./iterations/neb0_image01_iter40_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 20:45:17
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.81
7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 0.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 16 2.77 14 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 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 17 2.77 41 2.77 29 2.77 44 2.77 19 2.77 25 2.77 24 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 41 2.77 18 2.77 25 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 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 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.81 15 2.81 8 2.81
23 0.248 0.998 0.079- 21 2.77 39 2.77 46 2.77 24 2.77 45 2.77 32 2.77 19 2.77 26 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.80 8 2.80 5 2.80 6 2.81
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 26 2.77 18 2.77 31 2.77
27 2.77 14 2.79 3 2.80 7 2.80
26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78
33 2.78 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 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 27 2.77 40 2.78 43 2.78 36 2.78 28 2.78
47 2.78 53 2.78 55 2.79 51 2.84
35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 58 2.78 46 2.78 44 2.78
57 2.79 20 2.79 24 2.80 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.331 0.081 0.157- 22 2.77 45 2.77 21 2.77 46 2.77 23 2.77 38 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.80
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 56 2.81 54 2.81
41 0.582 0.581 0.157- 43 2.77 36 2.77 18 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.80 62 2.80
42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 42 2.77 41 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.831 0.157- 19 2.76 43 2.76 26 2.77 39 2.77 23 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 32 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78
34 2.78 43 2.78 54 2.81 63 2.81
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77
37 2.77 59 2.80 52 2.80 54 2.80
49 0.416 0.413 0.234- 66 2.71 65 2.72 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78
50 2.79 51 2.80 53 2.81
50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.78 52 2.78 49 2.79 39 2.79 37 2.79 33 2.80
51 2.81
51 0.163 0.416 0.238- 67 2.75 68 2.77 55 2.78 58 2.78 57 2.80 53 2.80 49 2.80 35 2.80
50 2.81 34 2.84 33 2.85
52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.164 0.667 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.79 51 2.80 55 2.80
49 2.81
54 0.915 0.915 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 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 35 2.79 58 2.79 51 2.80 46 2.80
39 2.80
58 0.913 0.414 0.236- 60 2.75 64 2.77 59 2.77 51 2.78 35 2.78 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.77 58 2.77 52 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.913 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.80
62 0.416 0.665 0.236- 66 2.74 61 2.75 64 2.75 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80
45 2.81 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.81
47 2.81
64 0.665 0.664 0.236- 62 2.75 55 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.506 0.366 0.323- 69 0.98 66 1.59 49 2.72
66 0.418 0.530 0.316- 69 1.00 65 1.59 67 2.36 49 2.71 62 2.74
67 0.253 0.457 0.321- 70 1.00 68 1.55 66 2.36 51 2.75
68 0.094 0.563 0.320- 70 0.98 67 1.55 51 2.77
69 0.411 0.446 0.323- 65 0.98 66 1.00
70 0.161 0.463 0.317- 68 0.98 67 1.00
71 0.564 0.447 0.401-
72 0.302 0.576 0.412-
73 0.435 0.446 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664057870 0.665204630 0.999945740
0.414288570 0.914966340 0.999848430
0.414275390 0.665258490 0.999999660
0.164204360 0.915167910 0.999763520
0.914335760 0.414985120 0.000110400
0.914171570 0.165180000 0.999905890
0.664324360 0.415029990 0.999829700
0.164160670 0.165291540 0.000109690
0.914101970 0.915274860 0.999850570
0.914068810 0.665143760 0.000014430
0.664226770 0.915090440 0.999835630
0.164226960 0.665217300 0.000020500
0.664425990 0.164998320 0.999894820
0.414291020 0.415051440 0.999985350
0.414215260 0.164982120 0.000070280
0.164150950 0.415034620 0.000025630
0.747721230 0.748043890 0.078886190
0.747803800 0.498257840 0.078871430
0.497780990 0.748206320 0.079073000
0.998185150 0.497923420 0.079305420
0.497584410 0.998218770 0.078882380
0.247549890 0.248756720 0.079444850
0.247855070 0.998414520 0.078779610
0.998444610 0.248807620 0.079313380
0.497790550 0.498202540 0.078799660
0.247821120 0.748284600 0.078850630
0.247633040 0.498070030 0.078985550
0.997777160 0.747889600 0.078773930
0.747887310 0.248319250 0.078925840
0.747557890 0.998456580 0.078870360
0.497133970 0.248416940 0.078906390
0.997706540 0.998687090 0.078739990
0.330315600 0.331523410 0.157087740
0.081484830 0.581184040 0.156916720
0.082433410 0.332085070 0.158119110
0.831064740 0.581013860 0.156679020
0.581352320 0.081421200 0.156613230
0.581510010 0.831205550 0.156596720
0.331403970 0.080725720 0.156744830
0.831292450 0.831687720 0.156328420
0.581553970 0.580660710 0.156755880
0.582064240 0.330419900 0.156203370
0.331591930 0.581805630 0.156275590
0.832012950 0.330815260 0.156558360
0.331007860 0.831392050 0.156582710
0.081252220 0.081642080 0.156574760
0.080507860 0.832310130 0.156089370
0.831436100 0.081397430 0.156703520
0.416436240 0.413391130 0.233629780
0.415961130 0.162075180 0.235697610
0.162976170 0.415769090 0.237954370
0.665852130 0.163115700 0.236131090
0.164407060 0.667336590 0.234621680
0.914716380 0.914504460 0.235833430
0.912640320 0.665995070 0.235237040
0.664978650 0.913888030 0.235775740
0.165350400 0.162533860 0.235985020
0.913487010 0.414066850 0.235954030
0.915047270 0.163795240 0.235886460
0.665890740 0.413886880 0.235907590
0.415221590 0.913422060 0.235828430
0.415796840 0.664664580 0.236227390
0.165204540 0.914120030 0.235728690
0.664603070 0.663994110 0.235906410
0.505802360 0.366389650 0.322632300
0.418264740 0.530058340 0.315533410
0.252903490 0.456619210 0.321455640
0.094199350 0.562678760 0.320078660
0.411068180 0.446273920 0.323384250
0.160774700 0.462934590 0.317447070
0.563514010 0.446548060 0.400547290
0.301842800 0.575664480 0.411764280
0.435181580 0.446471160 0.411185490
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66405787 0.66520463 0.99994574
0.41428857 0.91496634 0.99984843
0.41427539 0.66525849 0.99999966
0.16420436 0.91516791 0.99976352
0.91433576 0.41498512 0.00011040
0.91417157 0.16518000 0.99990589
0.66432436 0.41502999 0.99982970
0.16416067 0.16529154 0.00010969
0.91410197 0.91527486 0.99985057
0.91406881 0.66514376 0.00001443
0.66422677 0.91509044 0.99983563
0.16422696 0.66521730 0.00002050
0.66442599 0.16499832 0.99989482
0.41429102 0.41505144 0.99998535
0.41421526 0.16498212 0.00007028
0.16415095 0.41503462 0.00002563
0.74772123 0.74804389 0.07888619
0.74780380 0.49825784 0.07887143
0.49778099 0.74820632 0.07907300
0.99818515 0.49792342 0.07930542
0.49758441 0.99821877 0.07888238
0.24754989 0.24875672 0.07944485
0.24785507 0.99841452 0.07877961
0.99844461 0.24880762 0.07931338
0.49779055 0.49820254 0.07879966
0.24782112 0.74828460 0.07885063
0.24763304 0.49807003 0.07898555
0.99777716 0.74788960 0.07877393
0.74788731 0.24831925 0.07892584
0.74755789 0.99845658 0.07887036
0.49713397 0.24841694 0.07890639
0.99770654 0.99868709 0.07873999
0.33031560 0.33152341 0.15708774
0.08148483 0.58118404 0.15691672
0.08243341 0.33208507 0.15811911
0.83106474 0.58101386 0.15667902
0.58135232 0.08142120 0.15661323
0.58151001 0.83120555 0.15659672
0.33140397 0.08072572 0.15674483
0.83129245 0.83168772 0.15632842
0.58155397 0.58066071 0.15675588
0.58206424 0.33041990 0.15620337
0.33159193 0.58180563 0.15627559
0.83201295 0.33081526 0.15655836
0.33100786 0.83139205 0.15658271
0.08125222 0.08164208 0.15657476
0.08050786 0.83231013 0.15608937
0.83143610 0.08139743 0.15670352
0.41643624 0.41339113 0.23362978
0.41596113 0.16207518 0.23569761
0.16297617 0.41576909 0.23795437
0.66585213 0.16311570 0.23613109
0.16440706 0.66733659 0.23462168
0.91471638 0.91450446 0.23583343
0.91264032 0.66599507 0.23523704
0.66497865 0.91388803 0.23577574
0.16535040 0.16253386 0.23598502
0.91348701 0.41406685 0.23595403
0.91504727 0.16379524 0.23588646
0.66589074 0.41388688 0.23590759
0.41522159 0.91342206 0.23582843
0.41579684 0.66466458 0.23622739
0.16520454 0.91412003 0.23572869
0.66460307 0.66399411 0.23590641
0.50580236 0.36638965 0.32263230
0.41826474 0.53005834 0.31553341
0.25290349 0.45661921 0.32145564
0.09419935 0.56267876 0.32007866
0.41106818 0.44627392 0.32338425
0.16077470 0.46293459 0.31744707
0.56351401 0.44654806 0.40054729
0.30184280 0.57566448 0.41176428
0.43518158 0.44647116 0.41118549
position of ions in cartesian coordinates (Angst):
11.04987137 6.38698673 29.05083435
9.66524568 8.78508298 29.04800726
8.28085665 6.38750387 29.05240085
6.89370454 8.78701837 29.04554042
12.43759795 3.98449490 0.00320739
11.05099547 1.58598185 29.04967661
9.66599538 3.98492572 29.04746310
2.73631821 1.58705280 0.00318676
15.20833695 8.78804525 29.04806943
13.82138014 6.38640229 0.00041923
12.43697336 8.78627453 29.04763539
5.50836647 6.38710839 0.00059557
8.28108416 1.58423744 29.04935500
6.89401974 3.98513168 29.05198511
5.50693310 1.58408190 0.00204180
4.12064865 3.98497018 0.00074461
12.43665391 7.18237094 2.29183399
11.05289295 4.78404099 2.29140518
9.66649198 7.18393052 2.29726127
13.82699201 4.78083004 2.30401363
11.05024396 9.58443425 2.29172330
4.12353115 2.38844680 2.30806441
8.28260496 9.58631376 2.28873759
12.44890771 2.38893552 2.30424489
8.28071459 4.78351002 2.28932009
6.89564593 7.18468212 2.29080089
5.50650882 4.78223772 2.29472064
15.20814361 7.18088952 2.28857257
9.66829682 2.38424642 2.29298592
13.82299313 9.58671760 2.29137409
6.88876124 2.38518439 2.29242085
16.59764393 9.58893085 2.28758653
5.49995925 3.18313422 4.56377754
4.12517862 5.58025995 4.55880900
2.75482783 3.18852702 4.59374133
12.43475247 5.57862596 4.55190324
6.89674915 0.78176865 4.54999188
11.05488928 7.98085068 4.54951223
4.12174152 0.77509097 4.55381518
13.82687501 7.98548025 4.54171747
9.66649394 5.57523518 4.55413621
8.28495391 3.17253883 4.53808446
6.90153669 5.58622817 4.54018263
11.05830183 3.17633489 4.54839778
8.27863093 7.98264136 4.54910520
1.35341397 0.78388944 4.54887424
5.50645190 7.99145634 4.53477249
9.66927116 0.78154042 4.55261503
6.90859973 3.96919015 6.78750833
5.51017491 1.55617081 6.84758377
4.11169548 3.99202222 6.91314809
8.28645942 1.56616140 6.86017741
5.52211139 6.40745683 6.81632541
15.21087818 8.78064823 6.85152967
13.81026181 6.39457617 6.83420310
12.43864388 8.77472955 6.84985364
2.73422157 1.56057484 6.85593373
12.42309756 3.97567810 6.85503339
11.05302792 1.57268602 6.85307032
9.67702491 3.97395011 6.85368420
9.66702934 8.77025552 6.85138441
8.29443250 6.38180142 6.86297516
6.89898456 8.77695711 6.84848672
11.04920549 6.37536388 6.85364992
7.63884260 3.51790371 9.37324609
7.57561094 5.08937466 9.16700623
5.33516123 4.38424615 9.33906128
4.16356014 5.40258082 9.29905670
7.03136868 4.28491547 9.39509205
4.34874758 4.44488350 9.22260266
8.72303998 4.28754763 11.63686439
6.53766792 5.52726369 11.96274499
7.29980492 4.28680927 11.94592974
--------------------------------------------------------------------------------------------------------
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 4698 (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) : 0.4217810E+04 (-0.2538140E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.704537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010565 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166014
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -401116.49952141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38727837
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00201240
eigenvalues EBANDS = 2463.90046929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.80992758 eV
energy without entropy = 4217.81193997 energy(sigma->0) = 4217.81059837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4323050E+04 (-0.3927945E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.704537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010565 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166014
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -401116.49952141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38727837
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00243642
eigenvalues EBANDS = -1859.14886143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.23982717 eV
energy without entropy = -105.23739075 energy(sigma->0) = -105.23901503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3219770E+03 (-0.3007500E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.704537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010565 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166014
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -401116.49952141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38727837
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01167950
eigenvalues EBANDS = -2181.13997275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.21682256 eV
energy without entropy = -427.22850206 energy(sigma->0) = -427.22071573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8499806E+01 (-0.8398799E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.704537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010565 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166014
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -401116.49952141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38727837
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01287920
eigenvalues EBANDS = -2189.64097807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.71662819 eV
energy without entropy = -435.72950739 energy(sigma->0) = -435.72092126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2799811E+00 (-0.2792652E+00)
number of electron 674.0000008 magnetization 69.8764373
augmentation part 188.3678769 magnetization 53.6239812
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.704537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99311E+01 rms(broyden)= 0.99307E+01
rms(prec ) = 0.10006E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166014
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -401116.49952141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38727837
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01296559
eigenvalues EBANDS = -2189.92104552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.99660924 eV
energy without entropy = -436.00957483 energy(sigma->0) = -436.00093111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4753977E+02 (-0.1100841E+02)
number of electron 674.0000009 magnetization 67.0487761
augmentation part 199.4135572 magnetization 50.7005565
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.764935 electrons x Angstroem
Tr[quadrupol] -14394.119449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017118 eV
added-field ion interaction 36.356808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71623E+01 rms(broyden)= 0.71617E+01
rms(prec ) = 0.76453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.99191549
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400266.22450239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92900446
PAW double counting = 52060.17342643 -50352.00320125
entropy T*S EENTRO = 0.02113623
eigenvalues EBANDS = -2943.87474785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.45683900 eV
energy without entropy = -388.47797523 energy(sigma->0) = -388.46388441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11223
total energy-change (2. order) :-0.3817643E+03 (-0.4039241E+02)
number of electron 674.0000008 magnetization 65.4491767
augmentation part 182.3394654 magnetization 47.8646689
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.242938 electrons x Angstroem
Tr[quadrupol] -14407.112417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.140201 eV
added-field ion interaction -240.842541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14469E+02 rms(broyden)= 0.14469E+02
rms(prec ) = 0.19324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6184
1.0807 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1111.66948382
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -401137.56680706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.55496185
PAW double counting = 56043.66401986 -54369.18318231
entropy T*S EENTRO = 0.00169141
eigenvalues EBANDS = -2134.89140303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -770.22110558 eV
energy without entropy = -770.22279700 energy(sigma->0) = -770.22166939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10074
total energy-change (2. order) : 0.2745569E+03 (-0.1111456E+02)
number of electron 674.0000008 magnetization 62.6761354
augmentation part 196.2261386 magnetization 50.1890406
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.386571 electrons x Angstroem
Tr[quadrupol] -14410.666557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.166630 eV
added-field ion interaction 84.949444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90489E+01 rms(broyden)= 0.90486E+01
rms(prec ) = 0.10282E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
1.4101 0.3348 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1438.43504005
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400860.49600078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.84830472
PAW double counting = 57999.74874885 -56349.77892005
entropy T*S EENTRO = -0.00684771
eigenvalues EBANDS = -2439.94466597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.66421101 eV
energy without entropy = -495.65736331 energy(sigma->0) = -495.66192844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) : 0.8573633E+02 (-0.6745290E+01)
number of electron 674.0000009 magnetization 60.2509847
augmentation part 200.6764193 magnetization 48.7924023
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.254184 electrons x Angstroem
Tr[quadrupol] -14388.758336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001890 eV
added-field ion interaction -10.564401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54666E+01 rms(broyden)= 0.54664E+01
rms(prec ) = 0.71737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
1.7165 0.6119 0.3875 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.08593385
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400244.52296444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.10806986
PAW double counting = 60674.49717617 -59053.47965661
entropy T*S EENTRO = -0.01391422
eigenvalues EBANDS = -2850.13265077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92787629 eV
energy without entropy = -409.91396207 energy(sigma->0) = -409.92323821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) : 0.2185834E+02 (-0.4053226E+01)
number of electron 674.0000009 magnetization 58.5636245
augmentation part 200.2816838 magnetization 43.5053537
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.946316 electrons x Angstroem
Tr[quadrupol] -14410.881101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.110823 eV
added-field ion interaction -57.664509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40991E+01 rms(broyden)= 0.40987E+01
rms(prec ) = 0.57307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
1.8745 0.6234 0.4177 0.4177 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.87689376
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400774.55895615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86950469
PAW double counting = 61176.17734295 -59548.79534338
entropy T*S EENTRO = 0.00551246
eigenvalues EBANDS = -2259.17461768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.06953348 eV
energy without entropy = -388.07504594 energy(sigma->0) = -388.07137096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) :-0.2057704E+01 (-0.2318815E+01)
number of electron 674.0000008 magnetization 56.7363759
augmentation part 199.7782456 magnetization 41.5299256
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.236696 electrons x Angstroem
Tr[quadrupol] -14421.212234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001639 eV
added-field ion interaction -8.425154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46541E+01 rms(broyden)= 0.46539E+01
rms(prec ) = 0.60221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6832
2.1853 0.7343 0.4213 0.4213 0.1280 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22543195
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400976.16855149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89893271
PAW double counting = 61664.75587880 -60039.20945267
entropy T*S EENTRO = -0.00699015
eigenvalues EBANDS = -2108.15261611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.12723709 eV
energy without entropy = -390.12024694 energy(sigma->0) = -390.12490704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9953
total energy-change (2. order) : 0.1381470E+02 (-0.7368686E+00)
number of electron 674.0000009 magnetization 55.8965222
augmentation part 200.5096955 magnetization 40.1470188
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.347427 electrons x Angstroem
Tr[quadrupol] -14413.787710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003531 eV
added-field ion interaction 14.439753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28945E+01 rms(broyden)= 0.28939E+01
rms(prec ) = 0.36456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
2.0425 0.6454 0.6454 0.3854 0.3854 0.1272 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.08844739
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400809.28204240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74746689
PAW double counting = 62437.51161028 -60821.22513977
entropy T*S EENTRO = 0.00432605
eigenvalues EBANDS = -2273.68733259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.31253429 eV
energy without entropy = -376.31686034 energy(sigma->0) = -376.31397630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.7714629E+00 (-0.3203114E+00)
number of electron 674.0000009 magnetization 55.1773331
augmentation part 200.9464040 magnetization 38.9896513
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.466137 electrons x Angstroem
Tr[quadrupol] -14408.974895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006357 eV
added-field ion interaction 13.810494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23661E+01 rms(broyden)= 0.23661E+01
rms(prec ) = 0.30842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6143
2.0812 0.5622 0.5622 0.6098 0.3713 0.3713 0.1274 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.45636230
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400702.39708232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.72194216
PAW double counting = 62095.46550995 -60476.30442083
entropy T*S EENTRO = 0.00063562
eigenvalues EBANDS = -2381.01414813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.54107137 eV
energy without entropy = -375.54170699 energy(sigma->0) = -375.54128324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.7222092E+00 (-0.1474828E+00)
number of electron 674.0000009 magnetization 53.8157375
augmentation part 200.9847942 magnetization 38.2273700
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.459589 electrons x Angstroem
Tr[quadrupol] -14405.675611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006179 eV
added-field ion interaction 10.874011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15206E+01 rms(broyden)= 0.15205E+01
rms(prec ) = 0.17714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.1500 0.7513 0.7513 0.6518 0.3866 0.3866 0.1274 0.2421 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.52005735
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400637.39431484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.55998593
PAW double counting = 62139.33785777 -60520.62065209
entropy T*S EENTRO = -0.01481837
eigenvalues EBANDS = -2439.73710782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.81886220 eV
energy without entropy = -374.80404383 energy(sigma->0) = -374.81392274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) :-0.3027182E+01 (-0.1136360E+00)
number of electron 674.0000009 magnetization 51.6466192
augmentation part 201.0887883 magnetization 35.7496641
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.468191 electrons x Angstroem
Tr[quadrupol] -14401.520341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006413 eV
added-field ion interaction 9.680614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13064E+01 rms(broyden)= 0.13062E+01
rms(prec ) = 0.14943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6292
2.1110 0.8532 0.8532 0.5859 0.5859 0.3717 0.3717 0.1274 0.2247 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.32642653
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400560.37385757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.62619782
PAW double counting = 62280.93063409 -60663.61091329
entropy T*S EENTRO = -0.00935306
eigenvalues EBANDS = -2514.26530809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.84604370 eV
energy without entropy = -377.83669064 energy(sigma->0) = -377.84292601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10691
total energy-change (2. order) :-0.5641898E+01 (-0.1325695E+00)
number of electron 674.0000009 magnetization 49.2786066
augmentation part 200.8297235 magnetization 34.1921063
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.471252 electrons x Angstroem
Tr[quadrupol] -14401.262720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006497 eV
added-field ion interaction 11.149942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14769E+01 rms(broyden)= 0.14769E+01
rms(prec ) = 0.18032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
1.8651 1.1061 1.1061 0.7000 0.7000 0.3580 0.3580 0.3768 0.1274 0.2413
0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.79567007
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400577.81285908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.63439190
PAW double counting = 62241.27150149 -60622.13827691
entropy T*S EENTRO = -0.01862976
eigenvalues EBANDS = -2502.74986940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48794183 eV
energy without entropy = -383.46931207 energy(sigma->0) = -383.48173191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.3520493E+01 (-0.1438230E+00)
number of electron 674.0000009 magnetization 46.9326422
augmentation part 200.4416981 magnetization 31.5808154
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.417431 electrons x Angstroem
Tr[quadrupol] -14403.007613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005098 eV
added-field ion interaction 9.876543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98903E+00 rms(broyden)= 0.98900E+00
rms(prec ) = 0.11791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6713
1.8115 1.8115 0.9340 0.7013 0.7013 0.5930 0.3595 0.3595 0.1274 0.2484
0.2230 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.52367118
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400634.73531941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16101507
PAW double counting = 62115.75550945 -60493.76293245
entropy T*S EENTRO = -0.00858443
eigenvalues EBANDS = -2448.47192416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.00843488 eV
energy without entropy = -386.99985045 energy(sigma->0) = -387.00557340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10677
total energy-change (2. order) :-0.3896479E+01 (-0.9382902E-01)
number of electron 674.0000009 magnetization 44.6009004
augmentation part 200.2951709 magnetization 29.9015393
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.432057 electrons x Angstroem
Tr[quadrupol] -14403.752531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005461 eV
added-field ion interaction 10.222581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69690E+00 rms(broyden)= 0.69688E+00
rms(prec ) = 0.78387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
1.9441 1.9441 0.9873 0.6765 0.6765 0.6088 0.3710 0.3710 0.4077 0.1274
0.2410 0.2287 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.86934560
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400657.28852910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.22852006
PAW double counting = 62092.97915316 -60470.27660552
entropy T*S EENTRO = -0.00810240
eigenvalues EBANDS = -2427.93882580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.90491413 eV
energy without entropy = -390.89681173 energy(sigma->0) = -390.90221333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) :-0.3270644E+01 (-0.6564886E-01)
number of electron 674.0000009 magnetization 40.4414697
augmentation part 200.3488596 magnetization 26.5083053
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.488543 electrons x Angstroem
Tr[quadrupol] -14403.710305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006982 eV
added-field ion interaction 23.220078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63748E+00 rms(broyden)= 0.63748E+00
rms(prec ) = 0.72535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.1853 2.1853 0.9456 0.9456 0.7182 0.7182 0.6482 0.3675 0.3675 0.1274
0.3191 0.2422 0.2242 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.86532047
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400644.33183517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.83440507
PAW double counting = 62099.72568044 -60477.47946489
entropy T*S EENTRO = -0.01380694
eigenvalues EBANDS = -2454.30598716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.17555829 eV
energy without entropy = -394.16175135 energy(sigma->0) = -394.17095598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11919
total energy-change (2. order) :-0.4489496E+01 (-0.1740212E+00)
number of electron 674.0000009 magnetization 37.4060425
augmentation part 200.4802671 magnetization 25.0594133
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.537670 electrons x Angstroem
Tr[quadrupol] -14403.030620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008457 eV
added-field ion interaction 27.159250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74624E+00 rms(broyden)= 0.74624E+00
rms(prec ) = 0.87240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
2.3047 2.3047 1.0830 1.0830 0.7232 0.7232 0.5076 0.5076 0.3640 0.3640
0.1274 0.3168 0.2381 0.2231 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.80301834
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400617.34753899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.88889439
PAW double counting = 62054.64008157 -60432.88662481
entropy T*S EENTRO = -0.01682052
eigenvalues EBANDS = -2486.27619419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.66505434 eV
energy without entropy = -398.64823383 energy(sigma->0) = -398.65944750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.2577809E+01 (-0.1005344E+00)
number of electron 674.0000009 magnetization 34.5975128
augmentation part 200.4604857 magnetization 23.4020725
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.532363 electrons x Angstroem
Tr[quadrupol] -14403.221650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008291 eV
added-field ion interaction 28.479586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74630E+00 rms(broyden)= 0.74630E+00
rms(prec ) = 0.88001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
2.5595 2.3936 1.2482 1.2482 0.6954 0.6954 0.6165 0.6165 0.3643 0.3643
0.3594 0.1274 0.2610 0.2426 0.2229 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.12351979
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400615.41354625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.22925270
PAW double counting = 61998.53855415 -60376.68321003
entropy T*S EENTRO = -0.01698320
eigenvalues EBANDS = -2490.55057995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.24286292 eV
energy without entropy = -401.22587973 energy(sigma->0) = -401.23720186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11556
total energy-change (2. order) :-0.2416039E+01 (-0.7841418E-01)
number of electron 674.0000009 magnetization 30.1053643
augmentation part 200.3533959 magnetization 19.9623805
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.480797 electrons x Angstroem
Tr[quadrupol] -14403.686249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006763 eV
added-field ion interaction 22.851921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73280E+00 rms(broyden)= 0.73280E+00
rms(prec ) = 0.87239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
3.6604 2.3698 1.4250 1.4250 0.6925 0.6925 0.6689 0.6689 0.4874 0.3655
0.3655 0.1274 0.2986 0.1839 0.2427 0.2249 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.49738371
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400628.35603632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.54237238
PAW double counting = 61934.35568414 -60312.16881221
entropy T*S EENTRO = -0.01622701
eigenvalues EBANDS = -2473.04339636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.65890182 eV
energy without entropy = -403.64267480 energy(sigma->0) = -403.65349281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12398
total energy-change (2. order) :-0.3013491E+01 (-0.1342505E+00)
number of electron 674.0000009 magnetization 26.3299188
augmentation part 200.1642598 magnetization 18.2247244
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.344140 electrons x Angstroem
Tr[quadrupol] -14405.240787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003465 eV
added-field ion interaction 16.356726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71926E+00 rms(broyden)= 0.71925E+00
rms(prec ) = 0.85526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
4.3796 2.5154 1.4746 1.4746 0.6989 0.6989 0.6829 0.6829 0.5897 0.3654
0.3654 0.1274 0.2981 0.2981 0.2378 0.2231 0.1836 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.00548651
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400658.26551882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.33789333
PAW double counting = 61827.44307639 -60204.72221731
entropy T*S EENTRO = -0.02319292
eigenvalues EBANDS = -2437.97805019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.67239314 eV
energy without entropy = -406.64920022 energy(sigma->0) = -406.66466217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11870
total energy-change (2. order) :-0.2104518E+01 (-0.7322664E-01)
number of electron 674.0000009 magnetization 25.1695249
augmentation part 200.0767693 magnetization 18.7614539
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.177007 electrons x Angstroem
Tr[quadrupol] -14406.881657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000917 eV
added-field ion interaction 7.884909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66850E+00 rms(broyden)= 0.66850E+00
rms(prec ) = 0.78285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8151
4.3735 2.5114 1.4737 1.4737 0.6988 0.6988 0.6830 0.6830 0.5916 0.3654
0.3654 0.1274 0.2994 0.2994 0.2380 0.2231 0.1836 0.1796 0.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.53621814
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400685.80035425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64176166
PAW double counting = 61724.27768191 -60101.13818223
entropy T*S EENTRO = -0.02383346
eigenvalues EBANDS = -2402.80033244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77691080 eV
energy without entropy = -408.75307734 energy(sigma->0) = -408.76896632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.5835830E+00 (-0.8721333E-02)
number of electron 674.0000009 magnetization 24.2158343
augmentation part 200.0563530 magnetization 18.3134402
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.136097 electrons x Angstroem
Tr[quadrupol] -14407.795902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000542 eV
added-field ion interaction 11.341299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62505E+00 rms(broyden)= 0.62505E+00
rms(prec ) = 0.72039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7784
4.3740 2.5119 1.4738 1.4738 0.6988 0.6988 0.6828 0.6828 0.5911 0.3654
0.3654 0.1274 0.2993 0.2993 0.2380 0.2231 0.1836 0.1798 0.0495 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.99298223
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400695.39275273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12608531
PAW double counting = 61696.19811688 -60072.95816157
entropy T*S EENTRO = -0.02423535
eigenvalues EBANDS = -2396.83265841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36049377 eV
energy without entropy = -409.33625842 energy(sigma->0) = -409.35241532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10802
total energy-change (2. order) :-0.5544909E+00 (-0.4989177E-02)
number of electron 674.0000009 magnetization 24.0838674
augmentation part 200.0372505 magnetization 18.6538609
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.110876 electrons x Angstroem
Tr[quadrupol] -14408.503927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction 11.224499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60403E+00 rms(broyden)= 0.60403E+00
rms(prec ) = 0.68526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7925
4.3518 2.4992 1.4681 1.4681 0.6402 0.7003 0.7003 0.6801 0.6801 0.5865
0.3654 0.3654 0.1274 0.2997 0.2997 0.2909 0.2909 0.2381 0.2232 0.1835
0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.87636483
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400703.72016129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62521560
PAW double counting = 61678.76684541 -60055.47665273
entropy T*S EENTRO = -0.02380685
eigenvalues EBANDS = -2388.49291953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91498468 eV
energy without entropy = -409.89117784 energy(sigma->0) = -409.90704907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11196
total energy-change (2. order) :-0.1468999E+00 (-0.7595807E-03)
number of electron 674.0000009 magnetization 25.2935122
augmentation part 200.0348488 magnetization 19.9300378
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.120354 electrons x Angstroem
Tr[quadrupol] -14408.506415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction 13.261246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59577E+00 rms(broyden)= 0.59577E+00
rms(prec ) = 0.67195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
4.3523 2.4532 1.5771 1.4603 1.4603 0.7067 0.7067 0.6518 0.6518 0.5341
0.5106 0.5106 0.3655 0.3655 0.1274 0.2966 0.2820 0.2386 0.2233 0.1831
0.1831 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.91304770
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400704.55315296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47623878
PAW double counting = 61676.73163215 -60053.44082279
entropy T*S EENTRO = -0.02397988
eigenvalues EBANDS = -2389.69497740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06188453 eV
energy without entropy = -410.03790465 energy(sigma->0) = -410.05389124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11237
total energy-change (2. order) : 0.3206793E+00 (-0.2177378E-02)
number of electron 674.0000009 magnetization 30.2470553
augmentation part 200.0404577 magnetization 24.1813621
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.197195 electrons x Angstroem
Tr[quadrupol] -14408.546369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001138 eV
added-field ion interaction 22.904755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51729E+00 rms(broyden)= 0.51729E+00
rms(prec ) = 0.55326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
4.7940 4.5140 2.2873 1.3941 1.3941 0.7101 0.7101 0.8167 0.8167 0.7246
0.7246 0.5212 0.3654 0.3654 0.3470 0.1274 0.2981 0.2468 0.2385 0.2236
0.1842 0.1855 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.55584256
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400701.30603311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74820468
PAW double counting = 61699.03636032 -60075.78457577
entropy T*S EENTRO = -0.02856882
eigenvalues EBANDS = -2402.49256494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74120520 eV
energy without entropy = -409.71263638 energy(sigma->0) = -409.73168226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15861
total energy-change (2. order) : 0.6384873E+00 (-0.3390363E-01)
number of electron 674.0000009 magnetization 32.4040358
augmentation part 200.0449120 magnetization 23.6670240
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.351507 electrons x Angstroem
Tr[quadrupol] -14407.294604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003615 eV
added-field ion interaction 28.243256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41931E+00 rms(broyden)= 0.41929E+00
rms(prec ) = 0.42805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0091
6.2736 4.6296 2.3452 1.3962 1.3962 0.8367 0.8367 0.7086 0.7086 0.7276
0.7276 0.5273 0.3654 0.3654 0.3480 0.3480 0.1274 0.2980 0.2548 0.2388
0.2235 0.1842 0.1852 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.89186664
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400692.44753401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.59744666
PAW double counting = 61775.00325603 -60151.88104556
entropy T*S EENTRO = -0.01064235
eigenvalues EBANDS = -2416.78619518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.10271789 eV
energy without entropy = -409.09207554 energy(sigma->0) = -409.09917044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13125
total energy-change (2. order) :-0.3934710E+00 (-0.5003858E-02)
number of electron 674.0000009 magnetization 29.3019511
augmentation part 200.0465714 magnetization 19.8613423
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.379953 electrons x Angstroem
Tr[quadrupol] -14406.225414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004223 eV
added-field ion interaction 23.727076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46294E+00 rms(broyden)= 0.46294E+00
rms(prec ) = 0.46812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
4.8496 3.7352 2.2665 1.3840 1.3840 0.7640 0.7089 0.7089 0.8186 0.8186
0.7515 0.7515 0.5436 0.3654 0.3654 0.3571 0.3571 0.1274 0.2983 0.2511
0.2387 0.2235 0.1842 0.1853 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.37507787
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400684.11229004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36981525
PAW double counting = 61781.49087290 -60158.33086141
entropy T*S EENTRO = -0.00878523
eigenvalues EBANDS = -2420.81014807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49618885 eV
energy without entropy = -409.48740362 energy(sigma->0) = -409.49326044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12382
total energy-change (2. order) :-0.8060171E+00 (-0.6361005E-02)
number of electron 674.0000009 magnetization 17.6757067
augmentation part 200.0333022 magnetization 9.2639398
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.274969 electrons x Angstroem
Tr[quadrupol] -14407.166732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002212 eV
added-field ion interaction 13.069060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42444E+00 rms(broyden)= 0.42444E+00
rms(prec ) = 0.42972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
7.7501 2.5753 2.5753 2.1982 1.4412 1.4412 0.9021 0.9021 0.7070 0.7070
0.6977 0.6977 0.5896 0.5896 0.3654 0.3654 0.3724 0.1274 0.3004 0.2925
0.2476 0.2386 0.2235 0.1842 0.1853 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.71907390
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400699.69421214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43908323
PAW double counting = 61757.62564399 -60134.43430848
entropy T*S EENTRO = -0.01367542
eigenvalues EBANDS = -2394.47394090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30220595 eV
energy without entropy = -410.28853052 energy(sigma->0) = -410.29764747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17056
total energy-change (2. order) :-0.2310491E+01 (-0.1282581E+00)
number of electron 674.0000009 magnetization 8.0000813
augmentation part 199.9351306 magnetization 4.9292041
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.157924 electrons x Angstroem
Tr[quadrupol] -14412.086782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000730 eV
added-field ion interaction -5.621271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62368E+00 rms(broyden)= 0.62364E+00
rms(prec ) = 0.65071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
9.6906 2.8083 2.8083 2.1947 1.4791 1.4791 0.9584 0.9584 0.7064 0.7064
0.6872 0.6872 0.5910 0.5910 0.3654 0.3654 0.3738 0.1274 0.3072 0.2986
0.2483 0.2385 0.2235 0.1842 0.1854 0.1647 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.03022479
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400765.50911812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36536989
PAW double counting = 61626.75218251 -60003.37702413
entropy T*S EENTRO = -0.00008827
eigenvalues EBANDS = -2310.40437307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61269654 eV
energy without entropy = -412.61260827 energy(sigma->0) = -412.61266711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16494
total energy-change (2. order) :-0.1767351E+01 (-0.5586681E-01)
number of electron 674.0000009 magnetization 3.4356928
augmentation part 199.8778081 magnetization 2.1198837
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.487159 electrons x Angstroem
Tr[quadrupol] -14416.866360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006943 eV
added-field ion interaction -14.433307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47877E+00 rms(broyden)= 0.47871E+00
rms(prec ) = 0.56246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
11.0683 2.8083 2.8083 2.1784 1.5364 1.5364 0.8833 0.8833 0.7058 0.7058
0.6873 0.6873 0.6345 0.6345 0.3654 0.3654 0.4074 0.1274 0.3349 0.3084
0.2806 0.2503 0.2391 0.2234 0.1650 0.1842 0.1854 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.21197539
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400825.82095816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85528152
PAW double counting = 61526.25741452 -59902.70560996
entropy T*S EENTRO = 0.01234491
eigenvalues EBANDS = -2241.72062603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38004792 eV
energy without entropy = -414.39239283 energy(sigma->0) = -414.38416289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14864
total energy-change (2. order) :-0.4962638E+00 (-0.1500262E-01)
number of electron 674.0000009 magnetization 3.6172587
augmentation part 199.6451687 magnetization 2.7611073
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.646776 electrons x Angstroem
Tr[quadrupol] -14419.145529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012238 eV
added-field ion interaction -17.232624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66833E+00 rms(broyden)= 0.66777E+00
rms(prec ) = 0.79674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0826
11.0242 2.8081 2.8081 2.1774 1.5458 1.5458 0.7057 0.7057 0.8375 0.8375
0.6859 0.6859 0.6548 0.6548 0.3654 0.3654 0.4064 0.1274 0.3164 0.3164
0.2596 0.2596 0.2396 0.2232 0.2115 0.1842 0.1853 0.1650 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.40736354
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400850.70691618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58956057
PAW double counting = 61499.29188919 -59875.76600456
entropy T*S EENTRO = 0.00870839
eigenvalues EBANDS = -2214.23104255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87631173 eV
energy without entropy = -414.88502011 energy(sigma->0) = -414.87921452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10675
total energy-change (2. order) : 0.5649711E+00 (-0.6077328E-03)
number of electron 674.0000009 magnetization 2.4252058
augmentation part 199.7963100 magnetization 1.8441102
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.628659 electrons x Angstroem
Tr[quadrupol] -14418.842410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011562 eV
added-field ion interaction -16.749940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57318E+00 rms(broyden)= 0.57310E+00
rms(prec ) = 0.69610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
12.7484 2.6957 2.6957 2.0540 1.6504 1.6504 0.9017 0.9017 0.8456 0.8456
0.7090 0.7090 0.7142 0.5982 0.4968 0.4968 0.3654 0.3654 0.3707 0.1274
0.2995 0.2995 0.2488 0.2386 0.2235 0.1842 0.1853 0.1649 0.1730 0.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.89072339
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400843.74587180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09706332
PAW double counting = 61498.50512903 -59874.97329837
entropy T*S EENTRO = 0.00566551
eigenvalues EBANDS = -2221.62088154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31134059 eV
energy without entropy = -414.31700610 energy(sigma->0) = -414.31322909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14397
total energy-change (2. order) :-0.5400450E+00 (-0.5843899E-02)
number of electron 674.0000009 magnetization 2.8153434
augmentation part 199.7578385 magnetization 2.4901187
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.714392 electrons x Angstroem
Tr[quadrupol] -14419.451117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014931 eV
added-field ion interaction -19.034184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52258E+00 rms(broyden)= 0.52256E+00
rms(prec ) = 0.63147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
14.8300 2.8393 2.8393 1.8710 1.8710 1.6943 1.1019 1.1019 0.9510 0.9510
0.7076 0.7076 0.5972 0.5972 0.5871 0.5871 0.3654 0.3654 0.3790 0.3504
0.1274 0.2999 0.2829 0.2488 0.2387 0.2235 0.1842 0.1853 0.1649 0.1714
0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.60311058
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400846.50137808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45305206
PAW double counting = 61548.08199616 -59925.16162333
entropy T*S EENTRO = 0.00684566
eigenvalues EBANDS = -2215.86351856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85138564 eV
energy without entropy = -414.85823130 energy(sigma->0) = -414.85366752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15283
total energy-change (2. order) :-0.7748920E+00 (-0.8941150E-02)
number of electron 674.0000009 magnetization 1.9979479
augmentation part 200.0072128 magnetization 1.9726291
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.660514 electrons x Angstroem
Tr[quadrupol] -14417.659418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012763 eV
added-field ion interaction -37.305907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33400E+00 rms(broyden)= 0.33343E+00
rms(prec ) = 0.41220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
17.2692 2.8195 2.8195 2.1231 2.1231 1.4671 1.2880 1.2880 0.8489 0.8489
0.7071 0.7071 0.6501 0.6501 0.5460 0.5460 0.5220 0.3654 0.3654 0.3648
0.1274 0.3143 0.2951 0.2631 0.2484 0.2385 0.2235 0.1842 0.1853 0.1648
0.1711 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.33355473
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400815.42236908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39824770
PAW double counting = 61608.97095402 -59986.75679424
entropy T*S EENTRO = 0.00816053
eigenvalues EBANDS = -2227.68816120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62627767 eV
energy without entropy = -415.63443820 energy(sigma->0) = -415.62899784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13913
total energy-change (2. order) :-0.6339041E+00 (-0.3957634E-02)
number of electron 674.0000009 magnetization 0.9055641
augmentation part 200.0342151 magnetization 1.0022216
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.647610 electrons x Angstroem
Tr[quadrupol] -14417.048441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012270 eV
added-field ion interaction -46.238259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29773E+00 rms(broyden)= 0.29769E+00
rms(prec ) = 0.37564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
19.2317 2.6741 2.6741 2.1834 2.1834 1.4960 1.3826 1.3826 0.8591 0.8591
0.7068 0.7068 0.7116 0.7116 0.5952 0.5317 0.5317 0.3654 0.3654 0.3759
0.3759 0.1274 0.2997 0.2910 0.2487 0.2387 0.2235 0.2324 0.1842 0.1853
0.1648 0.1708 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.40169676
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400804.24412587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62883998
PAW double counting = 61631.48427923 -60009.54239558
entropy T*S EENTRO = 0.00454068
eigenvalues EBANDS = -2229.52314686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26018179 eV
energy without entropy = -416.26472247 energy(sigma->0) = -416.26169535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12063
total energy-change (2. order) :-0.8863445E-01 (-0.1555825E-02)
number of electron 674.0000009 magnetization 0.4394853
augmentation part 200.0276541 magnetization 0.6781620
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.706236 electrons x Angstroem
Tr[quadrupol] -14417.911887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014592 eV
added-field ion interaction -33.566878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24455E+00 rms(broyden)= 0.24454E+00
rms(prec ) = 0.29448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
20.6103 2.5611 2.5611 2.2530 2.2530 1.4695 1.4695 1.5325 0.8831 0.8831
0.7073 0.7073 0.7305 0.7305 0.6328 0.5365 0.5365 0.3654 0.3654 0.4458
0.3712 0.1274 0.3101 0.2969 0.2629 0.2480 0.2386 0.2235 0.1842 0.1853
0.1976 0.1648 0.1714 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.07075566
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400799.95566540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43036787
PAW double counting = 61632.07656173 -60010.17950217
entropy T*S EENTRO = 0.00607790
eigenvalues EBANDS = -2246.32754169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34881623 eV
energy without entropy = -416.35489413 energy(sigma->0) = -416.35084220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.1898434E+00 (-0.8482206E-03)
number of electron 674.0000009 magnetization 0.5999554
augmentation part 200.0415893 magnetization 0.9072442
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.706312 electrons x Angstroem
Tr[quadrupol] -14418.052715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014595 eV
added-field ion interaction -25.141010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20233E+00 rms(broyden)= 0.20232E+00
rms(prec ) = 0.23711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
21.1189 2.5335 2.5335 2.2824 2.2824 1.5156 1.5156 1.5667 0.8941 0.8941
0.7074 0.7074 0.7462 0.7462 0.6380 0.5503 0.5503 0.3654 0.3654 0.4554
0.3993 0.3613 0.1274 0.3003 0.2863 0.2235 0.2473 0.2399 0.2360 0.1842
0.1853 0.1743 0.1648 0.1673 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.49662034
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400789.57258715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13682836
PAW double counting = 61635.33157482 -60013.49684239
entropy T*S EENTRO = 0.00507217
eigenvalues EBANDS = -2264.96945562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53865960 eV
energy without entropy = -416.54373177 energy(sigma->0) = -416.54035032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10497
total energy-change (2. order) :-0.1429304E+00 (-0.3952746E-03)
number of electron 674.0000009 magnetization 0.7870764
augmentation part 200.0603173 magnetization 1.0564749
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.663578 electrons x Angstroem
Tr[quadrupol] -14416.963000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012882 eV
added-field ion interaction -37.478962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18556E+00 rms(broyden)= 0.18556E+00
rms(prec ) = 0.22466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
21.5996 2.5016 2.5016 2.3769 2.3769 1.6013 1.5184 1.5184 0.9666 0.9666
0.8693 0.8693 0.7073 0.7073 0.6324 0.6324 0.5610 0.5313 0.5313 0.3654
0.3654 0.3702 0.3248 0.1274 0.3015 0.2875 0.2235 0.2482 0.2388 0.2388
0.1842 0.1853 0.1710 0.1646 0.1653 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.16038106
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400777.41660492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92627469
PAW double counting = 61639.61924587 -60017.82543935
entropy T*S EENTRO = 0.00470005
eigenvalues EBANDS = -2264.68027730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68159002 eV
energy without entropy = -416.68629007 energy(sigma->0) = -416.68315670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11063
total energy-change (2. order) :-0.7338795E-01 (-0.6209376E-03)
number of electron 674.0000009 magnetization 0.7026268
augmentation part 200.0803234 magnetization 0.8998173
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.607519 electrons x Angstroem
Tr[quadrupol] -14415.985154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010798 eV
added-field ion interaction -39.750593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17811E+00 rms(broyden)= 0.17811E+00
rms(prec ) = 0.22216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
22.0129 2.4940 2.4940 2.5188 2.5188 1.7232 1.4443 1.4443 1.0779 1.0779
0.9359 0.9359 0.7071 0.7071 0.6692 0.6692 0.5548 0.5548 0.5521 0.3654
0.3654 0.3782 0.3782 0.1274 0.3062 0.2994 0.2823 0.2480 0.2235 0.2387
0.2348 0.1842 0.1853 0.1712 0.1649 0.1642 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.89083474
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400757.93771998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75325031
PAW double counting = 61643.62007858 -60021.85813314
entropy T*S EENTRO = 0.00398234
eigenvalues EBANDS = -2281.75740069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75497797 eV
energy without entropy = -416.75896031 energy(sigma->0) = -416.75630542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) : 0.1810122E-01 (-0.7242575E-03)
number of electron 674.0000009 magnetization 0.9636956
augmentation part 200.0988815 magnetization 1.1053271
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.579489 electrons x Angstroem
Tr[quadrupol] -14415.706848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009824 eV
added-field ion interaction -25.813694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13506E+00 rms(broyden)= 0.13506E+00
rms(prec ) = 0.15931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
21.8388 2.5010 2.5010 2.5855 2.5855 1.8011 1.5360 1.5360 1.1657 1.1657
0.9206 0.9206 0.7070 0.7070 0.6825 0.6825 0.5694 0.5694 0.5469 0.4689
0.3654 0.3654 0.3826 0.3501 0.1274 0.3033 0.2918 0.2733 0.2480 0.2235
0.2387 0.2353 0.1842 0.1853 0.1071 0.1712 0.1649 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.82870722
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400734.59622402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64001221
PAW double counting = 61645.06169282 -60023.32718715
entropy T*S EENTRO = 0.00320871
eigenvalues EBANDS = -2318.87721641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73687675 eV
energy without entropy = -416.74008547 energy(sigma->0) = -416.73794633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11193
total energy-change (2. order) :-0.1611824E+00 (-0.5314355E-03)
number of electron 674.0000009 magnetization 1.4587628
augmentation part 200.1153983 magnetization 1.5029078
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.518725 electrons x Angstroem
Tr[quadrupol] -14414.567191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007872 eV
added-field ion interaction -27.749988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11654E+00 rms(broyden)= 0.11654E+00
rms(prec ) = 0.13792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
21.6554 2.4953 2.4953 2.6572 2.6572 2.0866 1.6196 1.6196 1.2039 1.2039
0.9291 0.9291 0.7071 0.7071 0.6896 0.6896 0.5726 0.5726 0.5687 0.5687
0.3654 0.3654 0.3935 0.3675 0.1274 0.3007 0.2999 0.2837 0.2495 0.2448
0.2384 0.2235 0.2298 0.1842 0.1853 0.1071 0.1712 0.1649 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.89436604
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400712.86078843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39242538
PAW double counting = 61651.53233537 -60029.84649014
entropy T*S EENTRO = 0.00210709
eigenvalues EBANDS = -2338.54214436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89805918 eV
energy without entropy = -416.90016627 energy(sigma->0) = -416.89876155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12419
total energy-change (2. order) :-0.1367081E+00 (-0.1163025E-02)
number of electron 674.0000009 magnetization 1.5895970
augmentation part 200.1385186 magnetization 1.4603630
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.417804 electrons x Angstroem
Tr[quadrupol] -14413.058872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005107 eV
added-field ion interaction -22.351070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97824E-01 rms(broyden)= 0.97820E-01
rms(prec ) = 0.11658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
21.7166 2.4942 2.4942 2.8067 2.5823 2.5823 1.5962 1.5962 1.3233 1.3233
0.9374 0.9374 0.7071 0.7071 0.6996 0.6996 0.6763 0.6763 0.5554 0.5554
0.3654 0.3654 0.4420 0.3770 0.3417 0.1274 0.3062 0.2946 0.2765 0.2480
0.2235 0.2387 0.2355 0.1071 0.1842 0.1853 0.1712 0.1649 0.1642 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.29604856
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400677.18224685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13059797
PAW double counting = 61660.11399631 -60038.48484140
entropy T*S EENTRO = 0.00222461
eigenvalues EBANDS = -2379.44067631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03476724 eV
energy without entropy = -417.03699185 energy(sigma->0) = -417.03550878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12580
total energy-change (2. order) :-0.1208731E+00 (-0.1320805E-02)
number of electron 674.0000009 magnetization 1.0062513
augmentation part 200.1705629 magnetization 0.7770237
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.310555 electrons x Angstroem
Tr[quadrupol] -14411.581364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002821 eV
added-field ion interaction -13.833863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81427E-01 rms(broyden)= 0.81422E-01
rms(prec ) = 0.98059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
22.1543 4.1140 2.5135 2.5135 2.2787 2.2787 1.7178 1.7178 1.3616 1.3616
0.9343 0.9343 0.7071 0.7071 0.8085 0.8085 0.6725 0.6725 0.5524 0.5524
0.4748 0.3654 0.3654 0.3895 0.3667 0.1274 0.3081 0.3081 0.2904 0.2688
0.2479 0.2235 0.2387 0.2348 0.1842 0.1853 0.1071 0.1649 0.1642 0.1712
0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.81554136
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400637.83083082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87605551
PAW double counting = 61668.28367447 -60046.75160351
entropy T*S EENTRO = 0.00174902
eigenvalues EBANDS = -2427.08035622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15564032 eV
energy without entropy = -417.15738935 energy(sigma->0) = -417.15622333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11589
total energy-change (2. order) :-0.1122554E+00 (-0.6742708E-03)
number of electron 674.0000009 magnetization 0.7068498
augmentation part 200.1910484 magnetization 0.5569866
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.259161 electrons x Angstroem
Tr[quadrupol] -14410.871304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001965 eV
added-field ion interaction -7.678295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60691E-01 rms(broyden)= 0.60689E-01
rms(prec ) = 0.75222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
22.3989 5.1706 2.5249 2.5249 2.1535 2.0652 2.0652 1.7032 1.3293 1.3293
0.9238 0.9238 0.7071 0.7071 0.8811 0.7582 0.6810 0.6810 0.5896 0.5896
0.5201 0.5201 0.3654 0.3654 0.3903 0.3565 0.1274 0.3113 0.2956 0.2896
0.2587 0.2480 0.2235 0.2386 0.2357 0.1842 0.1853 0.1071 0.1712 0.1649
0.1642 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.97196509
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400615.52323258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68344283
PAW double counting = 61671.28984315 -60049.84375395
entropy T*S EENTRO = 0.00142459
eigenvalues EBANDS = -2455.37771469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26789569 eV
energy without entropy = -417.26932027 energy(sigma->0) = -417.26837055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.6866577E-01 (-0.3352443E-03)
number of electron 674.0000009 magnetization 0.5659631
augmentation part 200.1993009 magnetization 0.4688194
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.233295 electrons x Angstroem
Tr[quadrupol] -14410.323085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001592 eV
added-field ion interaction -5.519828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46982E-01 rms(broyden)= 0.46981E-01
rms(prec ) = 0.52893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
22.4701 6.2108 2.5291 2.5291 2.2982 2.0708 2.0708 1.4236 1.3438 1.3438
1.1643 0.9200 0.9200 0.7071 0.7071 0.7963 0.7963 0.6715 0.6715 0.5354
0.5354 0.5072 0.3654 0.3654 0.4103 0.3672 0.3443 0.1274 0.3066 0.2966
0.2810 0.2235 0.2533 0.2479 0.2387 0.2352 0.1842 0.1853 0.1071 0.1712
0.1649 0.1642 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.13080544
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400602.14040285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58092873
PAW double counting = 61677.33693240 -60055.95213692
entropy T*S EENTRO = 0.00089398
eigenvalues EBANDS = -2470.82371210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33656145 eV
energy without entropy = -417.33745543 energy(sigma->0) = -417.33685945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11622
total energy-change (2. order) :-0.5984958E-01 (-0.4655628E-03)
number of electron 674.0000009 magnetization 0.2621012
augmentation part 200.2060096 magnetization 0.1915981
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.195302 electrons x Angstroem
Tr[quadrupol] -14409.448770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001116 eV
added-field ion interaction -4.038200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46373E-01 rms(broyden)= 0.46372E-01
rms(prec ) = 0.49300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
22.7577 7.4741 2.5363 2.5363 2.2891 2.1311 2.1311 1.4438 1.4438 1.3274
1.3274 0.9337 0.9337 0.9285 0.9285 0.7071 0.7071 0.6718 0.6718 0.5915
0.5315 0.5315 0.5080 0.3654 0.3654 0.3960 0.3637 0.1274 0.3164 0.3040
0.2919 0.2786 0.2235 0.2493 0.2472 0.2386 0.2356 0.1842 0.1853 0.1071
0.1712 0.1649 0.1642 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61290926
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400584.07340692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48929508
PAW double counting = 61688.32770880 -60067.01413421
entropy T*S EENTRO = 0.00059794
eigenvalues EBANDS = -2490.26951086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39641104 eV
energy without entropy = -417.39700898 energy(sigma->0) = -417.39661035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.4848318E-01 (-0.3162015E-03)
number of electron 674.0000009 magnetization -0.5835643
augmentation part 200.2105729 magnetization -0.5906618
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.172101 electrons x Angstroem
Tr[quadrupol] -14408.838812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000866 eV
added-field ion interaction -3.558465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43129E-01 rms(broyden)= 0.43129E-01
rms(prec ) = 0.45579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
23.5189 4.6643 2.4833 2.4833 2.2217 2.2217 1.5494 1.5494 1.2205 1.2205
0.9045 0.9045 0.7263 0.7263 0.8031 0.7638 0.5533 0.5533 0.4464 0.4464
0.3782 0.3782 0.1160 0.3674 0.3618 0.1413 0.1413 0.3115 0.2999 0.2910
0.2756 0.2477 0.2471 0.2360 0.2275 0.1852 0.1852 0.1644 0.1702 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09289371
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400571.78413108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42574106
PAW double counting = 61692.23706853 -60070.94639241
entropy T*S EENTRO = 0.00048495
eigenvalues EBANDS = -2503.00068885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44489421 eV
energy without entropy = -417.44537916 energy(sigma->0) = -417.44505586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13007
total energy-change (2. order) :-0.1959252E-01 (-0.9041779E-03)
number of electron 674.0000009 magnetization 0.0038828
augmentation part 200.1965027 magnetization 0.1988585
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.243290 electrons x Angstroem
Tr[quadrupol] -14409.707796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001732 eV
added-field ion interaction -5.756314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53053E-01 rms(broyden)= 0.53050E-01
rms(prec ) = 0.61981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
22.9948 5.6512 2.4834 2.4834 2.7864 2.0195 1.5947 1.5947 1.2366 1.2366
0.9027 0.9027 0.9281 0.7652 0.7081 0.7081 0.5940 0.5940 0.4552 0.4552
0.3794 0.3794 0.1136 0.3802 0.3802 0.1443 0.1443 0.3365 0.1644 0.1702
0.1683 0.1852 0.1852 0.3023 0.3023 0.2901 0.2731 0.2275 0.2362 0.2456
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.89417940
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400592.54839790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48523736
PAW double counting = 61675.64269622 -60054.24364863
entropy T*S EENTRO = 0.00190461
eigenvalues EBANDS = -2480.22658766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46448673 eV
energy without entropy = -417.46639134 energy(sigma->0) = -417.46512160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11807
total energy-change (2. order) :-0.6970687E-01 (-0.4727866E-03)
number of electron 674.0000009 magnetization 0.2670429
augmentation part 200.1845272 magnetization 0.3217088
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.209355 electrons x Angstroem
Tr[quadrupol] -14408.471038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001282 eV
added-field ion interaction -14.322942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31525E-01 rms(broyden)= 0.31525E-01
rms(prec ) = 0.41227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
22.5715 7.4247 2.9757 2.5179 2.5179 1.9818 1.5967 1.5967 1.3622 1.3622
0.9000 0.9000 1.0191 0.7355 0.7355 0.7674 0.6143 0.5520 0.5520 0.4644
0.4644 0.3810 0.3810 0.3902 0.1083 0.3599 0.1512 0.1512 0.1644 0.1702
0.1683 0.1852 0.1852 0.3200 0.3096 0.2955 0.2887 0.2713 0.2276 0.2362
0.2460 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.32800133
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400583.07324564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44101709
PAW double counting = 61681.25483563 -60059.82096736
entropy T*S EENTRO = 0.00123226
eigenvalues EBANDS = -2481.19519677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53419360 eV
energy without entropy = -417.53542586 energy(sigma->0) = -417.53460435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11427
total energy-change (2. order) :-0.3813453E-01 (-0.2545926E-03)
number of electron 674.0000009 magnetization 0.1195661
augmentation part 200.1742210 magnetization 0.0974388
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.204144 electrons x Angstroem
Tr[quadrupol] -14407.927181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001219 eV
added-field ion interaction -17.621006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23824E-01 rms(broyden)= 0.23822E-01
rms(prec ) = 0.25956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
22.6084 8.4012 2.9662 2.4991 2.4991 1.9770 1.6092 1.6092 1.4868 1.4868
0.8997 0.8997 1.0697 0.7417 0.7417 0.7687 0.6821 0.5759 0.5759 0.4111
0.4111 0.4238 0.4238 0.1054 0.3937 0.3496 0.3496 0.1570 0.1570 0.3175
0.1643 0.1703 0.1683 0.1853 0.1853 0.2977 0.2897 0.2771 0.2276 0.2361
0.2460 0.2460 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.02999990
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400578.55751907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41626511
PAW double counting = 61682.61305684 -60061.14393504
entropy T*S EENTRO = 0.00104613
eigenvalues EBANDS = -2482.46137187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57232813 eV
energy without entropy = -417.57337426 energy(sigma->0) = -417.57267684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10682
total energy-change (2. order) :-0.3022164E-01 (-0.8071365E-04)
number of electron 674.0000009 magnetization 0.0384659
augmentation part 200.1753184 magnetization 0.0317694
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.211626 electrons x Angstroem
Tr[quadrupol] -14407.769427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001310 eV
added-field ion interaction -19.529589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16478E-01 rms(broyden)= 0.16477E-01
rms(prec ) = 0.17916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
22.5608 9.4739 2.4998 2.4998 2.8674 1.8810 1.6986 1.6986 1.5936 1.5936
0.9021 0.9021 0.9606 0.9606 0.6996 0.6996 0.6899 0.6899 0.5816 0.5816
0.4486 0.4486 0.1043 0.3983 0.3983 0.3501 0.3501 0.3430 0.1633 0.1633
0.1643 0.1682 0.1706 0.1854 0.1854 0.3069 0.3002 0.2903 0.2761 0.2278
0.2361 0.2526 0.2445 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.12132572
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400576.63381531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38022717
PAW double counting = 61680.83826918 -60059.36076490
entropy T*S EENTRO = 0.00093005
eigenvalues EBANDS = -2482.47885155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60254977 eV
energy without entropy = -417.60347983 energy(sigma->0) = -417.60285979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10771
total energy-change (2. order) :-0.3542461E-01 (-0.5246113E-04)
number of electron 674.0000009 magnetization 0.0624216
augmentation part 200.1782542 magnetization 0.0645169
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.216542 electrons x Angstroem
Tr[quadrupol] -14407.668089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001372 eV
added-field ion interaction -20.629344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14515E-01 rms(broyden)= 0.14515E-01
rms(prec ) = 0.16712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
21.5028 8.2150 2.4165 2.4165 2.4576 2.1559 1.8297 1.1991 1.1078 1.1078
0.8111 0.8111 0.6501 0.6501 0.7369 0.6089 0.5799 0.5799 0.5422 0.5422
0.0765 0.4374 0.1183 0.3667 0.3667 0.3385 0.1646 0.1683 0.1707 0.1791
0.1899 0.2051 0.3039 0.2970 0.2812 0.2812 0.2574 0.2465 0.2403 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.02150917
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400574.80366627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33707995
PAW double counting = 61679.04771631 -60057.56650458
entropy T*S EENTRO = 0.00099082
eigenvalues EBANDS = -2483.20522965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63797438 eV
energy without entropy = -417.63896520 energy(sigma->0) = -417.63830466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10632
total energy-change (2. order) :-0.2326278E-01 (-0.2402909E-04)
number of electron 674.0000009 magnetization 0.0996466
augmentation part 200.1795426 magnetization 0.0927433
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.220235 electrons x Angstroem
Tr[quadrupol] -14407.605655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001419 eV
added-field ion interaction -21.638297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13076E-01 rms(broyden)= 0.13076E-01
rms(prec ) = 0.15961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
21.2552 9.3045 2.4385 2.4385 2.4556 2.1297 1.8875 1.5697 1.1757 1.1757
0.8128 0.8128 0.7361 0.7361 0.6574 0.6574 0.6797 0.6170 0.5296 0.5296
0.4903 0.0775 0.1165 0.3779 0.3779 0.3447 0.1645 0.1679 0.1705 0.1813
0.1927 0.2023 0.3166 0.3012 0.2935 0.2810 0.2810 0.2571 0.2457 0.2348
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.01250969
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400574.49098578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31592605
PAW double counting = 61678.12156305 -60056.63531987
entropy T*S EENTRO = 0.00102894
eigenvalues EBANDS = -2482.51608911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66123716 eV
energy without entropy = -417.66226610 energy(sigma->0) = -417.66158014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11692
total energy-change (2. order) :-0.4786634E-01 (-0.5483777E-04)
number of electron 674.0000009 magnetization 0.0059310
augmentation part 200.1806316 magnetization -0.0147698
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.216055 electrons x Angstroem
Tr[quadrupol] -14407.851613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001366 eV
added-field ion interaction -14.136685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11092E-01 rms(broyden)= 0.11091E-01
rms(prec ) = 0.12237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
21.7160 9.8345 2.4091 2.4091 2.3781 2.3781 1.9655 1.7484 1.2519 1.2519
0.8115 0.8115 0.8009 0.8009 0.6600 0.6600 0.6798 0.6135 0.5379 0.5379
0.4791 0.4791 0.0787 0.1134 0.3709 0.3709 0.3448 0.1645 0.1680 0.1706
0.1815 0.1918 0.2022 0.3083 0.3006 0.2875 0.2808 0.2808 0.2554 0.2454
0.2351 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.51417452
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400572.16464097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27060261
PAW double counting = 61678.60156498 -60057.11717389
entropy T*S EENTRO = 0.00107461
eigenvalues EBANDS = -2492.34483525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70910350 eV
energy without entropy = -417.71017812 energy(sigma->0) = -417.70946171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) :-0.1966222E-01 (-0.1791551E-04)
number of electron 674.0000009 magnetization -0.0433341
augmentation part 200.1830047 magnetization -0.0466465
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.222939 electrons x Angstroem
Tr[quadrupol] -14407.718986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001454 eV
added-field ion interaction -17.247803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90873E-02 rms(broyden)= 0.90872E-02
rms(prec ) = 0.10753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
21.9128 10.1460 2.4056 2.4056 2.5830 2.5830 1.9784 1.6759 1.2100 1.2100
1.0633 0.8187 0.8187 0.7450 0.7450 0.6591 0.6591 0.6182 0.6182 0.5157
0.5157 0.5183 0.0791 0.1116 0.3786 0.3786 0.3436 0.1645 0.1680 0.1706
0.1816 0.1915 0.2020 0.3272 0.3080 0.3003 0.2821 0.2821 0.2826 0.2553
0.2454 0.2398 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.40296824
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400572.21692401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25192104
PAW double counting = 61677.92687683 -60056.44905343
entropy T*S EENTRO = 0.00107548
eigenvalues EBANDS = -2489.17575976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72876573 eV
energy without entropy = -417.72984121 energy(sigma->0) = -417.72912422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8669
total energy-change (2. order) :-0.5948595E-02 (-0.6832897E-05)
number of electron 674.0000009 magnetization -0.0238522
augmentation part 200.1838468 magnetization -0.0174499
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.228634 electrons x Angstroem
Tr[quadrupol] -14407.683810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001529 eV
added-field ion interaction -19.052694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87047E-02 rms(broyden)= 0.87046E-02
rms(prec ) = 0.10609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
21.8891 10.6793 2.4392 2.4392 2.7197 2.6233 1.9427 1.6001 1.6001 1.1585
1.1585 0.8069 0.8069 0.7618 0.7618 0.6587 0.6587 0.6683 0.6094 0.5357
0.5357 0.4812 0.4812 0.0812 0.1056 0.3751 0.3751 0.1644 0.1680 0.1706
0.1792 0.1889 0.2046 0.3435 0.3270 0.2351 0.2398 0.2453 0.2532 0.3046
0.2988 0.2817 0.2817 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.59800170
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400573.05220497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24881153
PAW double counting = 61677.40190698 -60055.92597830
entropy T*S EENTRO = 0.00109642
eigenvalues EBANDS = -2486.53647755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73471432 eV
energy without entropy = -417.73581074 energy(sigma->0) = -417.73507980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8333
total energy-change (2. order) :-0.3459716E-02 (-0.5604482E-05)
number of electron 674.0000009 magnetization 0.0281008
augmentation part 200.1837483 magnetization 0.0306422
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.230395 electrons x Angstroem
Tr[quadrupol] -14407.690696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001553 eV
added-field ion interaction -19.199489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78653E-02 rms(broyden)= 0.78652E-02
rms(prec ) = 0.96746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
15.3255 10.6781 2.9090 1.8994 1.8994 1.6736 1.6736 1.6279 1.2557 1.2557
0.8483 0.8483 0.7968 0.7968 0.7279 0.6296 0.5881 0.5287 0.4732 0.4732
0.0841 0.0841 0.4123 0.3662 0.1848 0.1783 0.1642 0.1703 0.1682 0.3409
0.3409 0.2359 0.2359 0.2462 0.2533 0.3039 0.3039 0.3023 0.2707 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.45118308
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400573.34802256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24857219
PAW double counting = 61677.58272738 -60056.10569653
entropy T*S EENTRO = 0.00107345
eigenvalues EBANDS = -2486.09814093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73817404 eV
energy without entropy = -417.73924749 energy(sigma->0) = -417.73853186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8222
total energy-change (2. order) :-0.2384032E-02 (-0.5898345E-05)
number of electron 674.0000009 magnetization 0.0534457
augmentation part 200.1837445 magnetization 0.0460277
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.231753 electrons x Angstroem
Tr[quadrupol] -14407.917425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001571 eV
added-field ion interaction -15.163815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70618E-02 rms(broyden)= 0.70617E-02
rms(prec ) = 0.82227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
15.2852 11.4445 3.0058 1.6203 1.6203 1.8714 1.7593 1.7593 1.3300 1.3300
0.8409 0.8409 0.8949 0.8949 0.7532 0.6412 0.5804 0.5499 0.5499 0.0817
0.0817 0.4199 0.4199 0.3841 0.3666 0.1847 0.1781 0.1642 0.1703 0.1682
0.3395 0.3335 0.3020 0.3020 0.2359 0.2359 0.2463 0.2529 0.2651 0.2896
0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.48683939
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400573.66555999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24928012
PAW double counting = 61678.09083029 -60056.61451276
entropy T*S EENTRO = 0.00108189
eigenvalues EBANDS = -2489.81864689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74055807 eV
energy without entropy = -417.74163996 energy(sigma->0) = -417.74091870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7097
total energy-change (2. order) :-0.7623542E-03 (-0.2079104E-05)
number of electron 674.0000009 magnetization 0.0387025
augmentation part 200.1838832 magnetization 0.0255712
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.232296 electrons x Angstroem
Tr[quadrupol] -14408.002001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001579 eV
added-field ion interaction -13.813191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68237E-02 rms(broyden)= 0.68236E-02
rms(prec ) = 0.75758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
15.2002 12.0452 3.0964 2.1663 1.7009 1.7009 1.6872 1.6872 1.2730 1.2730
1.2567 0.8427 0.8427 0.7671 0.7671 0.5982 0.5982 0.6301 0.5910 0.4568
0.4568 0.0802 0.0802 0.4080 0.3692 0.1642 0.1853 0.1779 0.1684 0.1702
0.3335 0.3335 0.3036 0.3036 0.3047 0.2303 0.2358 0.2461 0.2523 0.2562
0.2783 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.83745594
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400573.90152308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25078315
PAW double counting = 61678.09961185 -60056.62165482
entropy T*S EENTRO = 0.00108803
eigenvalues EBANDS = -2490.93721137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74132043 eV
energy without entropy = -417.74240846 energy(sigma->0) = -417.74168310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6616
total energy-change (2. order) :-0.3312284E-03 (-0.9068089E-06)
number of electron 674.0000009 magnetization 0.0156238
augmentation part 200.1845529 magnetization 0.0047358
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.232696 electrons x Angstroem
Tr[quadrupol] -14407.981037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001584 eV
added-field ion interaction -14.531278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62116E-02 rms(broyden)= 0.62115E-02
rms(prec ) = 0.69455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
15.1903 12.0865 3.1540 1.8205 1.8205 2.0420 2.0081 1.5653 1.3288 1.3288
1.2928 0.8713 0.8713 0.8452 0.7119 0.6481 0.6481 0.6240 0.6240 0.5201
0.5201 0.0735 0.0735 0.4254 0.3841 0.3585 0.3585 0.1852 0.1642 0.1688
0.1697 0.1721 0.3324 0.3098 0.3017 0.2918 0.2797 0.2328 0.2352 0.2690
0.2554 0.2463 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.11936342
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400574.01752374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25084927
PAW double counting = 61677.86770610 -60056.38966897
entropy T*S EENTRO = 0.00109872
eigenvalues EBANDS = -2490.10360632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74165165 eV
energy without entropy = -417.74275037 energy(sigma->0) = -417.74201789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6402
total energy-change (2. order) :-0.8809956E-04 (-0.5948417E-06)
number of electron 674.0000009 magnetization 0.0037205
augmentation part 200.1850970 magnetization -0.0025685
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.233173 electrons x Angstroem
Tr[quadrupol] -14407.995873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001591 eV
added-field ion interaction -14.561052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56553E-02 rms(broyden)= 0.56552E-02
rms(prec ) = 0.64436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
15.1656 11.9639 3.1725 2.2028 2.2028 1.9283 1.9283 1.4004 1.4004 1.2946
1.2946 0.8589 0.8589 0.8631 0.7576 0.7576 0.7123 0.6299 0.6299 0.5538
0.5538 0.0741 0.0741 0.4175 0.4175 0.3727 0.1641 0.1686 0.1696 0.1706
0.1854 0.3363 0.3363 0.3138 0.3138 0.3014 0.2916 0.2326 0.2355 0.2824
0.2691 0.2581 0.2465 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.08958324
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400574.13267151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25086775
PAW double counting = 61677.66963638 -60056.19188825
entropy T*S EENTRO = 0.00110409
eigenvalues EBANDS = -2489.95850133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74173975 eV
energy without entropy = -417.74284385 energy(sigma->0) = -417.74210778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6290
total energy-change (2. order) :-0.1189843E-03 (-0.4290250E-06)
number of electron 674.0000009 magnetization -0.0038480
augmentation part 200.1854788 magnetization -0.0072365
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.233200 electrons x Angstroem
Tr[quadrupol] -14407.998675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001591 eV
added-field ion interaction -14.562754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51770E-02 rms(broyden)= 0.51769E-02
rms(prec ) = 0.58800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
11.1979 9.2049 2.6865 2.2675 2.2675 2.3431 1.8571 1.3595 1.1280 1.0296
1.0296 0.8356 0.8356 0.6705 0.6705 0.7321 0.7321 0.6411 0.6411 0.0551
0.4562 0.4562 0.0807 0.3914 0.3662 0.1640 0.1713 0.1696 0.1676 0.3349
0.3125 0.3125 0.2344 0.2344 0.2991 0.2836 0.2736 0.2689 0.2453 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.08788024
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400574.07209962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25083354
PAW double counting = 61677.61861310 -60056.14122775
entropy T*S EENTRO = 0.00110209
eigenvalues EBANDS = -2490.01709021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74185874 eV
energy without entropy = -417.74296083 energy(sigma->0) = -417.74222610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6365
total energy-change (2. order) :-0.1845262E-03 (-0.6778903E-06)
number of electron 674.0000009 magnetization 0.0049273
augmentation part 200.1857317 magnetization 0.0036648
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.232606 electrons x Angstroem
Tr[quadrupol] -14407.989637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001583 eV
added-field ion interaction -14.525608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47597E-02 rms(broyden)= 0.47596E-02
rms(prec ) = 0.54657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
11.1633 9.2802 2.5821 2.5821 2.2843 2.2843 1.7916 1.6115 1.3668 1.0499
1.0499 0.8313 0.8313 0.7976 0.6650 0.6650 0.7089 0.6551 0.6551 0.0455
0.0864 0.4558 0.4558 0.3918 0.1640 0.1715 0.1691 0.1677 0.3702 0.3655
0.3359 0.2342 0.2342 0.3096 0.3011 0.2446 0.2500 0.2900 0.2680 0.2738
0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.12503460
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400573.79124063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25099290
PAW double counting = 61677.72311050 -60056.24604849
entropy T*S EENTRO = 0.00109303
eigenvalues EBANDS = -2490.33511505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74204326 eV
energy without entropy = -417.74313629 energy(sigma->0) = -417.74240761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5964
total energy-change (2. order) :-0.2556142E-03 (-0.6600058E-06)
number of electron 674.0000009 magnetization 0.0012066
augmentation part 200.1858325 magnetization -0.0016651
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.231443 electrons x Angstroem
Tr[quadrupol] -14407.948529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001567 eV
added-field ion interaction -15.143569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44377E-02 rms(broyden)= 0.44376E-02
rms(prec ) = 0.50472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
11.4534 9.2480 2.8204 2.8204 2.3504 2.3504 1.8795 1.8795 1.3663 0.9943
0.9943 0.8459 0.8459 0.8719 0.6948 0.6948 0.7109 0.7109 0.6914 0.5767
0.0507 0.0790 0.4551 0.4551 0.3943 0.3660 0.1640 0.1703 0.1703 0.1676
0.3356 0.2263 0.3080 0.3025 0.2359 0.2908 0.2443 0.2500 0.2609 0.2762
0.2762 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.50708955
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400573.58676205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25189381
PAW double counting = 61677.83300295 -60056.35529967
entropy T*S EENTRO = 0.00109768
eigenvalues EBANDS = -2489.92345102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74229888 eV
energy without entropy = -417.74339656 energy(sigma->0) = -417.74266477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5958
total energy-change (2. order) :-0.1217557E-03 (-0.7686558E-06)
number of electron 674.0000009 magnetization -0.0007318
augmentation part 200.1862392 magnetization -0.0027401
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.230069 electrons x Angstroem
Tr[quadrupol] -14407.935858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001549 eV
added-field ion interaction -15.053672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40078E-02 rms(broyden)= 0.40077E-02
rms(prec ) = 0.45612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
11.5242 9.2513 3.4320 3.4320 2.1210 2.1210 2.0054 2.0054 1.3687 0.9968
0.9968 0.8605 0.8605 0.9036 0.7135 0.7135 0.7534 0.7117 0.7117 0.6205
0.0434 0.4744 0.4744 0.0862 0.4330 0.3905 0.3657 0.1640 0.1713 0.1682
0.1677 0.3351 0.2141 0.3042 0.3042 0.2878 0.2878 0.2356 0.2724 0.2672
0.2526 0.2439 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.59700489
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400573.17721922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25210316
PAW double counting = 61677.83381450 -60056.35580252
entropy T*S EENTRO = 0.00109749
eigenvalues EBANDS = -2490.42354881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74242063 eV
energy without entropy = -417.74351813 energy(sigma->0) = -417.74278647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5912
total energy-change (2. order) :-0.5507432E-04 (-0.7176179E-06)
number of electron 674.0000009 magnetization 0.0006804
augmentation part 200.1866609 magnetization -0.0007349
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.228747 electrons x Angstroem
Tr[quadrupol] -14407.959715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001531 eV
added-field ion interaction -14.284657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35866E-02 rms(broyden)= 0.35865E-02
rms(prec ) = 0.40799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
11.3364 9.6831 4.7493 3.2379 2.0810 2.0810 2.0226 2.0226 1.4467 1.2194
0.8871 0.8871 0.9322 0.9322 0.9537 0.7125 0.7125 0.6994 0.6994 0.6237
0.0425 0.5231 0.4815 0.0887 0.4188 0.4188 0.3832 0.3670 0.1640 0.1712
0.1688 0.1677 0.1945 0.3348 0.3093 0.2999 0.2867 0.2368 0.2504 0.2422
0.2477 0.2645 0.2755 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.36603737
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400572.80339287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25254846
PAW double counting = 61677.87693239 -60056.39904894
entropy T*S EENTRO = 0.00110151
eigenvalues EBANDS = -2491.56678350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74247571 eV
energy without entropy = -417.74357722 energy(sigma->0) = -417.74284288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5653
total energy-change (2. order) :-0.2858511E-04 (-0.6498330E-06)
number of electron 674.0000009 magnetization -0.0048615
augmentation part 200.1870901 magnetization -0.0063392
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.227188 electrons x Angstroem
Tr[quadrupol] -14407.982114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001510 eV
added-field ion interaction -13.509464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31502E-02 rms(broyden)= 0.31501E-02
rms(prec ) = 0.35827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
10.7837 8.8916 5.9185 2.9160 2.2867 1.9284 1.7625 1.7625 1.2822 1.1746
1.1746 0.9283 0.6305 0.6305 0.6987 0.6987 0.6427 0.6427 0.5877 0.0348
0.4952 0.0883 0.4190 0.3967 0.3614 0.1640 0.1724 0.1677 0.1873 0.3275
0.3108 0.2997 0.2737 0.2737 0.2670 0.2331 0.2505 0.2505 0.2429 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.14125105
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400572.39831641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25307072
PAW double counting = 61677.96104672 -60056.48349310
entropy T*S EENTRO = 0.00109486
eigenvalues EBANDS = -2492.74728802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74250429 eV
energy without entropy = -417.74359916 energy(sigma->0) = -417.74286925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6413
total energy-change (2. order) : 0.7282150E-04 (-0.9374436E-06)
number of electron 674.0000009 magnetization -0.0060771
augmentation part 200.1877367 magnetization -0.0060104
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.225306 electrons x Angstroem
Tr[quadrupol] -14407.998619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001485 eV
added-field ion interaction -12.725327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26020E-02 rms(broyden)= 0.26018E-02
rms(prec ) = 0.29660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
10.9191 8.8840 6.6968 2.9602 2.2858 1.9501 1.7881 1.7881 1.2894 1.1766
1.1766 0.9378 0.6445 0.6445 0.7365 0.7365 0.6647 0.6233 0.6233 0.0363
0.5012 0.0971 0.4190 0.3987 0.3656 0.1640 0.1677 0.1724 0.1797 0.3290
0.3290 0.2133 0.3111 0.2997 0.2795 0.2743 0.2702 0.2383 0.2444 0.2504
0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.92541314
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400571.82815134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25334282
PAW double counting = 61678.03191115 -60056.55499417
entropy T*S EENTRO = 0.00110241
eigenvalues EBANDS = -2494.10118534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74243147 eV
energy without entropy = -417.74353388 energy(sigma->0) = -417.74279894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4646
total energy-change (2. order) :-0.4736969E-05 (-0.3214971E-06)
number of electron 674.0000009 magnetization -0.0060771
augmentation part 200.1877367 magnetization -0.0060104
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.224111 electrons x Angstroem
Tr[quadrupol] -14408.021408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001469 eV
added-field ion interaction -11.989136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.66162053
Ewald energy TEWEN = 350629.57949656
-Hartree energ DENC = -400571.48996424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25355780
PAW double counting = 61678.06030851 -60056.58341078
entropy T*S EENTRO = 0.00109684
eigenvalues EBANDS = -2495.17577474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74243621 eV
energy without entropy = -417.74353305 energy(sigma->0) = -417.74280182
--------------------------------------------------------------------------------------------------------
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 -73.7799 2 -73.7761 3 -73.7865 4 -73.7698 5 -73.7818
6 -73.7578 7 -73.7766 8 -73.7772 9 -73.7626 10 -73.7739
11 -73.7736 12 -73.7781 13 -73.7623 14 -73.7698 15 -73.7749
16 -73.7615 17 -74.2942 18 -74.2896 19 -74.2990 20 -74.2868
21 -74.2893 22 -74.2908 23 -74.2875 24 -74.2712 25 -74.2957
26 -74.3011 27 -74.2841 28 -74.2749 29 -74.3059 30 -74.2982
31 -74.2668 32 -74.3028 33 -74.3003 34 -74.2702 35 -74.3139
36 -74.2900 37 -74.2775 38 -74.2890 39 -74.2869 40 -74.2845
41 -74.2880 42 -74.3028 43 -74.2968 44 -74.2840 45 -74.2818
46 -74.2906 47 -74.2914 48 -74.2797 49 -73.9163 50 -73.7455
51 -73.9651 52 -73.7573 53 -73.7752 54 -73.7916 55 -73.7786
56 -73.7998 57 -73.7576 58 -73.7729 59 -73.7856 60 -73.7824
61 -73.8079 62 -73.7627 63 -73.8076 64 -73.8010 65 -41.0813
66 -40.7139 67 -39.8403 68 -40.3497 69 -77.6106 70 -76.8098
71 -76.7284 72 -76.7078 73 -94.9696
E-fermi : -0.1252 XC(G=0): -5.1516 alpha+bet : -5.4016
Fermi energy: -0.1251576764
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4438 1.00000
2 -22.0866 1.00000
3 -21.2328 1.00000
4 -21.0776 1.00000
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328 -0.0849 0.00861
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330 -0.0797 -0.01279
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332 -0.0752 -0.02505
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335 -0.0536 -0.03058
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350 0.1807 -0.00000
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386 2.6085 0.00000
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395 3.5895 0.00000
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397 3.6716 0.00000
398 4.2278 0.00000
399 4.3829 0.00000
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402 4.5577 0.00000
403 4.6443 0.00000
404 4.7727 0.00000
405 4.9296 0.00000
406 5.2578 0.00000
407 5.3302 0.00000
408 5.3617 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64291
E6 (eV) : -19.8973
E8 (eV) : -17.7457
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 386332.55679385515.97653************ -292.93375 132.53314 169.80339
Hartree396544.46710395893.97066************ -151.79780 107.62920 177.15121
E(xc) -2990.11429 -2990.75959 -3010.10232 -0.54861 0.09711 -0.12683
Local ************************800899.74474 420.59106 -234.14540 -347.40252
n-local 306.89410 306.76753 241.37598 -0.64080 -0.51586 -0.59787
augment 3335.63583 3336.41380 3452.03213 1.02360 -0.79720 -0.08357
Kinetic 9845.18814 9851.97480 10182.78355 24.21401 -5.30565 1.39237
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61601 -39.54772 -26.59914 0.00960 -0.01113 -0.03673
-------------------------------------------------------------------------------------
Total -67.63598 -67.56629 -1.38543 -0.08270 -0.51580 0.09946
in kB -35.03929 -35.00319 -0.71773 -0.04284 -0.26721 0.05153
external pressure = -23.59 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.700E+01 0.161E+02 -.755E+03 -.713E+01 -.160E+02 0.755E+03 0.129E+00 -.726E-01 0.111E+00 0.762E-03 0.279E-02 -.225E-01
0.137E+02 -.954E+01 -.758E+03 -.137E+02 0.948E+01 0.758E+03 -.582E-02 0.675E-01 0.261E+00 0.773E-03 0.210E-02 -.226E-01
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0.631E+01 -.613E+01 -.772E+03 -.628E+01 0.615E+01 0.771E+03 -.350E-01 -.186E-01 0.479E+00 0.371E-02 0.499E-03 -.229E-01
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0.256E+00 -.121E+00 -.781E+03 -.280E+00 0.149E+00 0.781E+03 0.365E-01 -.183E-01 0.441E+00 -.392E-02 0.553E-03 -.220E-01
0.156E+01 -.163E+02 -.759E+03 -.161E+01 0.164E+02 0.759E+03 0.598E-01 -.457E-01 0.523E+00 -.472E-02 -.819E-03 -.236E-01
-.400E+01 0.473E+01 -.781E+03 0.401E+01 -.472E+01 0.781E+03 -.385E-02 0.833E-03 0.372E+00 -.988E-03 -.231E-02 -.243E-01
-.230E+02 0.347E+02 -.238E+04 0.232E+02 -.350E+02 0.238E+04 -.240E+00 0.363E+00 0.237E+01 -.316E-02 -.160E-02 -.562E-01
0.153E+02 0.760E+02 -.258E+04 -.153E+02 -.764E+02 0.258E+04 -.620E-01 0.340E+00 0.973E+00 -.126E-02 -.145E-02 -.454E-01
0.716E+02 0.469E+02 -.247E+04 -.720E+02 -.473E+02 0.247E+04 0.406E+00 0.366E+00 0.241E+01 -.413E-02 0.493E-03 -.480E-01
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0.144E+02 -.882E+02 -.250E+04 -.143E+02 0.887E+02 0.250E+04 -.150E+00 -.563E+00 0.848E+00 -.563E-02 0.244E-02 -.503E-01
0.656E+01 -.235E+02 -.263E+04 -.658E+01 0.235E+02 0.262E+04 0.290E-01 -.186E-01 0.859E+00 -.165E-02 -.806E-03 -.445E-01
0.485E+02 -.458E+02 -.258E+04 -.487E+02 0.461E+02 0.257E+04 0.163E+00 -.237E+00 0.786E+00 0.111E-02 0.155E-02 -.435E-01
0.435E+01 0.957E+01 -.263E+04 -.435E+01 -.960E+01 0.263E+04 -.103E-02 0.457E-01 0.938E+00 0.353E-02 -.105E-02 -.420E-01
0.260E+02 0.338E+02 -.262E+04 -.261E+02 -.341E+02 0.262E+04 0.988E-01 0.257E+00 0.110E+01 -.125E-02 0.195E-02 -.403E-01
0.259E+02 0.111E+02 -.261E+04 -.261E+02 -.111E+02 0.261E+04 0.257E+00 0.375E-01 0.108E+01 0.350E-02 -.112E-02 -.426E-01
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-.654E+02 0.154E+02 -.256E+04 0.656E+02 -.153E+02 0.256E+04 -.165E+00 -.217E-01 0.657E+00 0.374E-02 -.290E-02 -.508E-01
-.812E+01 -.665E+01 -.263E+04 0.811E+01 0.662E+01 0.263E+04 0.112E-01 0.442E-01 0.949E+00 0.131E-02 0.287E-02 -.406E-01
-.475E+02 -.698E+02 -.255E+04 0.476E+02 0.698E+02 0.255E+04 -.114E+00 -.566E-02 0.237E+00 -.679E-03 0.254E-02 -.502E-01
-.287E+01 -.405E+02 -.262E+04 0.292E+01 0.405E+02 0.262E+04 -.457E-01 0.513E-01 0.911E+00 -.318E-02 0.311E-02 -.431E-01
-.188E+02 -.251E+02 -.262E+04 0.187E+02 0.250E+02 0.262E+04 0.727E-01 0.265E-01 0.945E+00 0.541E-02 0.145E-02 -.430E-01
-.579E+02 0.823E+02 -.290E+03 0.630E+02 -.889E+02 0.290E+03 -.499E+01 0.659E+01 0.165E+00 0.648E-03 -.270E-02 -.117E-01
-.523E+02 -.751E+02 -.277E+03 0.561E+02 0.810E+02 0.276E+03 -.401E+01 -.629E+01 0.176E+01 0.483E-03 0.198E-02 -.109E-01
-.401E+02 0.884E+01 -.311E+03 0.476E+02 -.964E+01 0.311E+03 -.756E+01 0.683E+00 -.906E+00 -.355E-02 -.142E-03 -.865E-02
0.355E+02 -.890E+02 -.317E+03 -.375E+02 0.970E+02 0.317E+03 0.176E+01 -.800E+01 -.664E+00 -.214E-02 0.454E-03 -.633E-02
-.202E+01 0.312E+02 -.174E+04 -.361E+02 -.302E+02 0.175E+04 0.384E+02 -.754E+00 -.845E+01 -.686E-02 -.941E-03 -.790E-01
0.159E+03 0.448E+02 -.187E+04 -.186E+03 -.787E+02 0.187E+04 0.273E+02 0.337E+02 -.109E+01 -.148E-01 -.514E-03 -.399E-01
-.311E+03 0.354E+02 -.147E+04 0.359E+03 -.370E+02 0.146E+04 -.482E+02 0.182E+01 0.996E+01 0.593E-01 -.265E-03 -.316E-01
0.153E+03 -.243E+03 -.148E+04 -.180E+03 0.284E+03 0.148E+04 0.275E+02 -.410E+02 -.105E+01 -.334E-01 0.518E-01 -.163E-01
0.753E+02 0.200E+03 -.154E+04 -.793E+02 -.207E+03 0.154E+04 0.383E+01 0.746E+01 -.261E+01 -.544E-02 -.827E-02 -.146E-01
-----------------------------------------------------------------------------------------------
-.343E+02 0.512E+01 0.423E+01 -.171E-12 0.284E-12 0.114E-10 0.343E+02 -.516E+01 -.317E+01 -.549E-02 0.413E-01 -.105E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04987 6.38699 29.05083 0.000616 -0.000035 -0.011775
9.66525 8.78508 29.04801 0.000898 0.000562 -0.012522
8.28086 6.38750 29.05240 0.001884 0.000305 -0.015370
6.89370 8.78702 29.04554 0.000917 0.002606 -0.015706
12.43760 3.98449 0.00321 -0.001242 0.001750 -0.003812
11.05100 1.58598 29.04968 0.000058 0.001940 -0.011646
9.66600 3.98493 29.04746 0.001712 -0.000054 -0.013145
2.73632 1.58705 0.00319 0.002581 -0.000175 0.002489
15.20834 8.78805 29.04807 -0.002910 0.002567 -0.023494
13.82138 6.38640 0.00042 -0.000853 -0.000632 -0.012131
12.43697 8.78627 29.04764 -0.000538 -0.000449 -0.014866
5.50837 6.38711 0.00060 -0.003475 0.001201 -0.021764
8.28108 1.58424 29.04935 0.000574 -0.002096 -0.014018
6.89402 3.98513 29.05199 -0.000143 -0.003021 -0.021790
5.50693 1.58408 0.00204 -0.000863 -0.000242 -0.005297
4.12065 3.98497 0.00074 -0.001644 -0.002060 0.000756
12.43665 7.18237 2.29183 0.000761 -0.000469 0.000877
11.05289 4.78404 2.29141 0.004803 0.000725 0.005730
9.66649 7.18393 2.29726 0.003049 0.000338 0.000984
13.82699 4.78083 2.30401 0.005293 0.000489 0.018374
11.05024 9.58443 2.29172 -0.000062 -0.002635 0.004039
4.12353 2.38845 2.30806 0.001934 0.002964 0.020941
8.28260 9.58631 2.28874 0.004840 0.000310 0.004672
12.44891 2.38894 2.30424 0.006609 0.003880 0.011454
8.28071 4.78351 2.28932 0.001793 -0.001335 -0.011074
6.89565 7.18468 2.29080 -0.000530 0.005722 -0.013974
5.50651 4.78224 2.29472 -0.000764 0.000212 0.004320
15.20814 7.18089 2.28857 0.001444 -0.000890 -0.000694
9.66830 2.38425 2.29299 0.005608 -0.001523 -0.002617
13.82299 9.58672 2.29137 0.003020 0.001142 -0.000296
6.88876 2.38518 2.29242 -0.002271 0.001308 0.003217
16.59764 9.58893 2.28759 0.000795 0.006050 -0.007039
5.49996 3.18313 4.56378 0.000134 0.010054 0.008723
4.12518 5.58026 4.55881 0.000654 0.005931 0.000139
2.75483 3.18853 4.59374 0.002091 0.007200 0.018827
12.43475 5.57863 4.55190 0.006452 0.005845 0.009092
6.89675 0.78177 4.54999 -0.003587 0.007135 0.002049
11.05489 7.98085 4.54951 0.001515 0.001054 0.002162
4.12174 0.77509 4.55382 0.000299 0.004096 0.008622
13.82688 7.98548 4.54172 0.004761 0.000866 -0.002534
9.66649 5.57524 4.55414 0.007393 -0.001794 -0.008297
8.28495 3.17254 4.53808 -0.002602 0.005050 -0.002574
6.90154 5.58623 4.54018 -0.003992 0.004665 -0.013424
11.05830 3.17633 4.54840 0.009108 0.002713 0.006352
8.27863 7.98264 4.54911 0.003156 0.013338 -0.011420
1.35341 0.78389 4.54887 0.008089 0.010118 0.006833
5.50645 7.99146 4.53477 0.001423 0.008652 -0.012745
9.66927 0.78154 4.55262 0.004582 0.005323 -0.001396
6.90860 3.96919 6.78751 -0.016907 0.024041 -0.024096
5.51017 1.55617 6.84758 -0.000603 0.011092 0.002975
4.11170 3.99202 6.91315 -0.031257 -0.000875 0.008101
8.28646 1.56616 6.86018 -0.006604 0.014048 -0.011318
5.52211 6.40746 6.81633 0.003484 0.009599 -0.019990
15.21088 8.78065 6.85153 0.003814 0.012809 -0.012928
13.81026 6.39458 6.83420 -0.004655 0.021374 0.003262
12.43864 8.77473 6.84985 -0.001001 0.008584 -0.000751
2.73422 1.56057 6.85593 -0.004529 0.009422 0.024455
12.42310 3.97568 6.85503 -0.011989 0.013153 0.018614
11.05303 1.57269 6.85307 0.003189 0.009741 0.005695
9.67702 3.97395 6.85368 -0.001691 0.005387 -0.023305
9.66703 8.77026 6.85138 0.004049 0.015194 0.005735
8.29443 6.38180 6.86298 -0.009397 0.008054 -0.029405
6.89898 8.77696 6.84849 -0.000850 0.012454 -0.011298
11.04921 6.37536 6.85365 0.009396 0.011930 0.003318
7.63884 3.51790 9.37325 0.135468 0.007867 -0.242307
7.57561 5.08937 9.16701 -0.155721 -0.421376 0.011128
5.33516 4.38425 9.33906 -0.105911 -0.113412 -0.053108
4.16356 5.40258 9.29906 -0.173943 0.026581 -0.087310
7.03137 4.28492 9.39509 0.219936 0.198795 0.016489
4.34875 4.44488 9.22260 -0.013006 -0.163724 0.039043
8.72304 4.28755 11.63686 -0.221871 0.243685 0.248522
6.53767 5.52726 11.96274 0.445631 -0.190950 0.125525
7.29980 4.28681 11.94593 -0.138402 0.117824 0.147718
-----------------------------------------------------------------------------------
total drift: 0.000698 -0.001138 0.005323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3853478627 eV
energy without entropy= -455.3864447064 energy(sigma->0) = -455.38571348
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.215 7.201 7.791
4 0.375 0.213 7.203 7.792
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.836
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.197 7.835
21 0.365 0.273 7.197 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 7.836
25 0.366 0.274 7.197 7.836
26 0.366 0.274 7.197 7.837
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.199 7.837
29 0.366 0.274 7.195 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 7.195 7.834
33 0.366 0.275 7.194 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.830
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.367 0.275 7.196 7.838
43 0.366 0.275 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.370 0.226 7.211 7.806
50 0.374 0.212 7.210 7.797
51 0.352 0.225 7.183 7.759
52 0.376 0.215 7.206 7.797
53 0.377 0.217 7.216 7.810
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 7.793
57 0.374 0.212 7.206 7.793
58 0.375 0.214 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.205 7.799
61 0.377 0.217 7.199 7.793
62 0.378 0.217 7.209 7.804
63 0.376 0.217 7.199 7.793
64 0.377 0.217 7.200 7.793
65 1.158 0.627 0.352 2.138
66 1.129 0.607 0.335 2.071
67 1.149 0.699 0.344 2.193
68 1.171 0.626 0.351 2.148
69 0.147 0.642 0.000 0.789
70 0.148 0.638 0.000 0.786
71 0.155 0.623 0.000 0.778
72 0.155 0.622 0.000 0.777
73 0.522 0.693 0.110 1.325
--------------------------------------------------
tot 29.42 21.40 462.32 513.14
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): 5664.212
User time (sec): 5038.412
System time (sec): 625.800
Elapsed time (sec): 5667.823
Maximum memory used (kb): 224492.
Average memory used (kb): N/A
Minor page faults: 466140
Major page faults: 5
Voluntary context switches: 3424