915399 eV
energy without entropy = -416.91204393 energy(sigma->0) = -416.91011730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11988
total energy-change (2. order) :-0.1418774E+00 (-0.8124538E-03)
number of electron 674.0000009 magnetization 1.4641502
augmentation part 200.1735188 magnetization 1.2867526
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.400240 electrons x Angstroem
Tr[quadrupol] -14410.482879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004687 eV
added-field ion interaction -20.197313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90199E-01 rms(broyden)= 0.90197E-01
rms(prec ) = 0.10409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
22.4476 3.4170 3.4170 1.8886 1.3187 1.3187 1.5475 1.5475 1.2264 1.2264
1.0550 1.0550 0.7347 0.7347 0.6677 0.6677 0.6686 0.6686 0.5971 0.5971
0.4781 0.3845 0.3845 0.1246 0.3670 0.3336 0.3336 0.3106 0.2800 0.2495
0.2495 0.2420 0.2298 0.2341 0.1946 0.1501 0.1860 0.1853 0.1664 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.45021674
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400214.80231150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31265403
PAW double counting = 61753.25570214 -60131.55968261
entropy T*S EENTRO = 0.00254080
eigenvalues EBANDS = -2395.82490288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05103141 eV
energy without entropy = -417.05357222 energy(sigma->0) = -417.05187835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12054
total energy-change (2. order) :-0.1744811E+00 (-0.8739977E-03)
number of electron 674.0000009 magnetization 1.2571480
augmentation part 200.1808151 magnetization 1.0548105
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.292214 electrons x Angstroem
Tr[quadrupol] -14408.268946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002498 eV
added-field ion interaction -26.080179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91935E-01 rms(broyden)= 0.91932E-01
rms(prec ) = 0.11496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
22.5355 3.6262 3.6262 2.0602 1.3188 1.3188 1.5837 1.5837 1.2730 1.2730
0.9984 0.9984 0.7694 0.7694 0.6676 0.6676 0.7629 0.7629 0.5959 0.5959
0.5190 0.3845 0.3845 0.4424 0.1246 0.3488 0.3341 0.3341 0.3012 0.2817
0.2494 0.2494 0.2298 0.2408 0.2344 0.1946 0.1501 0.1860 0.1853 0.1665
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.56953937
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400179.02175853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06959586
PAW double counting = 61764.94093132 -60143.34596935
entropy T*S EENTRO = 0.00240543
eigenvalues EBANDS = -2425.55500849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22551255 eV
energy without entropy = -417.22791798 energy(sigma->0) = -417.22631436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11932
total energy-change (2. order) :-0.1793137E+00 (-0.7655730E-03)
number of electron 674.0000009 magnetization 0.6905242
augmentation part 200.1888107 magnetization 0.4907198
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.204282 electrons x Angstroem
Tr[quadrupol] -14406.858910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001221 eV
added-field ion interaction -21.279778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96830E-01 rms(broyden)= 0.96828E-01
rms(prec ) = 0.13230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
22.9385 4.7834 2.5980 2.5980 1.6647 1.6647 1.3175 1.3175 1.3319 1.3319
1.0425 1.0425 0.8296 0.8296 0.8097 0.8097 0.6678 0.6678 0.5969 0.5969
0.5790 0.5022 0.3845 0.3845 0.3920 0.1246 0.3393 0.3393 0.3096 0.3030
0.2798 0.2491 0.2491 0.2298 0.2410 0.2343 0.1946 0.1501 0.1860 0.1853
0.1665 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.37121773
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400149.22571412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83538239
PAW double counting = 61774.29386607 -60152.79119921
entropy T*S EENTRO = 0.00191138
eigenvalues EBANDS = -2460.00504237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40482629 eV
energy without entropy = -417.40673767 energy(sigma->0) = -417.40546341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11960
total energy-change (2. order) :-0.9026403E-01 (-0.8264416E-03)
number of electron 674.0000009 magnetization 0.4727067
augmentation part 200.2004148 magnetization 0.3750581
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.108160 electrons x Angstroem
Tr[quadrupol] -14406.428703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -6.103507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13338E+00 rms(broyden)= 0.13337E+00
rms(prec ) = 0.19342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
23.0714 5.8960 2.4811 2.4811 1.3171 1.3171 1.6119 1.6119 1.3665 1.3665
1.2435 0.9764 0.9764 0.9473 0.6677 0.6677 0.7464 0.7464 0.5975 0.5975
0.5863 0.5863 0.4572 0.3845 0.3845 0.1246 0.3562 0.3317 0.3317 0.3159
0.2793 0.2793 0.2493 0.2493 0.2298 0.2412 0.2343 0.1946 0.1501 0.1860
0.1853 0.1665 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.54836775
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400129.32176595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71262856
PAW double counting = 61774.49634147 -60153.03791550
entropy T*S EENTRO = 0.00155006
eigenvalues EBANDS = -2495.00904855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49509031 eV
energy without entropy = -417.49664037 energy(sigma->0) = -417.49560700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11260
total energy-change (2. order) : 0.1022883E-01 (-0.4381193E-03)
number of electron 674.0000009 magnetization 0.2889107
augmentation part 200.2035411 magnetization 0.2309430
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.069751 electrons x Angstroem
Tr[quadrupol] -14405.733374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -2.687386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97776E-01 rms(broyden)= 0.97775E-01
rms(prec ) = 0.14104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
23.2971 7.0770 2.5589 2.5589 1.3169 1.3169 1.5533 1.5533 1.3493 1.3493
1.2892 1.2892 1.1023 0.7956 0.7956 0.7607 0.7607 0.6676 0.6676 0.5962
0.5962 0.5889 0.5038 0.3845 0.3845 0.1246 0.3871 0.3373 0.3339 0.3339
0.3034 0.2830 0.2671 0.2490 0.2490 0.2298 0.2410 0.2344 0.1946 0.1501
0.1860 0.1853 0.1665 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96468816
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400113.92422225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68827429
PAW double counting = 61781.19299047 -60159.80590670
entropy T*S EENTRO = 0.00143948
eigenvalues EBANDS = -2513.71687678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48486148 eV
energy without entropy = -417.48630096 energy(sigma->0) = -417.48534131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11991
total energy-change (2. order) :-0.1005920E+00 (-0.6872252E-03)
number of electron 674.0000009 magnetization -0.1758378
augmentation part 200.2036018 magnetization -0.2034574
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.040767 electrons x Angstroem
Tr[quadrupol] -14404.697930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.327434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54727E-01 rms(broyden)= 0.54724E-01
rms(prec ) = 0.70772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
23.7708 4.3038 2.4260 2.4260 1.3502 1.3502 1.4116 1.4116 1.1474 1.1474
0.9638 0.9638 0.7994 0.7190 0.7190 0.5696 0.5696 0.6035 0.6035 0.5056
0.4286 0.1458 0.1458 0.3804 0.3618 0.2782 0.2782 0.3222 0.3058 0.2835
0.1657 0.1665 0.1849 0.1890 0.1935 0.2615 0.2503 0.2407 0.2318 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32473367
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400096.07637238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56030795
PAW double counting = 61789.52996159 -60168.20508209
entropy T*S EENTRO = 0.00101408
eigenvalues EBANDS = -2532.83476815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58545348 eV
energy without entropy = -417.58646756 energy(sigma->0) = -417.58579151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11782
total energy-change (2. order) :-0.3063145E-01 (-0.4814809E-03)
number of electron 674.0000009 magnetization -0.1976636
augmentation part 200.2040378 magnetization -0.1169878
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.120444 electrons x Angstroem
Tr[quadrupol] -14405.073663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction -8.952841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44921E-01 rms(broyden)= 0.44918E-01
rms(prec ) = 0.51459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
23.7935 4.4926 2.4628 2.4628 1.3841 1.3841 1.3050 1.3050 1.2867 1.2867
1.0446 1.0446 0.7411 0.7411 0.7892 0.5643 0.5643 0.6523 0.6523 0.5238
0.1468 0.1468 0.4291 0.3859 0.3531 0.3289 0.3289 0.2719 0.2719 0.1657
0.1665 0.1852 0.1901 0.1918 0.2852 0.2852 0.2273 0.2329 0.2396 0.2415
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.69895121
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400109.48746999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54161953
PAW double counting = 61776.58644859 -60155.18203564
entropy T*S EENTRO = 0.00145985
eigenvalues EBANDS = -2511.88981031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61608493 eV
energy without entropy = -417.61754477 energy(sigma->0) = -417.61657154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) : 0.4549540E-02 (-0.5582641E-04)
number of electron 674.0000009 magnetization -0.0865729
augmentation part 200.2010650 magnetization -0.0030268
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.097098 electrons x Angstroem
Tr[quadrupol] -14405.017435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction -4.899870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57153E-01 rms(broyden)= 0.57153E-01
rms(prec ) = 0.77292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
23.6481 5.3512 2.6799 2.3436 1.3473 1.3473 1.3959 1.3959 1.2635 1.2635
1.0574 1.0574 0.7528 0.7528 0.7102 0.7102 0.5802 0.5802 0.6226 0.6226
0.5603 0.1333 0.1333 0.4311 0.3988 0.3829 0.3829 0.2920 0.2920 0.3158
0.2985 0.2818 0.1657 0.1665 0.1850 0.1886 0.1941 0.2516 0.2516 0.2406
0.2326 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.75207128
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400105.94548912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54514618
PAW double counting = 61778.20706587 -60156.79946870
entropy T*S EENTRO = 0.00153005
eigenvalues EBANDS = -2519.48714279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61153539 eV
energy without entropy = -417.61306544 energy(sigma->0) = -417.61204540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.5915856E-01 (-0.1398906E-03)
number of electron 674.0000009 magnetization -0.0964632
augmentation part 200.1924570 magnetization -0.0387947
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.084839 electrons x Angstroem
Tr[quadrupol] -14404.585971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -3.268701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38866E-01 rms(broyden)= 0.38865E-01
rms(prec ) = 0.48832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
23.6219 7.0572 2.7412 2.0558 1.3482 1.3482 1.8547 1.3876 1.3876 1.0756
1.0756 0.9917 0.9917 0.9458 0.7418 0.7418 0.5840 0.5840 0.6356 0.6356
0.5674 0.4169 0.4169 0.1343 0.1343 0.3903 0.3719 0.2960 0.2960 0.3319
0.1657 0.1665 0.1850 0.1884 0.1942 0.3038 0.2799 0.2799 0.2506 0.2506
0.2409 0.2301 0.2329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38330470
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400099.45539172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48894977
PAW double counting = 61782.73717492 -60161.32499644
entropy T*S EENTRO = 0.00128679
eigenvalues EBANDS = -2527.61577383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67069395 eV
energy without entropy = -417.67198074 energy(sigma->0) = -417.67112288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12028
total energy-change (2. order) :-0.5242059E-01 (-0.1983128E-03)
number of electron 674.0000009 magnetization -0.1592060
augmentation part 200.1910790 magnetization -0.1064193
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.075721 electrons x Angstroem
Tr[quadrupol] -14403.892174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -5.176632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24882E-01 rms(broyden)= 0.24879E-01
rms(prec ) = 0.26190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
23.7460 7.6504 2.7388 1.9836 1.9836 1.3652 1.3652 1.4373 1.4373 1.0799
1.0799 0.9969 0.9969 0.9886 0.7910 0.7910 0.5691 0.5691 0.6247 0.6247
0.5203 0.4597 0.4597 0.1366 0.1366 0.4147 0.3785 0.3897 0.2861 0.2861
0.3188 0.3022 0.1657 0.1665 0.1850 0.1883 0.1944 0.2831 0.2757 0.2506
0.2506 0.2301 0.2327 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47541651
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400091.12289269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43284517
PAW double counting = 61784.00863228 -60162.57907084
entropy T*S EENTRO = 0.00105866
eigenvalues EBANDS = -2534.05385547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72311454 eV
energy without entropy = -417.72417320 energy(sigma->0) = -417.72346743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) :-0.1941069E-01 (-0.2290463E-04)
number of electron 674.0000009 magnetization -0.0476205
augmentation part 200.1938212 magnetization 0.0118978
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.077043 electrons x Angstroem
Tr[quadrupol] -14403.711593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction -6.416404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22606E-01 rms(broyden)= 0.22606E-01
rms(prec ) = 0.24353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
20.7663 6.2347 2.3903 2.2764 1.7051 1.3757 1.3757 1.0653 1.0653 1.1498
1.1498 1.0205 0.8407 0.8407 0.6153 0.6153 0.6288 0.6288 0.5222 0.5222
0.5280 0.0847 0.1069 0.4198 0.3819 0.3599 0.1656 0.1663 0.1859 0.1952
0.2122 0.3166 0.2987 0.2987 0.2645 0.2645 0.2729 0.2311 0.2478 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.23563900
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400088.91995214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40776944
PAW double counting = 61781.81577956 -60160.37644944
entropy T*S EENTRO = 0.00114550
eigenvalues EBANDS = -2535.02120900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74252523 eV
energy without entropy = -417.74367073 energy(sigma->0) = -417.74290707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11011
total energy-change (2. order) :-0.2878284E-01 (-0.6360549E-04)
number of electron 674.0000009 magnetization -0.0299209
augmentation part 200.1940766 magnetization -0.0039883
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.075278 electrons x Angstroem
Tr[quadrupol] -14403.776619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction -4.472575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14600E-01 rms(broyden)= 0.14599E-01
rms(prec ) = 0.16824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
20.7644 7.3312 2.4120 2.1418 1.9153 1.6529 1.3747 1.3747 1.0365 1.0365
1.1816 1.1816 0.8181 0.8181 0.6081 0.6081 0.6419 0.6083 0.6083 0.5634
0.5634 0.4475 0.0870 0.1051 0.3780 0.3724 0.3490 0.1656 0.1663 0.1859
0.1951 0.3056 0.2977 0.2977 0.2114 0.2636 0.2636 0.2665 0.2478 0.2414
0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17947584
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400088.95262988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38118405
PAW double counting = 61779.06349929 -60157.60151199
entropy T*S EENTRO = 0.00125004
eigenvalues EBANDS = -2536.95732726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77130807 eV
energy without entropy = -417.77255811 energy(sigma->0) = -417.77172475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11468
total energy-change (2. order) :-0.4263590E-01 (-0.5747524E-04)
number of electron 674.0000009 magnetization -0.0442095
augmentation part 200.1941391 magnetization -0.0282482
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.079216 electrons x Angstroem
Tr[quadrupol] -14403.513874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction -5.651911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11709E-01 rms(broyden)= 0.11709E-01
rms(prec ) = 0.14038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
20.9766 7.9683 2.3781 2.2535 2.2535 1.6711 1.2962 1.2962 1.2659 1.2659
1.0491 1.0491 0.7983 0.7983 0.6159 0.6159 0.6838 0.6838 0.6314 0.5422
0.5422 0.4727 0.0858 0.1074 0.3875 0.3875 0.3777 0.1656 0.1663 0.1859
0.1950 0.2105 0.3158 0.3010 0.2970 0.2871 0.2646 0.2646 0.2307 0.2414
0.2482 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00012213
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400086.46040156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33794989
PAW double counting = 61778.12374098 -60156.65344979
entropy T*S EENTRO = 0.00113536
eigenvalues EBANDS = -2538.27779284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81394397 eV
energy without entropy = -417.81507934 energy(sigma->0) = -417.81432243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.1830079E-01 (-0.2203043E-04)
number of electron 674.0000009 magnetization -0.0402622
augmentation part 200.1950019 magnetization -0.0246455
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.086581 electrons x Angstroem
Tr[quadrupol] -14403.508572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction -5.144126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14807E-01 rms(broyden)= 0.14807E-01
rms(prec ) = 0.20842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
21.2803 8.4198 2.4429 2.4429 2.2642 1.7966 1.3396 1.3396 1.0459 1.0459
1.1771 1.1771 0.9418 0.7973 0.7973 0.6271 0.6271 0.6647 0.6266 0.5446
0.5446 0.5061 0.4641 0.0822 0.1150 0.3880 0.3760 0.3522 0.1662 0.1656
0.1859 0.1947 0.2104 0.3058 0.2992 0.2992 0.2662 0.2662 0.2706 0.2304
0.2421 0.2502 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.50787092
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400085.94975763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31990308
PAW double counting = 61777.00712632 -60155.53096229
entropy T*S EENTRO = 0.00109193
eigenvalues EBANDS = -2539.30226894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83224476 eV
energy without entropy = -417.83333669 energy(sigma->0) = -417.83260874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9847
total energy-change (2. order) :-0.1111343E-01 (-0.1547659E-04)
number of electron 674.0000009 magnetization -0.0071429
augmentation part 200.1948090 magnetization 0.0043253
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.091378 electrons x Angstroem
Tr[quadrupol] -14403.489770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -5.429154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12412E-01 rms(broyden)= 0.12412E-01
rms(prec ) = 0.18232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
21.3405 9.1610 2.5428 2.5428 2.3688 1.9210 1.2858 1.2858 1.0824 1.0824
1.1887 1.1887 1.0944 0.7860 0.7860 0.6415 0.6415 0.7169 0.6643 0.5869
0.5424 0.5424 0.4793 0.0837 0.4389 0.1128 0.3766 0.3766 0.3547 0.1662
0.1656 0.1859 0.1947 0.2106 0.3063 0.2985 0.2985 0.2651 0.2651 0.2694
0.2304 0.2478 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22281827
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400086.05491472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31026661
PAW double counting = 61776.54989351 -60155.07258168
entropy T*S EENTRO = 0.00113744
eigenvalues EBANDS = -2538.91472947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84335819 eV
energy without entropy = -417.84449562 energy(sigma->0) = -417.84373733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9887
total energy-change (2. order) :-0.6024847E-02 (-0.1431880E-04)
number of electron 674.0000009 magnetization -0.0031840
augmentation part 200.1940212 magnetization -0.0007217
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.096502 electrons x Angstroem
Tr[quadrupol] -14403.504529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction -5.733569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10255E-01 rms(broyden)= 0.10255E-01
rms(prec ) = 0.15280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
14.1317 9.8900 2.6412 2.6412 2.1545 1.2314 1.2314 1.3554 1.3554 1.3191
0.8901 0.8901 0.8690 0.6275 0.6275 0.6407 0.5530 0.5530 0.0621 0.5411
0.5411 0.4849 0.1169 0.3869 0.3793 0.3793 0.1661 0.1656 0.1860 0.1997
0.3273 0.3062 0.2990 0.2587 0.2587 0.2703 0.2298 0.2498 0.2443 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.91837497
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400086.88107316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30817915
PAW double counting = 61776.72310430 -60155.24564994
entropy T*S EENTRO = 0.00115182
eigenvalues EBANDS = -2537.78822202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84938304 eV
energy without entropy = -417.85053486 energy(sigma->0) = -417.84976698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8958
total energy-change (2. order) :-0.2538654E-02 (-0.9202687E-05)
number of electron 674.0000009 magnetization -0.0017559
augmentation part 200.1943402 magnetization -0.0015880
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.103482 electrons x Angstroem
Tr[quadrupol] -14403.688390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction -3.678261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77372E-02 rms(broyden)= 0.77370E-02
rms(prec ) = 0.11390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
14.2006 10.4512 2.9713 2.4356 2.2100 1.2386 1.2386 1.3466 1.3466 1.1896
1.1896 0.8634 0.8634 0.6573 0.6573 0.6438 0.5905 0.5905 0.0578 0.5487
0.5487 0.4521 0.4521 0.1205 0.3850 0.3630 0.3520 0.1661 0.1656 0.1863
0.1990 0.3205 0.3007 0.3007 0.2587 0.2587 0.2701 0.2298 0.2493 0.2439
0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97364192
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400088.15229592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30846520
PAW double counting = 61776.49418188 -60155.01624905
entropy T*S EENTRO = 0.00117118
eigenvalues EBANDS = -2538.57558875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85192169 eV
energy without entropy = -417.85309287 energy(sigma->0) = -417.85231208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8300
total energy-change (2. order) :-0.9416569E-03 (-0.4486372E-05)
number of electron 674.0000009 magnetization -0.0186421
augmentation part 200.1945472 magnetization -0.0195756
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.105664 electrons x Angstroem
Tr[quadrupol] -14403.799607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -2.810034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29556E-02 rms(broyden)= 0.29548E-02
rms(prec ) = 0.38573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
14.3687 10.3857 3.0163 2.3368 2.3368 1.2349 1.2349 1.4786 1.4786 1.1954
1.1954 0.8771 0.8771 0.7041 0.7041 0.6420 0.6420 0.6506 0.0582 0.5526
0.5526 0.4557 0.4557 0.1209 0.3850 0.3677 0.3677 0.1661 0.1655 0.1864
0.1977 0.3221 0.3002 0.3002 0.2804 0.2583 0.2583 0.2297 0.2494 0.2440
0.2383 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84185633
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400089.25627954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30965226
PAW double counting = 61776.44042453 -60154.96240057
entropy T*S EENTRO = 0.00120412
eigenvalues EBANDS = -2538.34207231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85286335 eV
energy without entropy = -417.85406747 energy(sigma->0) = -417.85326472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7703
total energy-change (2. order) :-0.6682464E-03 (-0.3075277E-05)
number of electron 674.0000009 magnetization -0.0066359
augmentation part 200.1949890 magnetization -0.0044294
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.106914 electrons x Angstroem
Tr[quadrupol] -14403.868865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction -2.524270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18136E-02 rms(broyden)= 0.18131E-02
rms(prec ) = 0.20393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
14.3707 10.6644 3.0340 2.3009 2.3009 1.7522 1.2395 1.2395 1.5605 1.2302
1.2302 0.9023 0.9023 0.8265 0.6814 0.6814 0.6552 0.5952 0.5952 0.5617
0.4800 0.4800 0.0566 0.1208 0.4087 0.3803 0.3671 0.3671 0.1654 0.1661
0.1874 0.1885 0.3146 0.3047 0.2993 0.2608 0.2608 0.2704 0.2310 0.2310
0.2519 0.2425 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12761197
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400090.08867827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30970619
PAW double counting = 61776.29785812 -60154.82010356
entropy T*S EENTRO = 0.00122887
eigenvalues EBANDS = -2537.79590676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85353159 eV
energy without entropy = -417.85476046 energy(sigma->0) = -417.85394121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6931
total energy-change (2. order) :-0.8401391E-03 (-0.1509632E-05)
number of electron 674.0000009 magnetization -0.0021916
augmentation part 200.1944337 magnetization -0.0021228
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.108201 electrons x Angstroem
Tr[quadrupol] -14403.910557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -2.554670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20763E-02 rms(broyden)= 0.20760E-02
rms(prec ) = 0.28094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
14.4333 10.6335 3.2197 2.3410 2.3410 2.0050 1.2295 1.2295 1.3615 1.3615
1.4994 0.9114 0.9114 1.0343 0.6301 0.6301 0.6767 0.5684 0.5684 0.6147
0.5755 0.5755 0.0543 0.4182 0.4182 0.1241 0.3781 0.3682 0.1654 0.1661
0.1869 0.1869 0.3356 0.2082 0.3007 0.3007 0.2960 0.2625 0.2625 0.2708
0.2297 0.2499 0.2408 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.09720394
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400090.91988133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31087287
PAW double counting = 61776.65975741 -60155.18219391
entropy T*S EENTRO = 0.00122869
eigenvalues EBANDS = -2536.93611126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85437173 eV
energy without entropy = -417.85560043 energy(sigma->0) = -417.85478130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7049
total energy-change (2. order) :-0.8862686E-03 (-0.1750358E-05)
number of electron 674.0000009 magnetization -0.0074751
augmentation part 200.1943787 magnetization -0.0080392
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.111131 electrons x Angstroem
Tr[quadrupol] -14403.944367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction -2.955404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78021E-03 rms(broyden)= 0.77958E-03
rms(prec ) = 0.90284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
10.0988 10.0988 3.4172 2.3061 2.3061 1.6419 1.6419 1.1480 1.1480 1.0708
0.8863 0.8863 0.7070 0.7070 0.7055 0.7055 0.6408 0.6408 0.0448 0.5324
0.5324 0.5064 0.3923 0.3784 0.3784 0.1831 0.1831 0.1657 0.1650 0.1909
0.3286 0.2216 0.2970 0.2970 0.2870 0.2701 0.2481 0.2481 0.2421 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.69645111
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400091.86486546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31141193
PAW double counting = 61776.67941218 -60155.20247222
entropy T*S EENTRO = 0.00121804
eigenvalues EBANDS = -2535.59116542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85525800 eV
energy without entropy = -417.85647604 energy(sigma->0) = -417.85566401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7089
total energy-change (2. order) :-0.6788952E-03 (-0.1800047E-05)
number of electron 674.0000009 magnetization 0.0060151
augmentation part 200.1945946 magnetization 0.0065721
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113634 electrons x Angstroem
Tr[quadrupol] -14403.968977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -3.361033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12773E-02 rms(broyden)= 0.12769E-02
rms(prec ) = 0.16692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
10.3018 10.3018 3.7474 2.3182 2.3182 1.7018 1.7018 1.1881 1.1881 1.1394
0.8879 0.8879 0.7130 0.7130 0.7735 0.7085 0.7085 0.0408 0.6135 0.5455
0.5455 0.5137 0.4080 0.3899 0.3719 0.3694 0.1935 0.1935 0.1657 0.1651
0.1912 0.2084 0.3225 0.2970 0.2970 0.2829 0.2695 0.2452 0.2452 0.2431
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29080569
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400092.55092131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31088047
PAW double counting = 61776.46557163 -60154.98869810
entropy T*S EENTRO = 0.00121902
eigenvalues EBANDS = -2534.49954614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85593690 eV
energy without entropy = -417.85715592 energy(sigma->0) = -417.85634324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6687
total energy-change (2. order) :-0.4054732E-03 (-0.8014039E-06)
number of electron 674.0000009 magnetization 0.0099541
augmentation part 200.1942993 magnetization 0.0076301
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.114494 electrons x Angstroem
Tr[quadrupol] -14403.977487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -3.728052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73480E-03 rms(broyden)= 0.73418E-03
rms(prec ) = 0.84433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
10.3577 10.3577 4.0917 2.3359 2.3359 2.0415 1.6548 1.4001 1.1461 1.1461
0.8766 0.8766 0.7176 0.7176 0.8542 0.7065 0.7065 0.5974 0.5974 0.5361
0.5361 0.0420 0.4917 0.3891 0.3891 0.3703 0.1850 0.1850 0.1657 0.1651
0.1910 0.3301 0.2119 0.3109 0.3016 0.2918 0.2822 0.2690 0.2456 0.2456
0.2415 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92378142
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.04770115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31164225
PAW double counting = 61776.59580257 -60155.11915963
entropy T*S EENTRO = 0.00122246
eigenvalues EBANDS = -2533.63668215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85634237 eV
energy without entropy = -417.85756483 energy(sigma->0) = -417.85674985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5039
total energy-change (2. order) :-0.2873142E-03 (-0.5032048E-06)
number of electron 674.0000009 magnetization 0.0072387
augmentation part 200.1942804 magnetization 0.0041224
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.115496 electrons x Angstroem
Tr[quadrupol] -14403.980974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -4.105297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76759E-03 rms(broyden)= 0.76710E-03
rms(prec ) = 0.81295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
10.3588 10.3588 4.2274 2.5462 2.5462 2.0407 1.6710 1.4989 1.1348 1.1348
0.8785 0.8785 0.7232 0.7232 0.8958 0.7128 0.7128 0.6391 0.6391 0.5443
0.5443 0.0434 0.5136 0.3941 0.3941 0.3714 0.1835 0.1835 0.1658 0.1651
0.3460 0.1906 0.2152 0.2152 0.3165 0.2967 0.2967 0.2896 0.2692 0.2458
0.2458 0.2457 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54652955
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.38944986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31169679
PAW double counting = 61776.51584262 -60155.03899855
entropy T*S EENTRO = 0.00122124
eigenvalues EBANDS = -2532.91822332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85662968 eV
energy without entropy = -417.85785092 energy(sigma->0) = -417.85703676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4462
total energy-change (2. order) :-0.1272009E-03 (-0.2427466E-06)
number of electron 674.0000009 magnetization 0.0045015
augmentation part 200.1944068 magnetization 0.0021424
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.116072 electrons x Angstroem
Tr[quadrupol] -14403.976209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -4.472069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82862E-03 rms(broyden)= 0.82816E-03
rms(prec ) = 0.11068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
10.4138 10.4138 4.6912 2.5142 2.5142 2.2201 1.6317 1.6317 1.1444 1.1444
0.8918 0.8918 0.7382 0.7382 0.9879 0.7869 0.7026 0.7026 0.6301 0.0418
0.5473 0.5473 0.5275 0.4456 0.3936 0.3936 0.3733 0.3396 0.1888 0.1888
0.1658 0.1650 0.1885 0.1885 0.2124 0.3068 0.2975 0.2975 0.2895 0.2699
0.2464 0.2464 0.2438 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17975345
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.54788501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31142723
PAW double counting = 61776.36358399 -60154.88638286
entropy T*S EENTRO = 0.00122000
eigenvalues EBANDS = -2532.39322554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85675688 eV
energy without entropy = -417.85797689 energy(sigma->0) = -417.85716355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3884
total energy-change (2. order) :-0.4741537E-04 (-0.1263345E-06)
number of electron 674.0000009 magnetization -0.0004083
augmentation part 200.1944927 magnetization -0.0020742
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.116418 electrons x Angstroem
Tr[quadrupol] -14403.972674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -4.832745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36484E-03 rms(broyden)= 0.36379E-03
rms(prec ) = 0.39874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
9.8005 6.0264 4.5394 2.5185 1.8466 1.8466 1.5690 1.4740 0.9528 0.9528
1.0978 0.8644 0.8644 0.8274 0.0178 0.7203 0.6010 0.5899 0.5899 0.4566
0.4566 0.4284 0.4124 0.4124 0.3769 0.1654 0.1661 0.1774 0.1905 0.1990
0.3298 0.3088 0.2952 0.2952 0.2975 0.2633 0.2696 0.2466 0.2420 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81907549
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.72548483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31135095
PAW double counting = 61776.26855579 -60154.79101876
entropy T*S EENTRO = 0.00122242
eigenvalues EBANDS = -2531.85525722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85680430 eV
energy without entropy = -417.85802672 energy(sigma->0) = -417.85721177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.2395226E-04 (-0.8583116E-07)
number of electron 674.0000009 magnetization -0.0007521
augmentation part 200.1945927 magnetization -0.0011979
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.116747 electrons x Angstroem
Tr[quadrupol] -14403.963243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction -5.194727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30354E-03 rms(broyden)= 0.30231E-03
rms(prec ) = 0.38106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
10.1737 6.0256 4.5371 3.0056 1.8966 1.8608 1.8608 1.3069 1.3069 0.9577
0.9577 0.8808 0.8808 0.8293 0.7276 0.7276 0.0208 0.6266 0.5937 0.4841
0.4841 0.4211 0.4211 0.4174 0.3766 0.1653 0.1661 0.1757 0.1905 0.1990
0.3303 0.3247 0.3029 0.3029 0.3011 0.2467 0.2418 0.2418 0.2638 0.2772
0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.45709041
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.81320648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31108434
PAW double counting = 61776.17708791 -60154.69937148
entropy T*S EENTRO = 0.00122201
eigenvalues EBANDS = -2531.40548681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85682825 eV
energy without entropy = -417.85805026 energy(sigma->0) = -417.85723559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3605
total energy-change (2. order) : 0.1487255E-04 (-0.8694408E-07)
number of electron 674.0000009 magnetization -0.0006805
augmentation part 200.1946094 magnetization -0.0009608
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.116707 electrons x Angstroem
Tr[quadrupol] -14404.055931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -3.451911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14802E-03 rms(broyden)= 0.14547E-03
rms(prec ) = 0.16124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
10.3382 6.1096 4.7079 3.1594 1.9585 1.9081 1.9081 1.3203 1.3203 0.9615
0.9615 0.8778 0.8778 0.8501 0.8269 0.7376 0.0208 0.6512 0.5979 0.5979
0.4889 0.4889 0.4173 0.4173 0.3859 0.3725 0.1652 0.1660 0.1756 0.1890
0.1989 0.3272 0.2413 0.2413 0.2465 0.3057 0.3057 0.2986 0.2906 0.2649
0.2691 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.19990726
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.83815912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31101314
PAW double counting = 61776.17652291 -60154.69873330
entropy T*S EENTRO = 0.00122390
eigenvalues EBANDS = -2533.12334003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85681338 eV
energy without entropy = -417.85803728 energy(sigma->0) = -417.85722134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.1953168E-04 (-0.3151753E-07)
number of electron 674.0000009 magnetization -0.0001723
augmentation part 200.1945895 magnetization -0.0004005
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.116987 electrons x Angstroem
Tr[quadrupol] -14404.096381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -2.762098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12002E-03 rms(broyden)= 0.11689E-03
rms(prec ) = 0.14073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
10.6614 6.1269 4.7115 3.3300 1.9393 1.8928 1.8928 1.4237 1.4237 0.9631
0.9631 0.9264 0.9264 0.8925 0.8274 0.7410 0.0201 0.6869 0.6105 0.6105
0.5072 0.5072 0.4410 0.4085 0.4085 0.3884 0.3764 0.1653 0.1660 0.1757
0.1882 0.1966 0.3213 0.3047 0.3047 0.2924 0.2924 0.2415 0.2415 0.2471
0.2700 0.2700 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88971807
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.89609569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31103464
PAW double counting = 61776.17830559 -60154.70050870
entropy T*S EENTRO = 0.00122277
eigenvalues EBANDS = -2533.75526144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85683291 eV
energy without entropy = -417.85805568 energy(sigma->0) = -417.85724050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2870
total energy-change (2. order) :-0.1763586E-04 (-0.3231372E-07)
number of electron 674.0000009 magnetization -0.0004116
augmentation part 200.1945657 magnetization -0.0006882
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.117202 electrons x Angstroem
Tr[quadrupol] -14404.099635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction -2.767172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11971E-03 rms(broyden)= 0.11658E-03
rms(prec ) = 0.15160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1383
10.6814 6.1532 4.8896 3.5811 2.0156 1.8705 1.8705 1.5606 1.5606 0.9672
0.9672 1.0888 0.8864 0.8864 0.8454 0.7949 0.0214 0.7326 0.6720 0.6085
0.6085 0.4902 0.4902 0.4120 0.4120 0.4076 0.3753 0.1655 0.1661 0.1922
0.1775 0.1778 0.3427 0.3144 0.2416 0.2416 0.2470 0.2647 0.2647 0.2704
0.2752 0.3035 0.2944 0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88464271
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.93042252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31108000
PAW double counting = 61776.19430549 -60154.71651304
entropy T*S EENTRO = 0.00122304
eigenvalues EBANDS = -2533.71591807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85685055 eV
energy without entropy = -417.85807358 energy(sigma->0) = -417.85725823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2798
total energy-change (2. order) :-0.2670547E-04 (-0.2578486E-07)
number of electron 674.0000009 magnetization -0.0003160
augmentation part 200.1945544 magnetization -0.0004451
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.117383 electrons x Angstroem
Tr[quadrupol] -14404.067975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -3.471899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67499E-04 rms(broyden)= 0.61775E-04
rms(prec ) = 0.69690E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0091
7.9679 4.8499 2.6837 2.3177 2.1692 1.8994 1.6982 1.4227 1.1572 1.1572
1.0603 0.9397 0.0178 0.8168 0.8168 0.7493 0.7493 0.7127 0.6303 0.5375
0.5117 0.5117 0.4030 0.3846 0.3846 0.1656 0.1756 0.1843 0.1876 0.3443
0.3134 0.3134 0.2999 0.2411 0.2448 0.2526 0.2632 0.2790 0.2790 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17991467
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.96320236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31105150
PAW double counting = 61776.21211093 -60154.73440809
entropy T*S EENTRO = 0.00122377
eigenvalues EBANDS = -2532.97831953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85687725 eV
energy without entropy = -417.85810102 energy(sigma->0) = -417.85728518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.1613309E-04 (-0.1618611E-07)
number of electron 674.0000009 magnetization -0.0004484
augmentation part 200.1945546 magnetization -0.0005620
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.117540 electrons x Angstroem
Tr[quadrupol] -14404.052588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -3.827243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58855E-04 rms(broyden)= 0.52192E-04
rms(prec ) = 0.57979E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
8.1572 5.0550 3.3657 2.5294 2.3461 1.8706 1.6980 1.4442 1.1849 1.0895
1.0895 1.0580 0.7929 0.7929 0.8136 0.8136 0.0168 0.7324 0.6608 0.5577
0.5206 0.5206 0.4339 0.1656 0.1754 0.1827 0.1877 0.4028 0.3842 0.3529
0.3433 0.3120 0.3120 0.2411 0.2425 0.2484 0.2968 0.2610 0.2793 0.2793
0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82456900
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.98075098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31103302
PAW double counting = 61776.21701441 -60154.73939235
entropy T*S EENTRO = 0.00122323
eigenvalues EBANDS = -2532.60534157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85689338 eV
energy without entropy = -417.85811661 energy(sigma->0) = -417.85730113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.1063086E-04 (-0.2795022E-07)
number of electron 674.0000009 magnetization -0.0004405
augmentation part 200.1945533 magnetization -0.0004832
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.117625 electrons x Angstroem
Tr[quadrupol] -14404.017927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -4.531894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52897E-04 rms(broyden)= 0.45370E-04
rms(prec ) = 0.55136E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
8.3865 5.4952 3.9499 2.6727 2.3531 1.8644 1.7345 1.4452 1.2987 1.1549
1.0749 1.0749 0.8563 0.8563 0.7828 0.7828 0.7690 0.0156 0.7073 0.5814
0.5543 0.5208 0.5208 0.1656 0.1749 0.1818 0.1841 0.4035 0.3829 0.3802
0.3466 0.2330 0.2478 0.2420 0.3153 0.3118 0.2988 0.2988 0.2610 0.2787
0.2787 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.11991771
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.97425906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31098028
PAW double counting = 61776.22179128 -60154.74421717
entropy T*S EENTRO = 0.00122337
eigenvalues EBANDS = -2531.90709227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85690402 eV
energy without entropy = -417.85812739 energy(sigma->0) = -417.85731181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2371
total energy-change (2. order) :-0.1317753E-04 (-0.6517042E-08)
number of electron 674.0000009 magnetization -0.0003317
augmentation part 200.1945571 magnetization -0.0003457
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.117702 electrons x Angstroem
Tr[quadrupol] -14404.000966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -4.886051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58852E-04 rms(broyden)= 0.52192E-04
rms(prec ) = 0.67481E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
8.6923 6.0095 4.0433 2.6699 2.3602 1.8683 1.7416 1.4924 1.4199 1.1760
1.0423 1.0423 0.8879 0.8879 0.7969 0.7969 0.7654 0.0154 0.7129 0.6280
0.5556 0.5232 0.5232 0.4169 0.1656 0.1750 0.1789 0.1806 0.4034 0.3768
0.3768 0.3457 0.2220 0.3110 0.3110 0.2418 0.2471 0.3004 0.2612 0.2786
0.2786 0.2745 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76576015
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.97380270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31094727
PAW double counting = 61776.22089629 -60154.74333728
entropy T*S EENTRO = 0.00122317
eigenvalues EBANDS = -2531.55335594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85691719 eV
energy without entropy = -417.85814036 energy(sigma->0) = -417.85732492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.8911135E-05 (-0.6938382E-08)
number of electron 674.0000009 magnetization -0.0003317
augmentation part 200.1945571 magnetization -0.0003457
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.117755 electrons x Angstroem
Tr[quadrupol] -14403.983735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction -5.239619 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.41219225
Ewald energy TEWEN = 350181.16411854
-Hartree energ DENC = -400093.97500603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31092917
PAW double counting = 61776.21721531 -60154.73964270
entropy T*S EENTRO = 0.00122305
eigenvalues EBANDS = -2531.19858901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85692610 eV
energy without entropy = -417.85814915 energy(sigma->0) = -417.85733379
--------------------------------------------------------------------------------------------------------
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 -73.8448 2 -73.8393 3 -73.8485 4 -73.8321 5 -73.8512
6 -73.8228 7 -73.8414 8 -73.8496 9 -73.8194 10 -73.8382
11 -73.8344 12 -73.8362 13 -73.8245 14 -73.8273 15 -73.8416
16 -73.8338 17 -74.3532 18 -74.3537 19 -74.3612 20 -74.3477
21 -74.3477 22 -74.3524 23 -74.3521 24 -74.3358 25 -74.3590
26 -74.3645 27 -74.3457 28 -74.3329 29 -74.3664 30 -74.3544
31 -74.3273 32 -74.3622 33 -74.3591 34 -74.3286 35 -74.3727
36 -74.3467 37 -74.3333 38 -74.3453 39 -74.3445 40 -74.3389
41 -74.3529 42 -74.3614 43 -74.3641 44 -74.3455 45 -74.3465
46 -74.3508 47 -74.3503 48 -74.3365 49 -73.9716 50 -73.8029
51 -74.0292 52 -73.8166 53 -73.8403 54 -73.8535 55 -73.8372
56 -73.8595 57 -73.8105 58 -73.8288 59 -73.8443 60 -73.8512
61 -73.8645 62 -73.8395 63 -73.8711 64 -73.8581 65 -40.8602
66 -40.7124 67 -39.9940 68 -40.3926 69 -77.4319 70 -76.9144
71 -76.5566 72 -76.5437 73 -94.7874
E-fermi : -0.1866 XC(G=0): -5.1548 alpha+bet : -5.3916
Fermi energy: -0.1866371856
spin component 1
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.63235
E6 (eV) : -19.8908
E8 (eV) : -17.7416
% 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 385890.04914385113.67674************ -285.67863 145.62456 155.92675
Hartree396085.01259395459.52175************ -146.58780 117.97904 169.93484
E(xc) -2990.27013 -2990.77645 -3010.19313 -0.54111 0.09633 -0.16479
Local ************************800079.73127 407.72582 -259.21568 -329.13345
n-local 306.65052 306.98385 240.94276 -0.52563 -0.57682 -0.36405
augment 3336.17796 3336.00104 3452.12752 0.91934 -0.44252 -0.02299
Kinetic 9847.29476 9851.77421 10182.25039 24.56800 -4.09520 3.93224
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60978 -39.54533 -26.57623 0.00751 -0.01321 -0.03630
-------------------------------------------------------------------------------------
Total -66.96306 -66.97440 -1.48033 -0.11248 -0.64350 0.07224
in kB -34.69068 -34.69655 -0.76690 -0.05827 -0.33337 0.03742
external pressure = -23.38 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
-----------------------------------------------------------------------------------------------
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0.450E+02 -.468E+02 -.258E+04 -.452E+02 0.470E+02 0.258E+04 0.156E+00 -.265E+00 0.741E+00 0.162E-03 -.251E-03 -.103E-02
0.310E+01 0.946E+01 -.263E+04 -.311E+01 -.949E+01 0.263E+04 0.581E-02 0.431E-01 0.941E+00 -.213E-03 -.132E-03 -.916E-03
0.260E+02 0.361E+02 -.263E+04 -.262E+02 -.364E+02 0.263E+04 0.943E-01 0.247E+00 0.107E+01 0.261E-03 0.241E-04 -.906E-03
0.273E+02 0.972E+01 -.261E+04 -.276E+02 -.973E+01 0.261E+04 0.263E+00 0.180E-01 0.105E+01 0.327E-03 0.979E-04 -.865E-03
-.114E+02 0.196E+02 -.263E+04 0.114E+02 -.197E+02 0.263E+04 -.663E-02 0.174E-01 0.917E+00 0.247E-03 -.247E-04 -.717E-03
-.606E+02 0.129E+02 -.256E+04 0.609E+02 -.129E+02 0.256E+04 -.242E+00 0.189E-01 0.660E+00 -.999E-04 0.250E-03 -.696E-03
-.668E+01 -.354E+01 -.263E+04 0.670E+01 0.355E+01 0.263E+04 -.215E-01 0.309E-02 0.943E+00 -.117E-03 0.377E-04 -.937E-03
-.430E+02 -.665E+02 -.255E+04 0.431E+02 0.665E+02 0.255E+04 -.139E+00 -.629E-01 0.338E+00 -.137E-03 0.826E-04 -.822E-03
-.156E+01 -.348E+02 -.262E+04 0.161E+01 0.348E+02 0.262E+04 -.579E-01 -.228E-01 0.916E+00 0.228E-03 -.172E-03 -.846E-03
-.156E+02 -.251E+02 -.262E+04 0.156E+02 0.251E+02 0.262E+04 0.163E-01 0.592E-02 0.943E+00 -.427E-04 0.903E-04 -.888E-03
-.599E+02 0.774E+02 -.284E+03 0.650E+02 -.838E+02 0.283E+03 -.511E+01 0.626E+01 0.131E+01 -.117E-04 0.172E-04 0.572E-04
-.491E+02 -.764E+02 -.275E+03 0.530E+02 0.831E+02 0.273E+03 -.388E+01 -.663E+01 0.223E+01 -.911E-05 0.638E-05 0.486E-04
-.456E+02 0.880E+01 -.310E+03 0.535E+02 -.958E+01 0.310E+03 -.781E+01 0.741E+00 -.711E+00 0.313E-05 0.409E-05 0.390E-04
0.348E+02 -.885E+02 -.313E+03 -.368E+02 0.964E+02 0.313E+03 0.189E+01 -.796E+01 -.164E+00 0.137E-04 -.801E-05 0.340E-04
0.899E+00 0.344E+02 -.175E+04 -.387E+02 -.361E+02 0.177E+04 0.378E+02 0.160E+01 -.157E+02 -.481E-04 0.666E-04 0.327E-03
0.148E+03 0.435E+02 -.187E+04 -.176E+03 -.774E+02 0.188E+04 0.279E+02 0.337E+02 -.413E+01 0.752E-04 -.230E-05 0.220E-03
-.310E+03 0.349E+02 -.145E+04 0.359E+03 -.362E+02 0.144E+04 -.492E+02 0.144E+01 0.863E+01 -.630E-04 0.537E-04 0.250E-03
0.152E+03 -.245E+03 -.146E+04 -.178E+03 0.288E+03 0.146E+04 0.264E+02 -.421E+02 -.250E+01 0.305E-04 -.339E-04 0.247E-03
0.885E+02 0.205E+03 -.151E+04 -.922E+02 -.212E+03 0.151E+04 0.339E+01 0.686E+01 -.199E+01 -.113E-04 0.519E-04 0.271E-03
-----------------------------------------------------------------------------------------------
-.315E+02 0.561E+01 0.134E+02 -.284E-12 -.568E-13 -.236E-10 0.315E+02 -.561E+01 -.133E+02 -.724E-05 0.150E-03 -.115E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04845 6.38609 29.05022 0.001193 -0.000420 -0.025958
9.66386 8.78441 29.04701 0.001093 -0.002204 -0.020550
8.27934 6.38665 29.04879 -0.001005 -0.001494 -0.036597
6.89191 8.78728 29.04271 -0.000079 -0.001675 -0.032077
12.43589 3.98433 0.00714 0.000015 -0.001831 -0.022830
11.05001 1.58593 29.04968 -0.002801 -0.002318 -0.029859
9.66485 3.98384 29.04642 -0.000206 -0.002477 -0.031611
2.73559 1.58631 0.00948 -0.001112 -0.001505 -0.023648
15.20538 8.78746 29.04264 0.001949 0.002924 -0.028080
13.81931 6.38514 29.05218 0.000197 0.003104 -0.026239
12.43491 8.78510 29.04593 0.000688 -0.001244 -0.028308
5.50500 6.38629 29.04729 0.003329 -0.000143 -0.031827
8.27880 1.58259 29.04826 0.004052 -0.000895 -0.031334
6.89167 3.98314 29.04692 0.003094 -0.000160 -0.025477
5.50496 1.58299 0.00515 0.003811 -0.002765 -0.025409
4.11827 3.98331 0.00719 0.002295 -0.000912 -0.030694
12.43586 7.18212 2.28958 -0.000205 -0.000934 0.036075
11.05286 4.78360 2.29103 0.002458 0.005474 0.026731
9.66595 7.18318 2.29251 0.001040 0.003741 0.028207
13.82606 4.78154 2.30609 0.011572 -0.003232 0.050104
11.04966 9.58306 2.29097 -0.004142 0.001709 0.034800
4.12387 2.38763 2.31339 -0.003758 0.011583 0.039534
8.28234 9.58635 2.28798 0.004115 0.002610 0.031853
12.44901 2.38915 2.30620 0.011002 0.008110 0.040190
8.27990 4.78192 2.28093 0.006116 0.009133 0.020598
6.89389 7.18602 2.28034 0.006095 0.003865 0.024865
5.50655 4.78264 2.28966 -0.012832 -0.000675 0.041434
15.20704 7.18188 2.28243 0.003170 -0.007064 0.036162
9.66828 2.38388 2.28925 0.004701 -0.003191 0.025560
13.82166 9.58637 2.28800 0.006485 0.006012 0.024070
6.88811 2.38464 2.28992 -0.006110 0.004685 0.029947
16.59669 9.59073 2.28197 0.000253 0.004221 0.026846
5.49829 3.18649 4.56607 -0.010106 -0.000137 -0.030636
4.12306 5.58245 4.55972 0.000082 0.006227 -0.019406
2.75260 3.19047 4.60188 0.006341 0.009408 -0.006415
12.43490 5.58023 4.55603 0.001150 0.004068 -0.005277
6.89393 0.78364 4.55046 0.004381 0.007941 -0.012312
11.05385 7.98166 4.55045 0.002847 0.009281 -0.011760
4.12026 0.77772 4.55950 0.000397 0.008183 -0.006590
13.82639 7.98781 4.53975 0.002262 0.004130 -0.006403
9.66785 5.57601 4.54860 0.003559 0.009545 -0.021772
8.28374 3.17430 4.53318 -0.004667 0.014151 -0.002306
6.90012 5.59014 4.52833 -0.003636 -0.001617 -0.001000
11.06050 3.17677 4.54982 -0.005810 0.009492 -0.007931
8.27855 7.98776 4.54264 0.002934 0.006216 -0.014460
1.35468 0.78833 4.55201 -0.004993 0.002232 -0.011497
5.50660 7.99614 4.52703 -0.001856 -0.001492 -0.005653
9.66953 0.78462 4.55087 -0.000691 0.005071 -0.013450
6.89462 3.97996 6.78098 0.004636 0.003622 -0.037973
5.50632 1.56162 6.85189 0.000557 0.016303 -0.007036
4.09410 3.99138 6.91709 0.014762 -0.003681 -0.004955
8.28184 1.57288 6.85655 -0.003804 0.024589 -0.008968
5.51788 6.41237 6.80806 0.000864 -0.001748 0.011876
15.20975 8.78726 6.84787 -0.003150 0.008137 -0.013184
13.80774 6.40325 6.83827 -0.002379 0.003766 -0.000469
12.43656 8.78102 6.85173 0.001920 0.010655 -0.009426
2.72988 1.56483 6.86965 -0.006292 0.003286 -0.010263
12.41575 3.98232 6.86646 -0.003160 0.006666 -0.012592
11.05119 1.57756 6.85774 -0.012034 0.010215 -0.012568
9.67483 3.97805 6.84396 -0.032021 0.016600 0.005193
9.66637 8.77723 6.85531 -0.003532 0.005435 -0.015157
8.29282 6.39029 6.84325 -0.021700 -0.016360 0.011395
6.89730 8.78392 6.84510 -0.005851 0.000357 -0.013400
11.04864 6.38196 6.85663 -0.006729 0.011324 -0.015042
7.72514 3.50657 9.24352 0.035319 -0.114238 -0.075538
7.59417 5.04832 9.12751 0.036621 0.092710 -0.024871
5.30005 4.35742 9.32447 0.060737 -0.034731 0.036895
4.11764 5.37931 9.25505 -0.041761 -0.017590 -0.009016
7.09865 4.24320 9.40553 -0.070012 -0.068914 0.104585
4.31596 4.41969 9.23735 -0.085559 -0.167412 -0.104847
8.73035 4.30291 11.75050 0.317507 0.120465 0.133991
6.58279 5.54910 12.06336 0.112856 0.060981 0.046254
7.30789 4.29583 12.00520 -0.326462 -0.095165 0.135505
-----------------------------------------------------------------------------------
total drift: 0.000282 0.000478 0.000018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4892719047 eV
energy without entropy= -455.4904949506 energy(sigma->0) = -455.48967959
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.202 7.792
2 0.375 0.214 7.202 7.792
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 7.203 7.792
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 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.204 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.202 7.792
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 7.196 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.200 7.838
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.195 7.835
34 0.365 0.272 7.199 7.835
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 0.272 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.837
43 0.367 0.275 7.197 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 7.835
47 0.366 0.273 7.199 7.838
48 0.365 0.272 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 7.183 7.761
52 0.375 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 1.158 0.631 0.352 2.140
66 1.151 0.631 0.348 2.130
67 1.150 0.674 0.344 2.168
68 1.167 0.625 0.349 2.141
69 0.147 0.641 0.000 0.789
70 0.148 0.638 0.000 0.786
71 0.155 0.624 0.000 0.779
72 0.155 0.623 0.000 0.778
73 0.521 0.696 0.113 1.331
--------------------------------------------------
tot 29.43 21.41 462.33 513.18
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): 6990.683
User time (sec): 5476.123
System time (sec): 1514.560
Elapsed time (sec): 7003.890
Maximum memory used (kb): 218876.
Average memory used (kb): N/A
Minor page faults: 176241
Major page faults: 0
Voluntary context switches: 3766