./iterations/neb0_image01_iter26_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 11:29:50
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 8 2.77 3 2.77 9 2.77 32 2.80 23 2.80
26 2.81
5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.81
6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80
29 2.80
8 0.164 0.165 0.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.80
13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.81
14 0.414 0.415 1.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.414 0.165 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.81
16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.80 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.80 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 25 2.77 17 2.77 21 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.81
20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.81 10 2.81
21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77
26 2.77 8 2.80 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77
27 2.77 14 2.80 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77
27 2.77 12 2.80 3 2.80 4 2.81
27 0.248 0.498 0.079- 43 2.76 34 2.76 22 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.80 10 2.80 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78
43 2.78 42 2.78 50 2.80 51 2.83
34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 2.78
36 2.78 53 2.78 55 2.79 51 2.83
35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 57 2.78 20 2.78
46 2.79 44 2.79 24 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.80
38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.79 61 2.80 64 2.80
39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.81
42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 37 2.77 48 2.77 25 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.332 0.582 0.157- 25 2.76 27 2.76 26 2.76 49 2.76 41 2.77 45 2.77 34 2.78 53 2.78
42 2.78 33 2.78 47 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77
35 2.79 58 2.79 60 2.80 59 2.80
45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.79 62 2.82
46 0.081 0.081 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77
35 2.79 57 2.79 59 2.80 63 2.80
47 0.081 0.832 0.156- 26 2.76 32 2.76 28 2.76 48 2.77 40 2.77 46 2.77 45 2.77 53 2.77
34 2.77 43 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 42 2.77 47 2.77 30 2.77 32 2.77 40 2.77 44 2.77 37 2.77 29 2.77
46 2.77 59 2.79 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.72 42 2.75 33 2.75 65 2.76 60 2.76 43 2.76 52 2.77 62 2.78
50 2.79 51 2.79 53 2.80
50 0.416 0.162 0.235- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80
51 2.80
51 0.164 0.416 0.237- 55 2.78 67 2.78 58 2.79 53 2.79 49 2.79 35 2.80 57 2.80 50 2.80
34 2.83 33 2.83
52 0.666 0.163 0.236- 54 2.76 49 2.77 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.80
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.79 40 2.80
37 2.80
57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 46 2.79 58 2.79 39 2.79
51 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.79 55 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.79 38 2.80
39 2.80
62 0.416 0.664 0.236- 66 2.76 64 2.76 61 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.81
45 2.82 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80
46 2.80
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80
38 2.80
65 0.501 0.369 0.325- 69 0.98 66 1.55 67 2.39 49 2.76
66 0.419 0.529 0.316- 69 1.01 65 1.55 67 2.33 49 2.72 62 2.76
67 0.256 0.455 0.322- 70 1.00 68 1.58 66 2.33 65 2.39 51 2.78
68 0.094 0.562 0.321- 70 0.98 67 1.58
69 0.405 0.448 0.324- 65 0.98 66 1.01
70 0.163 0.463 0.317- 68 0.98 67 1.00
71 0.557 0.451 0.399-
72 0.304 0.576 0.411-
73 0.435 0.442 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664209450 0.665283250 0.999924450
0.414428790 0.915035540 0.999863220
0.414394240 0.665277350 0.999963940
0.164333930 0.915236090 0.999778330
0.914422440 0.415054070 0.000023070
0.914309140 0.165186380 0.999841820
0.664426340 0.415099240 0.999814170
0.164258340 0.165281330 0.000003370
0.914260000 0.915326990 0.999876950
0.914225000 0.665272090 0.999977250
0.664346480 0.915175510 0.999837140
0.164359460 0.665263800 0.000006950
0.664530190 0.165069330 0.999855300
0.414438140 0.415138730 0.999997870
0.414424380 0.165073470 0.999998170
0.164321110 0.415143680 0.999924130
0.747852180 0.748139900 0.078995110
0.747945690 0.498356560 0.078943430
0.497825980 0.748312390 0.079172030
0.998323580 0.498044170 0.079348360
0.497638830 0.998350500 0.078979630
0.247532010 0.248891670 0.079384630
0.247884530 0.998542230 0.078875030
0.998489930 0.248954900 0.079360550
0.497713050 0.498434030 0.078968610
0.247894140 0.748328150 0.079024890
0.247630820 0.498170540 0.079186480
0.998034160 0.747814330 0.078967720
0.747976580 0.248350810 0.079005510
0.747730480 0.998494880 0.078984770
0.497076890 0.248660350 0.079041670
0.997856500 0.998545180 0.078909340
0.330642050 0.331469360 0.157045920
0.081525290 0.581317220 0.156891280
0.082626910 0.332046920 0.157942020
0.831256750 0.581065550 0.156668180
0.581614750 0.081442900 0.156594730
0.581602030 0.831277590 0.156607080
0.331558000 0.080853800 0.156682880
0.831477530 0.831605960 0.156404710
0.581564940 0.580823770 0.156769890
0.581992910 0.330652920 0.156336640
0.331713830 0.581529110 0.156518720
0.831880420 0.330958510 0.156541220
0.331212060 0.831282050 0.156633010
0.081264200 0.081495810 0.156526530
0.080867640 0.831907590 0.156292250
0.831484450 0.081343490 0.156743760
0.416989650 0.413308830 0.233757790
0.416402930 0.162137420 0.235479460
0.164062030 0.415507380 0.237431190
0.665855140 0.163372830 0.235979840
0.165068090 0.666917390 0.234672570
0.914972540 0.914279100 0.235672350
0.913038760 0.665652470 0.235057590
0.665243630 0.913850720 0.235574330
0.165528410 0.162250130 0.235624360
0.913674030 0.413969520 0.235632590
0.915130120 0.163763780 0.235665890
0.665832980 0.413877040 0.235793530
0.415458160 0.913219400 0.235605450
0.415795280 0.664159480 0.236272200
0.165406950 0.913801890 0.235560220
0.664722190 0.663882280 0.235687200
0.500727990 0.369143660 0.324521620
0.418519020 0.528533170 0.316072910
0.255529000 0.455426140 0.322238570
0.094139160 0.561697770 0.320676650
0.405321870 0.447801800 0.324465930
0.162634990 0.463049210 0.316758100
0.557094520 0.450922550 0.399360570
0.304363710 0.575525140 0.410823840
0.435276480 0.441890270 0.410363900
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)
0.66420945 0.66528325 0.99992445
0.41442879 0.91503554 0.99986322
0.41439424 0.66527735 0.99996394
0.16433393 0.91523609 0.99977833
0.91442244 0.41505407 0.00002307
0.91430914 0.16518638 0.99984182
0.66442634 0.41509924 0.99981417
0.16425834 0.16528133 0.00000337
0.91426000 0.91532699 0.99987695
0.91422500 0.66527209 0.99997725
0.66434648 0.91517551 0.99983714
0.16435946 0.66526380 0.00000695
0.66453019 0.16506933 0.99985530
0.41443814 0.41513873 0.99999787
0.41442438 0.16507347 0.99999817
0.16432111 0.41514368 0.99992413
0.74785218 0.74813990 0.07899511
0.74794569 0.49835656 0.07894343
0.49782598 0.74831239 0.07917203
0.99832358 0.49804417 0.07934836
0.49763883 0.99835050 0.07897963
0.24753201 0.24889167 0.07938463
0.24788453 0.99854223 0.07887503
0.99848993 0.24895490 0.07936055
0.49771305 0.49843403 0.07896861
0.24789414 0.74832815 0.07902489
0.24763082 0.49817054 0.07918648
0.99803416 0.74781433 0.07896772
0.74797658 0.24835081 0.07900551
0.74773048 0.99849488 0.07898477
0.49707689 0.24866035 0.07904167
0.99785650 0.99854518 0.07890934
0.33064205 0.33146936 0.15704592
0.08152529 0.58131722 0.15689128
0.08262691 0.33204692 0.15794202
0.83125675 0.58106555 0.15666818
0.58161475 0.08144290 0.15659473
0.58160203 0.83127759 0.15660708
0.33155800 0.08085380 0.15668288
0.83147753 0.83160596 0.15640471
0.58156494 0.58082377 0.15676989
0.58199291 0.33065292 0.15633664
0.33171383 0.58152911 0.15651872
0.83188042 0.33095851 0.15654122
0.33121206 0.83128205 0.15663301
0.08126420 0.08149581 0.15652653
0.08086764 0.83190759 0.15629225
0.83148445 0.08134349 0.15674376
0.41698965 0.41330883 0.23375779
0.41640293 0.16213742 0.23547946
0.16406203 0.41550738 0.23743119
0.66585514 0.16337283 0.23597984
0.16506809 0.66691739 0.23467257
0.91497254 0.91427910 0.23567235
0.91303876 0.66565247 0.23505759
0.66524363 0.91385072 0.23557433
0.16552841 0.16225013 0.23562436
0.91367403 0.41396952 0.23563259
0.91513012 0.16376378 0.23566589
0.66583298 0.41387704 0.23579353
0.41545816 0.91321940 0.23560545
0.41579528 0.66415948 0.23627220
0.16540695 0.91380189 0.23556022
0.66472219 0.66388228 0.23568720
0.50072799 0.36914366 0.32452162
0.41851902 0.52853317 0.31607291
0.25552900 0.45542614 0.32223857
0.09413916 0.56169777 0.32067665
0.40532187 0.44780180 0.32446593
0.16263499 0.46304921 0.31675810
0.55709452 0.45092255 0.39936057
0.30436371 0.57552514 0.41082384
0.43527648 0.44189027 0.41036390
position of ions in cartesian coordinates (Angst):
11.05198774 6.38774161 29.05021582
9.66718389 8.78574741 29.04843694
8.28227888 6.38768496 29.05136310
6.89551902 8.78767300 29.04597068
12.43894118 3.98515693 0.00067024
11.05255606 1.58604311 29.04781522
9.66750991 3.98559063 29.04701192
2.73734447 1.58695477 0.00009791
15.21037799 8.78854578 29.04883583
13.82382319 6.38763445 29.05174979
12.43877216 8.78709134 29.04767925
5.51009325 6.38755486 0.00020191
8.28263305 1.58491925 29.04820685
6.89613473 3.98596979 29.05234885
5.50975799 1.58495900 29.05235756
4.12313976 3.98601732 29.05020652
12.43863797 7.18329278 2.29499838
11.05501332 4.78498885 2.29349695
9.66757877 7.18494895 2.30013833
13.82919614 4.78198943 2.30526115
11.05157754 9.58569907 2.29454865
4.12408101 2.38974253 2.30631488
8.28363953 9.58753997 2.29150977
12.45022661 2.39034963 2.30561529
8.28113861 4.78573268 2.29422849
6.89669691 7.18510027 2.29586356
5.50704138 4.78320277 2.30055814
15.21057569 7.18016681 2.29420264
9.66946150 2.38454944 2.29530053
13.82511893 9.58708533 2.29469798
6.88947774 2.38752150 2.29635106
16.59851985 9.58756829 2.29250656
5.50327895 3.18261526 4.56256257
4.12636548 5.58153868 4.55806991
2.75676166 3.18816072 4.58859644
12.43716781 5.57912226 4.55158831
6.89977898 0.78197700 4.54945441
11.05630884 7.98154237 4.54981321
4.12415924 0.77632074 4.55201538
13.82847374 7.98469523 4.54393388
9.66751948 5.57680080 4.55454323
8.28545481 3.17477618 4.54195628
6.90135531 5.58357315 4.54724614
11.05762658 3.17771031 4.54789982
8.28028510 7.98158519 4.55056654
1.35273595 0.78248502 4.54747304
5.50820929 7.98759134 4.54066664
9.66950819 0.78102251 4.55378409
6.91427911 3.96839994 6.79122733
5.51541813 1.55676840 6.84124599
4.12228352 3.98950940 6.89794845
8.28791818 1.56863024 6.85578324
5.52711635 6.40343186 6.81780389
15.21246893 8.77848442 6.84684991
13.81278008 6.39128669 6.82898965
12.44137486 8.77437132 6.84400219
2.73462230 1.55785059 6.84545568
12.42463149 3.97474358 6.84569479
11.05377208 1.57238396 6.84666223
9.67632998 3.97385563 6.85037048
9.66852873 8.76830968 6.84490630
8.29161521 6.37695169 6.86427700
6.89946507 8.77390247 6.84359226
11.04990623 6.37429014 6.84728134
7.59785028 3.54434644 9.42813540
7.56997541 5.07473068 9.18268000
5.35765628 4.37279084 9.36180729
4.15745475 5.39316181 9.31642975
6.97612965 4.29958546 9.42651747
4.37000782 4.44598403 9.20258642
8.67611751 4.32954946 11.60238731
6.56484457 5.52592581 11.93542294
7.27546313 4.24282569 11.92206057
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4705 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4220125E+04 (-0.2538236E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.559958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010479 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174631
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401431.90330058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.59782799
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00300873
eigenvalues EBANDS = 2464.50117739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.12503466 eV
energy without entropy = 4220.12804338 energy(sigma->0) = 4220.12603757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4324578E+04 (-0.3929217E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.559958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010479 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174631
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401431.90330058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.59782799
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00293999
eigenvalues EBANDS = -1860.07728191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.45335590 eV
energy without entropy = -104.45041591 energy(sigma->0) = -104.45237591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3227940E+03 (-0.3015362E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.559958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010479 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174631
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401431.90330058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.59782799
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01217136
eigenvalues EBANDS = -2182.88636204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.24732468 eV
energy without entropy = -427.25949605 energy(sigma->0) = -427.25138180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8505387E+01 (-0.8408369E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.559958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010479 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174631
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401431.90330058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.59782799
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01343345
eigenvalues EBANDS = -2191.39301112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.75271168 eV
energy without entropy = -435.76614512 energy(sigma->0) = -435.75718949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2763796E+00 (-0.2756951E+00)
number of electron 674.0000008 magnetization 69.8783967
augmentation part 188.3764148 magnetization 53.6139960
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.559958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99553E+01 rms(broyden)= 0.99549E+01
rms(prec ) = 0.10030E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174631
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401431.90330058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.59782799
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01349594
eigenvalues EBANDS = -2191.66945323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.02909130 eV
energy without entropy = -436.04258724 energy(sigma->0) = -436.03358995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.4897745E+02 (-0.1096987E+02)
number of electron 674.0000008 magnetization 66.9716270
augmentation part 199.2326810 magnetization 49.8016731
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.693559 electrons x Angstroem
Tr[quadrupol] -14402.886291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014072 eV
added-field ion interaction 32.992716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70979E+01 rms(broyden)= 0.70973E+01
rms(prec ) = 0.75080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.63086911
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400583.76864294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25943734
PAW double counting = 52076.60066610 -50368.50637809
entropy T*S EENTRO = 0.01216871
eigenvalues EBANDS = -2938.71843166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.05164286 eV
energy without entropy = -387.06381157 energy(sigma->0) = -387.05569910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10925
total energy-change (2. order) :-0.3263578E+03 (-0.3442327E+02)
number of electron 674.0000008 magnetization 65.3180109
augmentation part 183.6100547 magnetization 47.1868505
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -5.559556 electrons x Angstroem
Tr[quadrupol] -14416.307392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.904239 eV
added-field ion interaction -214.706144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13704E+02 rms(broyden)= 0.13704E+02
rms(prec ) = 0.18083E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6521
1.1244 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1138.04184175
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401437.66554793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.06755925
PAW double counting = 56315.98185683 -54643.90655612
entropy T*S EENTRO = -0.00418144
eigenvalues EBANDS = -2117.36303903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -713.40939812 eV
energy without entropy = -713.40521669 energy(sigma->0) = -713.40800431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.2086459E+03 (-0.1135326E+02)
number of electron 674.0000008 magnetization 62.6533858
augmentation part 196.7706717 magnetization 50.2316308
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 3.130644 electrons x Angstroem
Tr[quadrupol] -14419.603835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.286728 eV
added-field ion interaction 120.903276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90826E+01 rms(broyden)= 0.90823E+01
rms(prec ) = 0.10540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6589
1.4606 0.3571 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1474.26877343
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401110.39574412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.71481497
PAW double counting = 58382.65858293 -56736.05118614
entropy T*S EENTRO = -0.02897072
eigenvalues EBANDS = -2547.36842709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.76348818 eV
energy without entropy = -504.73451745 energy(sigma->0) = -504.75383127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.1047131E+03 (-0.6791160E+01)
number of electron 674.0000009 magnetization 60.4983930
augmentation part 201.7934975 magnetization 47.6844520
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.530657 electrons x Angstroem
Tr[quadrupol] -14395.879294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008238 eV
added-field ion interaction 17.327056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50057E+01 rms(broyden)= 0.50056E+01
rms(prec ) = 0.62543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
1.7495 0.5627 0.4198 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.97104305
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400475.06297363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.98436832
PAW double counting = 60989.61735027 -59371.06539117
entropy T*S EENTRO = 0.01869194
eigenvalues EBANDS = -2950.95218177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.05042442 eV
energy without entropy = -400.06911635 energy(sigma->0) = -400.05665506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) : 0.5260838E+01 (-0.4060773E+01)
number of electron 674.0000009 magnetization 58.9024046
augmentation part 200.4779017 magnetization 43.9887313
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.498652 electrons x Angstroem
Tr[quadrupol] -14411.221706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065706 eV
added-field ion interaction -57.876898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45549E+01 rms(broyden)= 0.45543E+01
rms(prec ) = 0.63968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
1.9078 0.6883 0.3653 0.3653 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.70962154
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400909.71710044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.69500284
PAW double counting = 61385.94875984 -59760.02439686
entropy T*S EENTRO = -0.02862624
eigenvalues EBANDS = -2443.81151566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.78958641 eV
energy without entropy = -394.76096017 energy(sigma->0) = -394.78004433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.1427743E+01 (-0.2403206E+01)
number of electron 674.0000008 magnetization 56.6829594
augmentation part 200.1586140 magnetization 40.7246920
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.378255 electrons x Angstroem
Tr[quadrupol] -14423.796452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004186 eV
added-field ion interaction 14.607940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48250E+01 rms(broyden)= 0.48245E+01
rms(prec ) = 0.64331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
2.2724 0.7812 0.4154 0.4154 0.1359 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.25597946
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401147.62120565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38220649
PAW double counting = 61805.94704983 -60180.83900966
entropy T*S EENTRO = 0.00555699
eigenvalues EBANDS = -2278.93108907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.36184305 eV
energy without entropy = -393.36740004 energy(sigma->0) = -393.36369538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9955
total energy-change (2. order) : 0.1497763E+02 (-0.7969487E+00)
number of electron 674.0000008 magnetization 56.0391565
augmentation part 200.3567440 magnetization 41.5548378
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.788426 electrons x Angstroem
Tr[quadrupol] -14417.587197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018186 eV
added-field ion interaction 28.096105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30312E+01 rms(broyden)= 0.30311E+01
rms(prec ) = 0.37313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
2.0075 0.7335 0.7335 0.3500 0.3500 0.1336 0.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.73014516
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401029.80860052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.61430582
PAW double counting = 62744.31933944 -61130.15944358
entropy T*S EENTRO = 0.00606041
eigenvalues EBANDS = -2382.52468497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.38420967 eV
energy without entropy = -378.39027009 energy(sigma->0) = -378.38622981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10049
total energy-change (2. order) : 0.2836008E+01 (-0.2539652E+00)
number of electron 674.0000009 magnetization 55.4043422
augmentation part 200.8765682 magnetization 39.4487673
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.805661 electrons x Angstroem
Tr[quadrupol] -14414.250419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018989 eV
added-field ion interaction 21.498915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25401E+01 rms(broyden)= 0.25400E+01
rms(prec ) = 0.33347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
2.0164 0.6524 0.6524 0.3911 0.3911 0.3243 0.1345 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.13215141
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400946.48045802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41175539
PAW double counting = 62188.28962301 -60569.19007856
entropy T*S EENTRO = -0.00079356
eigenvalues EBANDS = -2462.14907035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.54820212 eV
energy without entropy = -375.54740856 energy(sigma->0) = -375.54793760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.9784751E+00 (-0.1331537E+00)
number of electron 674.0000008 magnetization 54.3724189
augmentation part 200.9910118 magnetization 38.8415869
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.746196 electrons x Angstroem
Tr[quadrupol] -14411.493061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016290 eV
added-field ion interaction 17.685717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16890E+01 rms(broyden)= 0.16890E+01
rms(prec ) = 0.20596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5649
2.0568 0.5822 0.5822 0.5483 0.3720 0.3720 0.1339 0.2184 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.32165266
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400889.35429009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.27483666
PAW double counting = 62170.20043501 -60550.90027126
entropy T*S EENTRO = -0.01258135
eigenvalues EBANDS = -2512.53817724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.56972706 eV
energy without entropy = -374.55714570 energy(sigma->0) = -374.56553327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10363
total energy-change (2. order) :-0.1673979E+01 (-0.8837893E-01)
number of electron 674.0000009 magnetization 52.3596621
augmentation part 201.0042479 magnetization 36.4843163
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.700579 electrons x Angstroem
Tr[quadrupol] -14408.859547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014359 eV
added-field ion interaction 20.785089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10851E+01 rms(broyden)= 0.10850E+01
rms(prec ) = 0.11142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.0626 0.6659 0.6659 0.7126 0.7126 0.3518 0.3518 0.1341 0.2108 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.42295548
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400840.37479559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.54280340
PAW double counting = 62313.29693504 -60695.43332641
entropy T*S EENTRO = -0.00904287
eigenvalues EBANDS = -2562.12790389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.24370629 eV
energy without entropy = -376.23466341 energy(sigma->0) = -376.24069200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10807
total energy-change (2. order) :-0.6108229E+01 (-0.1237485E+00)
number of electron 674.0000009 magnetization 50.0893455
augmentation part 200.8772140 magnetization 35.0448230
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.637972 electrons x Angstroem
Tr[quadrupol] -14408.409306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011907 eV
added-field ion interaction 17.024154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15129E+01 rms(broyden)= 0.15128E+01
rms(prec ) = 0.18080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6344
1.9212 0.9396 0.9396 0.7849 0.7849 0.3459 0.3459 0.3873 0.1341 0.2085
0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.66447258
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400852.33763773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.19462369
PAW double counting = 62329.01282270 -60710.90795158
entropy T*S EENTRO = -0.01836243
eigenvalues EBANDS = -2549.39857143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.35193563 eV
energy without entropy = -382.33357320 energy(sigma->0) = -382.34581482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.3716386E+01 (-0.1309056E+00)
number of electron 674.0000009 magnetization 47.7382549
augmentation part 200.5502517 magnetization 32.5166036
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.433635 electrons x Angstroem
Tr[quadrupol] -14410.347147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005501 eV
added-field ion interaction 10.277660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13749E+01 rms(broyden)= 0.13749E+01
rms(prec ) = 0.17356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
1.6892 1.6892 0.7434 0.7434 0.7595 0.7595 0.3509 0.3509 0.1341 0.2412
0.2021 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.92438397
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400918.06910221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26497524
PAW double counting = 62189.22693825 -60568.62295323
entropy T*S EENTRO = -0.01285185
eigenvalues EBANDS = -2481.21838034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.06832161 eV
energy without entropy = -386.05546976 energy(sigma->0) = -386.06403766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.3532907E+01 (-0.1192322E+00)
number of electron 674.0000009 magnetization 45.0832379
augmentation part 200.2943645 magnetization 29.9821589
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.278471 electrons x Angstroem
Tr[quadrupol] -14412.484564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002269 eV
added-field ion interaction 6.600089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10728E+01 rms(broyden)= 0.10728E+01
rms(prec ) = 0.13830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
1.9480 1.9480 0.7158 0.7158 0.8326 0.8326 0.3548 0.3548 0.3581 0.1341
0.2229 0.2062 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.25004616
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400978.83121709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.78387640
PAW double counting = 62138.72318924 -60516.74556559
entropy T*S EENTRO = -0.01288226
eigenvalues EBANDS = -2419.20734386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.60122843 eV
energy without entropy = -389.58834617 energy(sigma->0) = -389.59693434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11271
total energy-change (2. order) :-0.4197277E+01 (-0.1213248E+00)
number of electron 674.0000009 magnetization 42.2442065
augmentation part 200.2081381 magnetization 28.0018624
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.199957 electrons x Angstroem
Tr[quadrupol] -14413.866508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001170 eV
added-field ion interaction 4.739225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87900E+00 rms(broyden)= 0.87898E+00
rms(prec ) = 0.11259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
2.0917 2.0917 1.0092 0.7415 0.7415 0.7406 0.5081 0.3576 0.3576 0.3211
0.1341 0.2206 0.2023 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.39028100
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401009.62861430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.75462455
PAW double counting = 62121.96395438 -60499.82574960
entropy T*S EENTRO = -0.01254420
eigenvalues EBANDS = -2387.87912616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.79850576 eV
energy without entropy = -393.78596156 energy(sigma->0) = -393.79432436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.3319676E+01 (-0.9723420E-01)
number of electron 674.0000009 magnetization 39.2943116
augmentation part 200.3211706 magnetization 26.2085501
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.229257 electrons x Angstroem
Tr[quadrupol] -14414.344821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001538 eV
added-field ion interaction 10.221795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85097E+00 rms(broyden)= 0.85096E+00
rms(prec ) = 0.10570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
2.1858 2.1858 0.9144 0.9144 0.7869 0.7869 0.4677 0.4677 0.3531 0.3531
0.1341 0.2854 0.2154 0.2054 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.87248306
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401006.89259201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.39709238
PAW double counting = 62110.57693484 -60489.16372164
entropy T*S EENTRO = -0.01436614
eigenvalues EBANDS = -2396.33268080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.11818174 eV
energy without entropy = -397.10381560 energy(sigma->0) = -397.11339303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.2717044E+01 (-0.8807267E-01)
number of electron 674.0000009 magnetization 35.9531389
augmentation part 200.4506384 magnetization 23.9192503
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.225408 electrons x Angstroem
Tr[quadrupol] -14414.608909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001486 eV
added-field ion interaction 10.722712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88271E+00 rms(broyden)= 0.88270E+00
rms(prec ) = 0.11069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.6517 2.0679 0.9620 0.9620 0.8283 0.8283 0.5914 0.5914 0.3530 0.3530
0.3479 0.1341 0.1810 0.2402 0.2014 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.37345093
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401000.75824997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.59971031
PAW double counting = 62072.56696774 -60451.58159785
entropy T*S EENTRO = -0.01309613
eigenvalues EBANDS = -2403.46107929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.83522569 eV
energy without entropy = -399.82212956 energy(sigma->0) = -399.83086031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.2632274E+01 (-0.1016698E+00)
number of electron 674.0000009 magnetization 31.7975560
augmentation part 200.4214846 magnetization 21.0235513
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.179733 electrons x Angstroem
Tr[quadrupol] -14415.363940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000945 eV
added-field ion interaction 9.086179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90572E+00 rms(broyden)= 0.90571E+00
rms(prec ) = 0.11405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7791
3.3477 2.1858 1.2236 1.2236 0.7473 0.7473 0.6874 0.6874 0.4539 0.3547
0.3547 0.1341 0.2933 0.2237 0.1805 0.1997 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.73745969
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401010.74427906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.91773375
PAW double counting = 62011.45745390 -60390.33182676
entropy T*S EENTRO = -0.01705890
eigenvalues EBANDS = -2392.92565117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.46749998 eV
energy without entropy = -402.45044108 energy(sigma->0) = -402.46181368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12176
total energy-change (2. order) :-0.2760038E+01 (-0.1286040E+00)
number of electron 674.0000009 magnetization 28.3828293
augmentation part 200.2422562 magnetization 19.4596254
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.052580 electrons x Angstroem
Tr[quadrupol] -14416.809332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 2.344382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88850E+00 rms(broyden)= 0.88850E+00
rms(prec ) = 0.11233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8190
3.9507 2.2911 1.4107 1.4107 0.7405 0.7405 0.7014 0.7014 0.5525 0.3545
0.3545 0.3219 0.1341 0.2791 0.2176 0.1810 0.2056 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99652617
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401043.10702513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.08631244
PAW double counting = 61908.10183732 -60286.21016980
entropy T*S EENTRO = -0.02876293
eigenvalues EBANDS = -2355.50492463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.22753800 eV
energy without entropy = -405.19877507 energy(sigma->0) = -405.21795036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11741
total energy-change (2. order) :-0.1816867E+01 (-0.6779814E-01)
number of electron 674.0000009 magnetization 27.2318678
augmentation part 200.0998768 magnetization 20.0428707
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.092597 electrons x Angstroem
Tr[quadrupol] -14418.735845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -4.128584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79852E+00 rms(broyden)= 0.79851E+00
rms(prec ) = 0.98662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7761
3.9518 2.2914 1.4111 1.4111 0.7405 0.7405 0.7016 0.7016 0.5523 0.3545
0.3545 0.3217 0.1341 0.2791 0.2176 0.2057 0.1810 0.1937 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52339018
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401078.31921442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.61775260
PAW double counting = 61831.16111313 -60208.85203207
entropy T*S EENTRO = -0.02562105
eigenvalues EBANDS = -2314.58846184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.04440491 eV
energy without entropy = -407.01878386 energy(sigma->0) = -407.03586456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.4602933E+00 (-0.9171002E-02)
number of electron 674.0000009 magnetization 26.7925127
augmentation part 200.0676562 magnetization 20.1367971
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.143408 electrons x Angstroem
Tr[quadrupol] -14419.393119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000602 eV
added-field ion interaction -6.394079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75625E+00 rms(broyden)= 0.75624E+00
rms(prec ) = 0.92945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
3.9496 2.2910 1.4109 1.4109 0.7407 0.7407 0.7011 0.7011 0.5533 0.3545
0.3545 0.3221 0.1341 0.2792 0.2175 0.1810 0.2058 0.1938 0.0730 0.0627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.25754473
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401088.72752661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.22598985
PAW double counting = 61808.11187530 -60185.72622204
entropy T*S EENTRO = -0.02224155
eigenvalues EBANDS = -2302.06278642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.50469818 eV
energy without entropy = -407.48245663 energy(sigma->0) = -407.49728433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10724
total energy-change (2. order) :-0.1658599E+00 (-0.2285943E-02)
number of electron 674.0000009 magnetization 24.8176819
augmentation part 200.0639090 magnetization 18.3565263
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.161559 electrons x Angstroem
Tr[quadrupol] -14419.610560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000764 eV
added-field ion interaction -7.203343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74800E+00 rms(broyden)= 0.74800E+00
rms(prec ) = 0.91779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7837
4.1441 2.2778 1.4067 1.4067 0.7355 0.7355 0.6653 0.6653 0.7032 0.7032
0.5602 0.3545 0.3545 0.3418 0.1341 0.2834 0.2189 0.2055 0.1958 0.1805
0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.44811923
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401091.54671558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.08648099
PAW double counting = 61799.82478240 -60177.42301277
entropy T*S EENTRO = -0.02105059
eigenvalues EBANDS = -2298.47783030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.67055806 eV
energy without entropy = -407.64950747 energy(sigma->0) = -407.66354120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12103
total energy-change (2. order) :-0.9788131E+00 (-0.1242065E-01)
number of electron 674.0000008 magnetization 19.2123076
augmentation part 200.0426463 magnetization 13.6419230
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.224062 electrons x Angstroem
Tr[quadrupol] -14420.446315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001469 eV
added-field ion interaction -9.990129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72843E+00 rms(broyden)= 0.72843E+00
rms(prec ) = 0.88140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
4.8548 2.2557 1.3883 1.3883 1.3268 1.3268 0.7637 0.7637 0.6946 0.6946
0.6071 0.3543 0.3543 0.3615 0.1341 0.2870 0.2437 0.2209 0.2027 0.1939
0.1807 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.66062814
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401101.07562616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.21136645
PAW double counting = 61767.71177970 -60145.26671407
entropy T*S EENTRO = -0.01718177
eigenvalues EBANDS = -2286.31229202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.64937116 eV
energy without entropy = -408.63218939 energy(sigma->0) = -408.64364391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14563
total energy-change (2. order) :-0.2049837E+01 (-0.5738378E-01)
number of electron 674.0000008 magnetization 14.8099085
augmentation part 200.0224887 magnetization 11.5267962
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.353109 electrons x Angstroem
Tr[quadrupol] -14422.488926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003648 eV
added-field ion interaction -12.583276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64976E+00 rms(broyden)= 0.64975E+00
rms(prec ) = 0.75820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
5.7221 2.2561 1.9432 1.9432 1.2355 1.2355 0.7610 0.7610 0.7021 0.7021
0.6089 0.3543 0.3543 0.1341 0.3309 0.3309 0.3025 0.2700 0.2195 0.2037
0.1808 0.1939 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.06530166
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401118.42915331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.34434759
PAW double counting = 61685.05689573 -60062.51923934
entropy T*S EENTRO = -0.00651794
eigenvalues EBANDS = -2266.64951138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.69920843 eV
energy without entropy = -410.69269049 energy(sigma->0) = -410.69703578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13406
total energy-change (2. order) :-0.1689072E+01 (-0.2272343E-01)
number of electron 674.0000008 magnetization 9.4959065
augmentation part 200.0023986 magnetization 7.3841396
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.461515 electrons x Angstroem
Tr[quadrupol] -14424.015227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006231 eV
added-field ion interaction -15.069399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56660E+00 rms(broyden)= 0.56659E+00
rms(prec ) = 0.67047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0590
9.2992 2.1509 2.1509 2.0824 1.1199 1.1199 0.7587 0.7587 0.8080 0.7080
0.7080 0.5817 0.4698 0.3543 0.3543 0.3549 0.1341 0.2885 0.2463 0.2199
0.2035 0.1808 0.1937 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.57659522
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401129.82621398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.74712088
PAW double counting = 61638.25007280 -60015.67458430
entropy T*S EENTRO = 0.01305691
eigenvalues EBANDS = -2252.91299658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38828048 eV
energy without entropy = -412.40133739 energy(sigma->0) = -412.39263279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13802
total energy-change (2. order) :-0.1628905E+01 (-0.2758697E-01)
number of electron 674.0000008 magnetization 7.5851245
augmentation part 199.9717041 magnetization 6.1408038
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.586176 electrons x Angstroem
Tr[quadrupol] -14426.104088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010052 eV
added-field ion interaction -19.139841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44071E+00 rms(broyden)= 0.44069E+00
rms(prec ) = 0.48677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
12.3377 2.1692 2.1692 2.0091 1.1620 1.1620 0.9296 0.7607 0.7607 0.7499
0.7499 0.5533 0.5533 0.3543 0.3543 0.3753 0.1341 0.2889 0.2889 0.2420
0.2199 0.2034 0.1808 0.1937 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.50233181
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401150.68264146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24840479
PAW double counting = 61613.66886928 -59991.15950911
entropy T*S EENTRO = 0.00906038
eigenvalues EBANDS = -2228.04237003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01718577 eV
energy without entropy = -414.02624615 energy(sigma->0) = -414.02020589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12565
total energy-change (2. order) :-0.4576334E+00 (-0.1143088E-01)
number of electron 674.0000008 magnetization 5.3816946
augmentation part 199.9899847 magnetization 4.2712827
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.595539 electrons x Angstroem
Tr[quadrupol] -14426.906558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010376 eV
added-field ion interaction -15.891850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41145E+00 rms(broyden)= 0.41144E+00
rms(prec ) = 0.44890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
15.1394 2.1876 2.1876 1.9729 1.2201 1.2201 0.7617 0.7617 0.8732 0.8732
0.6514 0.6514 0.6504 0.3543 0.3543 0.3932 0.3392 0.2882 0.1341 0.2467
0.2198 0.2034 0.1808 0.1691 0.1932 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.74999915
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401153.70760737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81348766
PAW double counting = 61604.12681414 -59981.65059966
entropy T*S EENTRO = 0.00616829
eigenvalues EBANDS = -2228.25174996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47481918 eV
energy without entropy = -414.48098747 energy(sigma->0) = -414.47687527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12150
total energy-change (2. order) :-0.2003519E+00 (-0.8417080E-02)
number of electron 674.0000008 magnetization 2.8420322
augmentation part 200.0258857 magnetization 2.1511398
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.609928 electrons x Angstroem
Tr[quadrupol] -14427.465313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010883 eV
added-field ion interaction -14.456010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37265E+00 rms(broyden)= 0.37264E+00
rms(prec ) = 0.43810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3138
17.4414 2.1756 2.1756 1.9528 1.3086 1.3086 1.0191 1.0191 0.7611 0.7611
0.6532 0.6532 0.5778 0.3543 0.3543 0.4594 0.3931 0.1341 0.2992 0.2917
0.2440 0.2199 0.2034 0.1937 0.1808 0.1702 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.18533228
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401150.64991847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58414487
PAW double counting = 61588.35012094 -59965.92087390
entropy T*S EENTRO = 0.00842051
eigenvalues EBANDS = -2232.67106589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67517111 eV
energy without entropy = -414.68359162 energy(sigma->0) = -414.67797794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11687
total energy-change (2. order) :-0.1190892E+00 (-0.6019597E-02)
number of electron 674.0000008 magnetization 1.9476269
augmentation part 200.0608334 magnetization 1.7424154
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.660963 electrons x Angstroem
Tr[quadrupol] -14427.853619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012781 eV
added-field ion interaction -15.665596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34802E+00 rms(broyden)= 0.34802E+00
rms(prec ) = 0.41023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
18.9220 2.0668 2.0668 1.8727 1.5299 1.5299 1.1499 1.1499 0.7599 0.7599
0.6832 0.6832 0.5993 0.5652 0.3543 0.3543 0.4286 0.3559 0.1341 0.2890
0.2742 0.2413 0.2199 0.2035 0.1808 0.1937 0.1697 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.97384818
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401143.16322150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34132107
PAW double counting = 61580.79343161 -59958.48127348
entropy T*S EENTRO = 0.00423065
eigenvalues EBANDS = -2238.70126540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79426030 eV
energy without entropy = -414.79849095 energy(sigma->0) = -414.79567052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.3681589E+00 (-0.4472051E-02)
number of electron 674.0000008 magnetization 2.3923743
augmentation part 200.0489179 magnetization 2.3502358
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.682454 electrons x Angstroem
Tr[quadrupol] -14427.797231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013625 eV
added-field ion interaction -16.174965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28445E+00 rms(broyden)= 0.28444E+00
rms(prec ) = 0.33214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
19.9652 2.2650 2.2650 1.6533 1.6533 1.5882 1.2696 1.2696 0.7600 0.7600
0.7226 0.7226 0.6968 0.5126 0.5126 0.3543 0.3543 0.3810 0.3226 0.1341
0.2869 0.2550 0.2386 0.2199 0.2035 0.1938 0.1808 0.1695 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.46363526
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401135.39734244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85307514
PAW double counting = 61612.72073528 -59990.68025409
entropy T*S EENTRO = 0.00668119
eigenvalues EBANDS = -2245.56761810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16241920 eV
energy without entropy = -415.16910039 energy(sigma->0) = -415.16464626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11238
total energy-change (2. order) :-0.9539343E+00 (-0.4472107E-02)
number of electron 674.0000008 magnetization 2.5918353
augmentation part 200.0444985 magnetization 2.4284421
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.644584 electrons x Angstroem
Tr[quadrupol] -14427.037032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012155 eV
added-field ion interaction -15.277397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21589E+00 rms(broyden)= 0.21589E+00
rms(prec ) = 0.25309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
20.8954 2.2790 2.2790 1.9599 1.9599 1.2539 1.2539 1.3052 0.7605 0.7605
0.7890 0.7890 0.6545 0.5766 0.5766 0.3543 0.3543 0.4197 0.3727 0.1341
0.2971 0.2900 0.2484 0.2318 0.2199 0.2035 0.1938 0.1808 0.1695 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.36267316
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401116.96783810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78012081
PAW double counting = 61658.94871681 -60037.21552617
entropy T*S EENTRO = 0.00430073
eigenvalues EBANDS = -2264.46746933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11635352 eV
energy without entropy = -416.12065425 energy(sigma->0) = -416.11778710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10609
total energy-change (2. order) :-0.4862343E+00 (-0.1730568E-02)
number of electron 674.0000008 magnetization 2.3763483
augmentation part 200.0664155 magnetization 2.1584741
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.588265 electrons x Angstroem
Tr[quadrupol] -14426.167784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010124 eV
added-field ion interaction -13.942580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18951E+00 rms(broyden)= 0.18951E+00
rms(prec ) = 0.22454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
21.5236 2.1648 2.1648 2.0654 2.0654 1.3027 1.3027 1.3118 0.7607 0.7607
0.8374 0.8374 0.6057 0.6057 0.5971 0.4704 0.3543 0.3543 0.3954 0.3282
0.1341 0.2962 0.2802 0.2449 0.2342 0.2199 0.2035 0.1938 0.1808 0.1695
0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.69952176
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401093.30417630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17338903
PAW double counting = 61681.19300453 -60059.63824933
entropy T*S EENTRO = 0.00354855
eigenvalues EBANDS = -2289.16829459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60258779 eV
energy without entropy = -416.60613633 energy(sigma->0) = -416.60377063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.9447610E-01 (-0.7450475E-03)
number of electron 674.0000008 magnetization 2.0505944
augmentation part 200.0885976 magnetization 1.8617738
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.546425 electrons x Angstroem
Tr[quadrupol] -14424.888828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008735 eV
added-field ion interaction -27.623871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16645E+00 rms(broyden)= 0.16645E+00
rms(prec ) = 0.19895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
22.0320 2.1860 2.1860 1.9688 1.9688 1.3994 1.3994 1.3590 0.7605 0.7605
0.8747 0.8747 0.6427 0.6427 0.5452 0.5452 0.3543 0.3543 0.4198 0.3534
0.1341 0.3048 0.2830 0.2561 0.2379 0.2199 0.1808 0.2034 0.1938 0.2134
0.1695 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.01961919
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401073.86347188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97460469
PAW double counting = 61688.68251614 -60067.20408557
entropy T*S EENTRO = 0.00321089
eigenvalues EBANDS = -2294.74812592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69706389 eV
energy without entropy = -416.70027478 energy(sigma->0) = -416.69813418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.2740756E-01 (-0.4332424E-03)
number of electron 674.0000008 magnetization 1.6283129
augmentation part 200.1055148 magnetization 1.4965491
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.508745 electrons x Angstroem
Tr[quadrupol] -14424.170363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007572 eV
added-field ion interaction -31.790594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15110E+00 rms(broyden)= 0.15110E+00
rms(prec ) = 0.18585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
22.4677 2.3440 2.3440 1.7166 1.7166 1.5585 1.5585 1.4258 0.9016 0.9016
0.7601 0.7601 0.6796 0.6796 0.5397 0.5397 0.3543 0.3543 0.4664 0.3612
0.3612 0.1341 0.2918 0.2918 0.2462 0.2199 0.2305 0.2034 0.1938 0.1808
0.1646 0.1694 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.85405987
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401059.50155728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86816219
PAW double counting = 61691.27909946 -60069.83931540
entropy T*S EENTRO = 0.00296667
eigenvalues EBANDS = -2304.82655553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72447145 eV
energy without entropy = -416.72743812 energy(sigma->0) = -416.72546034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.1477437E-01 (-0.4277114E-03)
number of electron 674.0000008 magnetization 1.4092342
augmentation part 200.1229516 magnetization 1.3467039
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.477876 electrons x Angstroem
Tr[quadrupol] -14423.573850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006681 eV
added-field ion interaction -31.287438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12788E+00 rms(broyden)= 0.12788E+00
rms(prec ) = 0.15858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
22.6239 2.4560 2.4560 1.6276 1.6276 1.6189 1.6189 1.4864 0.9310 0.9310
0.7596 0.7596 0.7435 0.7435 0.5840 0.5728 0.5728 0.4672 0.3543 0.3543
0.3807 0.1341 0.3156 0.2896 0.2796 0.2450 0.2325 0.2199 0.2035 0.1938
0.1808 0.1695 0.1646 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.35810631
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401043.10196248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76367250
PAW double counting = 61692.31816709 -60070.90378554
entropy T*S EENTRO = 0.00257950
eigenvalues EBANDS = -2321.61469178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73924582 eV
energy without entropy = -416.74182532 energy(sigma->0) = -416.74010565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) :-0.6603122E-01 (-0.4755936E-03)
number of electron 674.0000008 magnetization 1.4158644
augmentation part 200.1346552 magnetization 1.3709693
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.443883 electrons x Angstroem
Tr[quadrupol] -14422.869888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005764 eV
added-field ion interaction -29.061881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10378E+00 rms(broyden)= 0.10378E+00
rms(prec ) = 0.12475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
22.6019 2.5950 2.5950 1.6726 1.6726 1.6467 1.5427 1.5427 1.0955 1.0955
0.7601 0.7601 0.8001 0.8001 0.6421 0.6421 0.5706 0.5103 0.3543 0.3543
0.3878 0.3484 0.1341 0.3030 0.2853 0.2759 0.2430 0.2199 0.2323 0.2035
0.1938 0.1808 0.1695 0.1646 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.58457991
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -401024.31932851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61444542
PAW double counting = 61695.55443225 -60074.14983604
entropy T*S EENTRO = 0.00211624
eigenvalues EBANDS = -2342.53035487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80527704 eV
energy without entropy = -416.80739328 energy(sigma->0) = -416.80598245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12238
total energy-change (2. order) :-0.1323792E+00 (-0.8992885E-03)
number of electron 674.0000008 magnetization 1.4085054
augmentation part 200.1406273 magnetization 1.3142270
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.400328 electrons x Angstroem
Tr[quadrupol] -14422.206400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004689 eV
added-field ion interaction -15.460397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79809E-01 rms(broyden)= 0.79806E-01
rms(prec ) = 0.85905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
22.6142 2.7158 2.7158 1.8847 1.7272 1.7272 1.5003 1.5003 1.1509 1.1509
0.7603 0.7603 0.8175 0.8175 0.6607 0.6607 0.5475 0.5475 0.3543 0.3543
0.4186 0.3691 0.1341 0.3112 0.2854 0.2854 0.2456 0.2323 0.2199 0.2035
0.1808 0.1938 0.2127 0.1695 0.1646 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.18713977
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400995.20998935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38362689
PAW double counting = 61702.49350257 -60081.07711734
entropy T*S EENTRO = 0.00112377
eigenvalues EBANDS = -2385.15461111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93765624 eV
energy without entropy = -416.93878001 energy(sigma->0) = -416.93803083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.9265393E-01 (-0.5574831E-03)
number of electron 674.0000008 magnetization 1.2843171
augmentation part 200.1495801 magnetization 1.1555551
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.343200 electrons x Angstroem
Tr[quadrupol] -14421.023451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003446 eV
added-field ion interaction -16.326090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62303E-01 rms(broyden)= 0.62301E-01
rms(prec ) = 0.65740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
22.7249 2.8233 2.8233 2.2369 1.7800 1.7800 1.5033 1.5033 1.1717 1.1717
0.7602 0.7602 0.8384 0.8384 0.6765 0.6765 0.5565 0.5565 0.5444 0.3543
0.3543 0.3812 0.3529 0.1341 0.3044 0.2874 0.2745 0.2443 0.2317 0.2199
0.2035 0.1938 0.1808 0.1827 0.1695 0.1646 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.32269001
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400971.00932932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21649070
PAW double counting = 61705.18394242 -60083.75096628
entropy T*S EENTRO = 0.00178858
eigenvalues EBANDS = -2408.43359485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03031017 eV
energy without entropy = -417.03209875 energy(sigma->0) = -417.03090636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.5936771E-01 (-0.4792338E-03)
number of electron 674.0000008 magnetization 1.1383135
augmentation part 200.1675512 magnetization 0.9996397
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.294976 electrons x Angstroem
Tr[quadrupol] -14420.074544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002546 eV
added-field ion interaction -14.032081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51915E-01 rms(broyden)= 0.51913E-01
rms(prec ) = 0.53919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
22.7700 3.8306 2.4467 2.4467 1.7988 1.7988 1.4980 1.4980 1.3100 0.7601
0.7601 0.9254 0.8739 0.8739 0.7179 0.7179 0.6777 0.5920 0.5920 0.3543
0.3543 0.4080 0.3665 0.1341 0.3182 0.2906 0.2906 0.2610 0.2443 0.2199
0.2319 0.2035 0.1938 0.1808 0.1695 0.1727 0.1647 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.61759842
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400947.98018020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08786167
PAW double counting = 61704.91854226 -60083.49028259
entropy T*S EENTRO = 0.00124362
eigenvalues EBANDS = -2433.68312963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08967788 eV
energy without entropy = -417.09092150 energy(sigma->0) = -417.09009242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12283
total energy-change (2. order) :-0.7307103E-01 (-0.8790345E-03)
number of electron 674.0000008 magnetization 1.1032684
augmentation part 200.1902974 magnetization 0.9549460
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.228651 electrons x Angstroem
Tr[quadrupol] -14418.754849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001529 eV
added-field ion interaction -10.194746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50008E-01 rms(broyden)= 0.50006E-01
rms(prec ) = 0.56977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
22.6511 5.2377 2.3107 2.3107 1.8264 1.8264 1.5215 1.4160 1.4160 1.1074
1.1074 0.7601 0.7601 0.7832 0.7832 0.7078 0.7078 0.5931 0.5931 0.4863
0.3543 0.3543 0.3820 0.3635 0.1341 0.3103 0.2861 0.2814 0.2473 0.2414
0.2199 0.2315 0.2035 0.1938 0.1808 0.1695 0.1705 0.1645 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.45594952
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400916.00895130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92166803
PAW double counting = 61710.70069107 -60089.33961065
entropy T*S EENTRO = 0.00143704
eigenvalues EBANDS = -2469.33260120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16274891 eV
energy without entropy = -417.16418595 energy(sigma->0) = -417.16322792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11948
total energy-change (2. order) :-0.4218164E-01 (-0.6892753E-03)
number of electron 674.0000008 magnetization 0.9158416
augmentation part 200.2046564 magnetization 0.7402963
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.168850 electrons x Angstroem
Tr[quadrupol] -14417.556176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000834 eV
added-field ion interaction -6.520853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71049E-01 rms(broyden)= 0.71048E-01
rms(prec ) = 0.89028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
22.6467 6.4712 2.1220 2.1220 1.8558 1.8558 1.9130 1.3653 1.3653 1.2169
1.2169 0.7602 0.7602 0.8535 0.8535 0.7064 0.7064 0.5860 0.5789 0.5789
0.3543 0.3543 0.4291 0.3757 0.3477 0.1341 0.3062 0.2868 0.2805 0.2453
0.2395 0.2199 0.2310 0.2035 0.1938 0.1808 0.1695 0.1706 0.1645 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.13053842
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400888.69461419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82124514
PAW double counting = 61722.41168166 -60101.15147691
entropy T*S EENTRO = 0.00087617
eigenvalues EBANDS = -2500.16184941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20493055 eV
energy without entropy = -417.20580673 energy(sigma->0) = -417.20522261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11207
total energy-change (2. order) :-0.8857697E-01 (-0.3203670E-03)
number of electron 674.0000008 magnetization 0.4216715
augmentation part 200.2116844 magnetization 0.2661808
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.126997 electrons x Angstroem
Tr[quadrupol] -14416.495443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction -9.451507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73835E-01 rms(broyden)= 0.73834E-01
rms(prec ) = 0.92268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
23.0910 7.9242 2.1891 2.1891 2.0669 1.8392 1.8392 1.4319 1.4319 1.2231
1.2231 0.9281 0.9281 0.7602 0.7602 0.7312 0.7312 0.6487 0.6487 0.5691
0.5227 0.3543 0.3543 0.3905 0.3649 0.3325 0.1341 0.3036 0.2865 0.2775
0.2452 0.2199 0.2381 0.2313 0.2035 0.1938 0.1808 0.1695 0.1705 0.1645
0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20024684
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400871.85039864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70733709
PAW double counting = 61732.11347273 -60110.94885271
entropy T*S EENTRO = 0.00062606
eigenvalues EBANDS = -2513.95460746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29350752 eV
energy without entropy = -417.29413359 energy(sigma->0) = -417.29371621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.1011593E+00 (-0.3206360E-03)
number of electron 674.0000008 magnetization -0.0072572
augmentation part 200.2187880 magnetization -0.0684622
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.106201 electrons x Angstroem
Tr[quadrupol] -14416.205457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -6.002594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56997E-01 rms(broyden)= 0.56996E-01
rms(prec ) = 0.68211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
23.5770 8.3768 2.3393 2.3393 2.0783 1.7852 1.7852 1.4868 1.4868 1.1767
1.1767 1.0291 1.0291 0.7601 0.7601 0.7544 0.7544 0.6810 0.6810 0.5649
0.5351 0.3543 0.3543 0.4390 0.3773 0.3649 0.1341 0.3087 0.2926 0.2847
0.2739 0.2450 0.2199 0.2374 0.2309 0.2035 0.1938 0.1808 0.1695 0.1706
0.1645 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.64930118
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400862.28514544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59341480
PAW double counting = 61733.61081830 -60112.50152879
entropy T*S EENTRO = 0.00040972
eigenvalues EBANDS = -2526.90060510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39466678 eV
energy without entropy = -417.39507650 energy(sigma->0) = -417.39480335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.4626332E-01 (-0.2687193E-03)
number of electron 674.0000008 magnetization -0.1625516
augmentation part 200.2203218 magnetization -0.1331447
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.112203 electrons x Angstroem
Tr[quadrupol] -14416.261103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -5.002743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40947E-01 rms(broyden)= 0.40946E-01
rms(prec ) = 0.45129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
23.7580 8.5666 2.4097 2.4097 2.2087 1.7698 1.7698 1.5055 1.5055 1.3270
1.3270 1.0876 1.0876 0.7601 0.7601 0.7772 0.7772 0.6762 0.6762 0.5792
0.5440 0.5440 0.3543 0.3543 0.3954 0.3754 0.3506 0.1341 0.3044 0.2864
0.2864 0.2639 0.2452 0.2199 0.2373 0.2310 0.2035 0.1938 0.1808 0.1695
0.1706 0.1645 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.64911410
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400861.92804540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55121953
PAW double counting = 61730.71356167 -60109.61312279
entropy T*S EENTRO = 0.00068695
eigenvalues EBANDS = -2528.25301274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44093010 eV
energy without entropy = -417.44161705 energy(sigma->0) = -417.44115909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) :-0.3781242E-01 (-0.2655229E-03)
number of electron 674.0000008 magnetization -0.1466749
augmentation part 200.2143480 magnetization -0.0830315
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.125999 electrons x Angstroem
Tr[quadrupol] -14416.368228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -4.865990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32128E-01 rms(broyden)= 0.32127E-01
rms(prec ) = 0.34081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
23.6735 8.9693 2.3099 2.2910 2.2910 1.7677 1.7677 1.6640 1.6640 1.4255
1.4255 1.1230 1.1230 0.7602 0.7602 0.7973 0.7973 0.6838 0.6838 0.5774
0.5774 0.5748 0.3543 0.3543 0.4616 0.3872 0.3512 0.3439 0.1341 0.3010
0.2895 0.2803 0.2561 0.2452 0.2199 0.2372 0.2309 0.2035 0.1938 0.1808
0.1695 0.1706 0.1645 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.78577079
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400865.21490684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53538795
PAW double counting = 61729.29723448 -60108.18131274
entropy T*S EENTRO = 0.00068575
eigenvalues EBANDS = -2525.14027047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47874252 eV
energy without entropy = -417.47942827 energy(sigma->0) = -417.47897111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) :-0.3216973E-01 (-0.1529714E-03)
number of electron 674.0000008 magnetization -0.1901140
augmentation part 200.2071882 magnetization -0.1320987
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.137500 electrons x Angstroem
Tr[quadrupol] -14416.422678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000553 eV
added-field ion interaction -4.899889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26360E-01 rms(broyden)= 0.26360E-01
rms(prec ) = 0.28299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
23.7353 6.7178 2.8438 1.8779 1.8779 2.1397 1.6033 1.6033 1.3200 1.3200
0.8784 0.8784 0.7641 0.7641 0.6675 0.6675 0.5547 0.5547 0.5435 0.3881
0.3881 0.3942 0.3668 0.3668 0.1307 0.3088 0.2939 0.2878 0.2789 0.1648
0.1648 0.1694 0.1701 0.1830 0.1943 0.2506 0.2455 0.2303 0.2371 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.75178360
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400867.57698029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51944079
PAW double counting = 61729.00792875 -60107.87001908
entropy T*S EENTRO = 0.00079720
eigenvalues EBANDS = -2522.78253179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51091225 eV
energy without entropy = -417.51170945 energy(sigma->0) = -417.51117798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11935
total energy-change (2. order) : 0.3241505E-01 (-0.2012591E-03)
number of electron 674.0000008 magnetization -0.0375734
augmentation part 200.1971652 magnetization 0.0331870
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.182162 electrons x Angstroem
Tr[quadrupol] -14417.019552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000971 eV
added-field ion interaction -6.491482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18370E-01 rms(broyden)= 0.18368E-01
rms(prec ) = 0.21484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
23.4276 7.9458 2.8698 1.8685 1.8685 1.7107 1.7107 1.8212 1.3820 1.3820
0.9139 0.9139 0.7758 0.7758 0.8210 0.8210 0.6129 0.6129 0.5283 0.5283
0.3685 0.3685 0.3923 0.1298 0.3721 0.3564 0.1648 0.1648 0.1694 0.1701
0.1828 0.1939 0.3074 0.2933 0.2877 0.2749 0.2474 0.2441 0.2369 0.2300
0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.15977304
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400882.76890806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60042932
PAW double counting = 61718.69630073 -60097.47681055
entropy T*S EENTRO = 0.00124625
eigenvalues EBANDS = -2506.12919650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47849720 eV
energy without entropy = -417.47974345 energy(sigma->0) = -417.47891261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.3846019E-01 (-0.1048500E-03)
number of electron 674.0000008 magnetization 0.0553193
augmentation part 200.1921117 magnetization 0.0842249
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.186423 electrons x Angstroem
Tr[quadrupol] -14416.578476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001017 eV
added-field ion interaction -13.317877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10222E-01 rms(broyden)= 0.10222E-01
rms(prec ) = 0.11938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
23.2614 9.5856 2.8581 1.8710 1.8710 1.8842 1.8842 1.5950 1.5950 1.3862
1.3862 0.8899 0.8899 0.7693 0.7693 0.7821 0.6302 0.6302 0.5373 0.5373
0.3733 0.3733 0.4009 0.1297 0.3789 0.3579 0.3475 0.1648 0.1648 0.1694
0.1701 0.1828 0.1940 0.3059 0.2885 0.2884 0.2743 0.2473 0.2440 0.2301
0.2370 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.33333176
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400882.54114760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56995057
PAW double counting = 61717.79538657 -60096.54866300
entropy T*S EENTRO = 0.00121102
eigenvalues EBANDS = -2499.56569527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51695739 eV
energy without entropy = -417.51816841 energy(sigma->0) = -417.51736106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11353
total energy-change (2. order) :-0.5258124E-01 (-0.9053009E-04)
number of electron 674.0000008 magnetization 0.0180840
augmentation part 200.1884210 magnetization 0.0183305
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.194295 electrons x Angstroem
Tr[quadrupol] -14416.690009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001104 eV
added-field ion interaction -9.822339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52539E-02 rms(broyden)= 0.52526E-02
rms(prec ) = 0.59821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
23.3629 10.4317 2.8060 1.8721 1.8721 1.9199 1.9199 1.9155 1.4061 1.4061
1.4055 0.9875 0.9875 0.7664 0.7664 0.8313 0.6304 0.6150 0.6150 0.5330
0.5330 0.3681 0.3681 0.3925 0.3712 0.3632 0.1312 0.3217 0.1649 0.1649
0.1694 0.1701 0.1828 0.1940 0.3055 0.2889 0.2870 0.2734 0.2182 0.2473
0.2436 0.2370 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.82878194
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400881.93272318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52028437
PAW double counting = 61716.95392085 -60095.68957516
entropy T*S EENTRO = 0.00116506
eigenvalues EBANDS = -2503.69006107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56953862 eV
energy without entropy = -417.57070368 energy(sigma->0) = -417.56992698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9799
total energy-change (2. order) :-0.2409750E-01 (-0.1593701E-04)
number of electron 674.0000008 magnetization -0.0114007
augmentation part 200.1893893 magnetization -0.0073314
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.200413 electrons x Angstroem
Tr[quadrupol] -14416.457625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001175 eV
added-field ion interaction -14.317348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61069E-02 rms(broyden)= 0.61065E-02
rms(prec ) = 0.80882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
23.4062 10.9553 2.7634 1.8731 1.8731 2.1859 1.9422 1.9422 1.4049 1.4049
1.3377 1.3377 0.8705 0.8705 0.7624 0.7624 0.7145 0.6238 0.6238 0.5336
0.5336 0.3680 0.3680 0.1310 0.4029 0.3934 0.3689 0.3534 0.1649 0.1649
0.1694 0.1701 0.1829 0.1940 0.3095 0.2989 0.2878 0.2836 0.2717 0.2182
0.2300 0.2472 0.2434 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.33370258
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400881.75453766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49317407
PAW double counting = 61716.03374228 -60094.76918181
entropy T*S EENTRO = 0.00116488
eigenvalues EBANDS = -2499.37036902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59363612 eV
energy without entropy = -417.59480101 energy(sigma->0) = -417.59402442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8737
total energy-change (2. order) :-0.1030741E-01 (-0.6955298E-05)
number of electron 674.0000008 magnetization -0.0638543
augmentation part 200.1902632 magnetization -0.0558774
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.206015 electrons x Angstroem
Tr[quadrupol] -14416.371950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001242 eV
added-field ion interaction -16.561550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57269E-02 rms(broyden)= 0.57267E-02
rms(prec ) = 0.78864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
19.8520 8.4467 1.9332 1.9332 2.2151 2.2151 1.9319 1.2818 1.2818 1.1410
1.1410 0.7711 0.7711 0.7888 0.6569 0.6569 0.6090 0.5545 0.5545 0.3901
0.3801 0.3801 0.2872 0.2872 0.3304 0.1613 0.1645 0.1701 0.1696 0.1933
0.2025 0.3034 0.2901 0.2861 0.2740 0.2610 0.2294 0.2447 0.2447 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.08943367
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400882.13232455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48137105
PAW double counting = 61715.41780022 -60094.15454797
entropy T*S EENTRO = 0.00117231
eigenvalues EBANDS = -2496.74551684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60394353 eV
energy without entropy = -417.60511585 energy(sigma->0) = -417.60433430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8101
total energy-change (2. order) :-0.9596355E-03 (-0.3589595E-05)
number of electron 674.0000008 magnetization -0.0342339
augmentation part 200.1911415 magnetization -0.0153604
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.209731 electrons x Angstroem
Tr[quadrupol] -14416.370345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction -18.111782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49489E-02 rms(broyden)= 0.49485E-02
rms(prec ) = 0.52240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
19.9167 8.9064 2.2914 2.2914 1.9302 1.9302 1.9319 1.2998 1.2998 1.1870
1.1870 0.8175 0.8175 0.8365 0.7055 0.7055 0.5742 0.5742 0.5282 0.4462
0.4462 0.3931 0.3583 0.3583 0.1413 0.3295 0.1646 0.1669 0.1702 0.1702
0.1956 0.2034 0.3055 0.2887 0.2812 0.2740 0.2613 0.2294 0.2370 0.2436
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.53915689
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400883.29671938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48069001
PAW double counting = 61714.76330215 -60093.49923020
entropy T*S EENTRO = 0.00120873
eigenvalues EBANDS = -2494.03197994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60490317 eV
energy without entropy = -417.60611190 energy(sigma->0) = -417.60530608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7364
total energy-change (2. order) :-0.1903221E-02 (-0.2532840E-05)
number of electron 674.0000008 magnetization -0.0208025
augmentation part 200.1901821 magnetization -0.0088880
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.213943 electrons x Angstroem
Tr[quadrupol] -14416.426230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001339 eV
added-field ion interaction -17.837193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26395E-02 rms(broyden)= 0.26392E-02
rms(prec ) = 0.27983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
19.9521 9.6499 2.4301 2.4301 1.9344 1.9344 1.9300 1.5012 1.2856 1.2856
1.1859 1.1859 0.7679 0.7679 0.7895 0.6851 0.5731 0.5731 0.5380 0.5126
0.5126 0.3985 0.3985 0.3604 0.1385 0.3357 0.3226 0.1646 0.1668 0.1702
0.1702 0.1956 0.2024 0.3055 0.2881 0.2791 0.2735 0.2592 0.2294 0.2370
0.2436 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.81369361
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400884.34440022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48269325
PAW double counting = 61714.94415119 -60093.67911165
entropy T*S EENTRO = 0.00120989
eigenvalues EBANDS = -2493.26371104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60680639 eV
energy without entropy = -417.60801628 energy(sigma->0) = -417.60720969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7516
total energy-change (2. order) :-0.1949726E-02 (-0.2852779E-05)
number of electron 674.0000008 magnetization -0.0153121
augmentation part 200.1897198 magnetization -0.0075085
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.219225 electrons x Angstroem
Tr[quadrupol] -14416.520177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001406 eV
added-field ion interaction -16.969419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19842E-02 rms(broyden)= 0.19838E-02
rms(prec ) = 0.23566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
19.9144 10.0367 3.0137 1.9392 1.9392 2.2228 2.0770 1.8159 1.2095 1.2095
1.1743 1.1743 0.7608 0.7608 0.8097 0.6881 0.6881 0.5812 0.5812 0.5355
0.5355 0.4101 0.4101 0.3855 0.1406 0.3528 0.3328 0.1646 0.1673 0.1702
0.1702 0.1957 0.2023 0.3208 0.3055 0.2882 0.2767 0.2728 0.2586 0.2293
0.2370 0.2470 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.68140060
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400885.51059441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48423554
PAW double counting = 61714.88084859 -60093.61469600
entropy T*S EENTRO = 0.00121602
eigenvalues EBANDS = -2492.96983502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60875612 eV
energy without entropy = -417.60997213 energy(sigma->0) = -417.60916146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6708
total energy-change (2. order) :-0.8013038E-03 (-0.1125741E-05)
number of electron 674.0000008 magnetization -0.0063971
augmentation part 200.1895326 magnetization -0.0005296
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.222031 electrons x Angstroem
Tr[quadrupol] -14416.613885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001442 eV
added-field ion interaction -15.861710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13431E-02 rms(broyden)= 0.13427E-02
rms(prec ) = 0.14316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
19.9246 10.4637 3.2963 1.9388 1.9388 2.1758 2.1758 1.7818 1.2164 1.2164
1.1580 1.1580 0.7730 0.7730 0.9090 0.8864 0.7220 0.5893 0.5893 0.5309
0.5309 0.4410 0.4410 0.1267 0.3889 0.3524 0.3524 0.3331 0.1646 0.1660
0.1699 0.1699 0.1954 0.2020 0.3059 0.2994 0.2885 0.2758 0.2728 0.2294
0.2370 0.2530 0.2437 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.78907293
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400886.31819743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48517706
PAW double counting = 61714.73767065 -60093.47001428
entropy T*S EENTRO = 0.00121992
eigenvalues EBANDS = -2493.27315483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60955742 eV
energy without entropy = -417.61077734 energy(sigma->0) = -417.60996406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6546
total energy-change (2. order) :-0.4385384E-03 (-0.7259965E-06)
number of electron 674.0000008 magnetization -0.0019801
augmentation part 200.1892734 magnetization 0.0014095
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.224159 electrons x Angstroem
Tr[quadrupol] -14416.670179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001470 eV
added-field ion interaction -15.344894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92164E-03 rms(broyden)= 0.92106E-03
rms(prec ) = 0.10539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
12.0014 8.9490 2.9868 2.3437 1.9281 1.9281 1.3910 1.3910 1.4149 1.2484
1.0406 0.9264 0.9264 0.7154 0.7154 0.7267 0.5851 0.5518 0.5518 0.5438
0.1036 0.3928 0.3774 0.3693 0.3418 0.1980 0.1647 0.1653 0.1696 0.1696
0.3241 0.3052 0.2903 0.2293 0.2371 0.2448 0.2477 0.2531 0.2775 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.30586147
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400886.97576923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48612100
PAW double counting = 61714.63747143 -60093.36785750
entropy T*S EENTRO = 0.00122407
eigenvalues EBANDS = -2493.13571578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60999596 eV
energy without entropy = -417.61122003 energy(sigma->0) = -417.61040398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5734
total energy-change (2. order) :-0.2516916E-03 (-0.3817781E-06)
number of electron 674.0000008 magnetization -0.0003478
augmentation part 200.1891733 magnetization 0.0016027
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.224999 electrons x Angstroem
Tr[quadrupol] -14416.711739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001481 eV
added-field ion interaction -14.731130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59384E-03 rms(broyden)= 0.59303E-03
rms(prec ) = 0.69509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
12.1061 9.0638 3.1996 2.3897 1.9065 1.9065 1.4048 1.4048 1.7024 1.2224
1.0397 0.9002 0.9002 0.8544 0.7144 0.7144 0.5760 0.5760 0.5845 0.5443
0.4386 0.1134 0.4002 0.3696 0.3582 0.3408 0.1646 0.1658 0.1696 0.1696
0.1985 0.3168 0.3042 0.2882 0.2295 0.2371 0.2447 0.2472 0.2529 0.2692
0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.91961433
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400887.23482578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48652792
PAW double counting = 61714.66192458 -60093.39159973
entropy T*S EENTRO = 0.00122057
eigenvalues EBANDS = -2493.49177811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61024765 eV
energy without entropy = -417.61146823 energy(sigma->0) = -417.61065451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) :-0.2871718E-03 (-0.3129851E-06)
number of electron 674.0000008 magnetization -0.0009421
augmentation part 200.1891577 magnetization 0.0003930
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.226078 electrons x Angstroem
Tr[quadrupol] -14416.722442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001495 eV
added-field ion interaction -14.801751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50577E-03 rms(broyden)= 0.50484E-03
rms(prec ) = 0.60710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
12.3551 9.0425 3.3244 2.5274 1.3779 1.3779 1.9917 1.8004 1.6806 1.6806
1.0851 0.9396 0.9396 0.8803 0.7573 0.7573 0.6144 0.5443 0.5443 0.6009
0.5430 0.1177 0.3988 0.3709 0.3581 0.3440 0.1646 0.1658 0.1697 0.1697
0.1964 0.3164 0.3069 0.2901 0.2280 0.2753 0.2731 0.2692 0.2371 0.2447
0.2406 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.84897919
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400887.54605454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48681940
PAW double counting = 61714.66510665 -60093.39477405
entropy T*S EENTRO = 0.00122306
eigenvalues EBANDS = -2493.11050309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61053482 eV
energy without entropy = -417.61175789 energy(sigma->0) = -417.61094251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4133
total energy-change (2. order) :-0.2111653E-03 (-0.1667354E-06)
number of electron 674.0000008 magnetization -0.0008477
augmentation part 200.1892456 magnetization 0.0002369
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.226757 electrons x Angstroem
Tr[quadrupol] -14416.696174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001504 eV
added-field ion interaction -15.522747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35531E-03 rms(broyden)= 0.35400E-03
rms(prec ) = 0.41577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
12.4378 9.1050 3.4254 2.5034 1.3805 1.3805 1.9716 1.8363 1.8363 1.7070
1.0974 0.9465 0.9465 0.8122 0.8122 0.7515 0.7515 0.5626 0.5626 0.5988
0.5429 0.4367 0.3958 0.1330 0.3709 0.3536 0.3438 0.1646 0.1662 0.1697
0.1697 0.1965 0.3168 0.3056 0.2892 0.2249 0.2742 0.2742 0.2347 0.2371
0.2448 0.2564 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.12797421
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400887.74071322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48684291
PAW double counting = 61714.65902697 -60093.38890222
entropy T*S EENTRO = 0.00122375
eigenvalues EBANDS = -2492.19486694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61074599 eV
energy without entropy = -417.61196974 energy(sigma->0) = -417.61115390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.7660787E-04 (-0.7418092E-07)
number of electron 674.0000008 magnetization -0.0027683
augmentation part 200.1892523 magnetization -0.0018872
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.227190 electrons x Angstroem
Tr[quadrupol] -14416.666760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001510 eV
added-field ion interaction -16.230242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29132E-03 rms(broyden)= 0.28974E-03
rms(prec ) = 0.35036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
12.6402 9.4091 3.5931 2.4441 2.4441 1.9499 1.8909 1.3945 1.3945 1.4398
1.4398 1.0605 0.9125 0.9125 0.8670 0.7358 0.7358 0.6218 0.5517 0.5517
0.5962 0.5436 0.4009 0.1352 0.3854 0.3712 0.3493 0.3448 0.1646 0.1661
0.1696 0.1696 0.1962 0.2084 0.3173 0.3046 0.2894 0.2741 0.2687 0.2312
0.2370 0.2560 0.2515 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.42047311
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400887.87260048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48699995
PAW double counting = 61714.63363531 -60093.36332137
entropy T*S EENTRO = 0.00122397
eigenvalues EBANDS = -2491.35590166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61082260 eV
energy without entropy = -417.61204657 energy(sigma->0) = -417.61123059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3815
total energy-change (2. order) :-0.1104737E-03 (-0.1026696E-06)
number of electron 674.0000008 magnetization -0.0010094
augmentation part 200.1892676 magnetization 0.0001106
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.227798 electrons x Angstroem
Tr[quadrupol] -14416.640917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001518 eV
added-field ion interaction -16.953345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24596E-03 rms(broyden)= 0.24407E-03
rms(prec ) = 0.26739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
11.8001 4.4465 4.4465 2.4892 2.4892 1.8186 1.4464 1.4464 1.5564 1.0714
1.0714 0.9825 0.8802 0.8136 0.8136 0.6132 0.6132 0.6415 0.6415 0.0893
0.4824 0.4610 0.3891 0.1779 0.1690 0.1651 0.1651 0.3678 0.3396 0.3396
0.2007 0.3173 0.3081 0.2291 0.2805 0.2375 0.2701 0.2670 0.2464 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.69736193
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400888.09686819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48722437
PAW double counting = 61714.58775208 -60093.31718610
entropy T*S EENTRO = 0.00122613
eigenvalues EBANDS = -2490.40911185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61093307 eV
energy without entropy = -417.61215920 energy(sigma->0) = -417.61134178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.7497682E-04 (-0.8097262E-07)
number of electron 674.0000008 magnetization -0.0011030
augmentation part 200.1892037 magnetization -0.0005240
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.228278 electrons x Angstroem
Tr[quadrupol] -14416.611314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001525 eV
added-field ion interaction -17.670196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21064E-03 rms(broyden)= 0.20845E-03
rms(prec ) = 0.25810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
11.8112 4.8718 4.8718 2.7130 2.3353 1.7996 1.7996 1.4622 1.4622 1.0479
1.0479 1.0049 0.9276 0.8346 0.8346 0.6172 0.6172 0.6857 0.6548 0.5422
0.4981 0.0939 0.1781 0.1690 0.1651 0.1651 0.3896 0.1988 0.3728 0.3705
0.3390 0.3390 0.3170 0.3072 0.2272 0.2374 0.2786 0.2700 0.2675 0.2458
0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.98050537
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400888.25647963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48753951
PAW double counting = 61714.61425610 -60093.34375635
entropy T*S EENTRO = 0.00122285
eigenvalues EBANDS = -2489.53296447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61100805 eV
energy without entropy = -417.61223090 energy(sigma->0) = -417.61141566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3391
total energy-change (2. order) :-0.4082252E-04 (-0.5321852E-07)
number of electron 674.0000008 magnetization -0.0005305
augmentation part 200.1892045 magnetization -0.0000299
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.227520 electrons x Angstroem
Tr[quadrupol] -14417.062462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001514 eV
added-field ion interaction -8.786646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74629E-03 rms(broyden)= 0.74562E-03
rms(prec ) = 0.10915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
11.8630 5.0950 5.0950 2.8067 2.3407 1.7400 1.7400 1.8315 1.8315 1.2649
1.0396 1.0396 1.0012 0.8687 0.7716 0.6212 0.6212 0.6415 0.6415 0.0486
0.5920 0.5065 0.5065 0.1778 0.1690 0.1646 0.1646 0.3845 0.1980 0.3674
0.3582 0.3383 0.3383 0.3139 0.3079 0.2272 0.2785 0.2700 0.2678 0.2374
0.2456 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.86406517
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400888.33727191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48765312
PAW double counting = 61714.61284230 -60093.34238659
entropy T*S EENTRO = 0.00122976
eigenvalues EBANDS = -2498.33584928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61104887 eV
energy without entropy = -417.61227862 energy(sigma->0) = -417.61145879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1330047E-04 (-0.6398684E-08)
number of electron 674.0000008 magnetization 0.0006726
augmentation part 200.1891912 magnetization 0.0010450
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.227375 electrons x Angstroem
Tr[quadrupol] -14417.303565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001512 eV
added-field ion interaction -4.032247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57580E-03 rms(broyden)= 0.57500E-03
rms(prec ) = 0.85053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
11.7958 5.7084 5.7084 2.8552 2.3548 1.9560 1.8527 1.6331 1.6331 1.5620
1.0567 1.0567 1.0112 0.8976 0.6905 0.6905 0.7445 0.6464 0.6464 0.0487
0.6141 0.5210 0.5210 0.1778 0.1690 0.1646 0.1646 0.3947 0.3838 0.3631
0.3631 0.1973 0.3411 0.3138 0.3138 0.3001 0.2197 0.2777 0.2702 0.2678
0.2372 0.2452 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61846604
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400888.33359989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48762662
PAW double counting = 61714.61421640 -60093.34381407
entropy T*S EENTRO = 0.00122793
eigenvalues EBANDS = -2503.09385376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61106217 eV
energy without entropy = -417.61229010 energy(sigma->0) = -417.61147148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2469
total energy-change (2. order) :-0.8715615E-05 (-0.7095922E-08)
number of electron 674.0000008 magnetization 0.0006726
augmentation part 200.1891912 magnetization 0.0010450
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.227737 electrons x Angstroem
Tr[quadrupol] -14417.373539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001517 eV
added-field ion interaction -2.679712 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97099575
Ewald energy TEWEN = 350946.48803525
-Hartree energ DENC = -400888.35527907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48766997
PAW double counting = 61714.61675132 -60093.34637405
entropy T*S EENTRO = 0.00122558
eigenvalues EBANDS = -2504.42472895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61107088 eV
energy without entropy = -417.61229646 energy(sigma->0) = -417.61147941
--------------------------------------------------------------------------------------------------------
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 -73.7873 2 -73.7851 3 -73.7918 4 -73.7781 5 -73.7862
6 -73.7636 7 -73.7831 8 -73.7816 9 -73.7729 10 -73.7807
11 -73.7831 12 -73.7855 13 -73.7701 14 -73.7800 15 -73.7813
16 -73.7655 17 -74.3073 18 -74.2998 19 -74.3105 20 -74.2999
21 -74.3025 22 -74.3028 23 -74.2975 24 -74.2826 25 -74.3059
26 -74.3111 27 -74.2982 28 -74.2901 29 -74.3159 30 -74.3111
31 -74.2801 32 -74.3142 33 -74.3191 34 -74.2924 35 -74.3333
36 -74.3089 37 -74.2984 38 -74.3078 39 -74.3042 40 -74.3057
41 -74.3039 42 -74.3207 43 -74.3132 44 -74.3004 45 -74.2969
46 -74.3075 47 -74.3104 48 -74.2974 49 -73.9267 50 -73.7665
51 -73.9944 52 -73.7801 53 -73.7930 54 -73.8085 55 -73.7940
56 -73.8182 57 -73.7767 58 -73.7900 59 -73.8039 60 -73.8053
61 -73.8234 62 -73.7806 63 -73.8271 64 -73.8191 65 -41.1990
66 -40.6982 67 -39.6997 68 -40.3265 69 -77.7149 70 -76.7336
71 -76.7210 72 -76.4972 73 -95.0046
E-fermi : -0.1365 XC(G=0): -5.1528 alpha+bet : -5.3878
Fermi energy: -0.1365243931
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5483 1.00000
2 -22.2057 1.00000
3 -21.1182 1.00000
4 -20.9104 1.00000
5 -10.7239 1.00000
6 -9.7421 1.00000
7 -9.7070 1.00000
8 -9.2934 1.00000
9 -8.3796 1.00000
10 -7.9114 1.00000
11 -7.9023 1.00000
12 -7.8996 1.00000
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14 -7.8952 1.00000
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24 -6.8248 1.00000
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31 -6.7837 1.00000
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231 -2.3099 1.00000
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234 -2.2484 1.00000
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239 -2.1593 1.00000
240 -2.1518 1.00000
241 -2.1512 1.00000
242 -2.1369 1.00000
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244 -2.0732 1.00000
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254 -1.7595 1.00000
255 -1.7242 1.00000
256 -1.7133 1.00000
257 -1.7083 1.00000
258 -1.6931 1.00000
259 -1.6881 1.00000
260 -1.6859 1.00000
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262 -1.6765 1.00000
263 -1.6552 1.00000
264 -1.6533 1.00000
265 -1.6504 1.00000
266 -1.6469 1.00000
267 -1.6442 1.00000
268 -1.6387 1.00000
269 -1.4885 1.00000
270 -1.4848 1.00000
271 -1.4824 1.00000
272 -1.4702 1.00000
273 -1.4618 1.00000
274 -1.4580 1.00000
275 -1.4285 1.00000
276 -1.4235 1.00000
277 -1.4130 1.00000
278 -1.4084 1.00000
279 -1.3962 1.00000
280 -1.3771 1.00000
281 -1.3604 1.00000
282 -1.3573 1.00000
283 -1.3546 1.00000
284 -1.3475 1.00000
285 -1.3284 1.00000
286 -1.3212 1.00000
287 -1.3072 1.00000
288 -1.2102 1.00000
289 -1.2058 1.00000
290 -1.1949 1.00000
291 -1.1915 1.00000
292 -1.1897 1.00000
293 -1.1848 1.00000
294 -1.1754 1.00000
295 -1.0917 1.00000
296 -1.0851 1.00000
297 -1.0800 1.00000
298 -0.9074 1.00000
299 -0.9007 1.00000
300 -0.8616 1.00000
301 -0.6956 1.00000
302 -0.6879 1.00000
303 -0.6762 1.00000
304 -0.6705 1.00000
305 -0.6672 1.00000
306 -0.6652 1.00000
307 -0.6139 1.00000
308 -0.6100 1.00000
309 -0.5725 1.00000
310 -0.4828 1.00000
311 -0.4748 1.00000
312 -0.4714 1.00000
313 -0.4661 1.00000
314 -0.4442 1.00000
315 -0.4094 1.00000
316 -0.3608 1.00000
317 -0.3489 1.00000
318 -0.3051 1.00001
319 -0.2729 1.00039
320 -0.2697 1.00054
321 -0.2657 1.00079
322 -0.1648 0.90416
323 -0.1573 0.81994
324 -0.1124 0.14005
325 -0.1098 0.11171
326 -0.1002 0.03117
327 -0.0974 0.01479
328 -0.0963 0.00875
329 -0.0931 -0.00537
330 -0.0909 -0.01338
331 -0.0889 -0.01935
332 -0.0868 -0.02448
333 -0.0862 -0.02571
334 -0.0796 -0.03415
335 -0.0652 -0.03080
336 -0.0375 -0.00852
337 -0.0359 -0.00766
338 -0.0334 -0.00648
339 0.0998 -0.00000
340 0.1177 -0.00000
341 0.1235 -0.00000
342 0.1281 -0.00000
343 0.1429 -0.00000
344 0.1455 -0.00000
345 0.1459 -0.00000
346 0.1545 -0.00000
347 0.1596 -0.00000
348 0.1628 -0.00000
349 0.1642 -0.00000
350 0.1682 -0.00000
351 0.1712 -0.00000
352 0.1960 -0.00000
353 0.2776 -0.00000
354 0.4307 -0.00000
355 0.4373 -0.00000
356 0.4452 -0.00000
357 0.4786 -0.00000
358 0.4791 -0.00000
359 0.4800 -0.00000
360 0.5486 -0.00000
361 0.7888 -0.00000
362 0.8039 -0.00000
363 0.8156 -0.00000
364 0.8618 -0.00000
365 1.9256 0.00000
366 1.9280 0.00000
367 1.9307 0.00000
368 1.9319 0.00000
369 1.9323 0.00000
370 1.9335 0.00000
371 2.1842 0.00000
372 2.1986 0.00000
373 2.2233 0.00000
374 2.2353 0.00000
375 2.2449 0.00000
376 2.2595 0.00000
377 2.2645 0.00000
378 2.2729 0.00000
379 2.4005 0.00000
380 2.4515 0.00000
381 2.4572 0.00000
382 2.4628 0.00000
383 2.4671 0.00000
384 2.4796 0.00000
385 2.5147 0.00000
386 2.5961 0.00000
387 2.6038 0.00000
388 2.6243 0.00000
389 2.9359 0.00000
390 2.9397 0.00000
391 2.9528 0.00000
392 3.5351 0.00000
393 3.5595 0.00000
394 3.5674 0.00000
395 3.5782 0.00000
396 3.6135 0.00000
397 3.6619 0.00000
398 4.1995 0.00000
399 4.3770 0.00000
400 4.4104 0.00000
401 4.5271 0.00000
402 4.5480 0.00000
403 4.6291 0.00000
404 4.7366 0.00000
405 5.0191 0.00000
406 5.1750 0.00000
407 5.2059 0.00000
408 5.3255 0.00000
409 5.3945 0.00000
410 5.4108 0.00000
411 5.4395 0.00000
412 5.4656 0.00000
413 5.5053 0.00000
414 5.5414 0.00000
415 5.7157 0.00000
416 5.8150 0.00000
417 5.8789 0.00000
418 5.9255 0.00000
419 5.9320 0.00000
420 5.9571 0.00000
421 6.0281 0.00000
422 6.0802 0.00000
423 6.1004 0.00000
424 6.2738 0.00000
425 6.2998 0.00000
426 6.3953 0.00000
427 6.4328 0.00000
428 6.4512 0.00000
429 6.5171 0.00000
430 6.5378 0.00000
431 6.6036 0.00000
432 6.7384 0.00000
433 6.7722 0.00000
434 6.7919 0.00000
435 6.8239 0.00000
436 6.8631 0.00000
437 6.9190 0.00000
438 7.0571 0.00000
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440 7.1872 0.00000
441 7.2109 0.00000
442 7.2367 0.00000
443 7.2454 0.00000
444 7.2689 0.00000
445 7.2887 0.00000
446 7.3212 0.00000
447 7.3882 0.00000
448 7.4467 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5482 1.00000
2 -22.2056 1.00000
3 -21.1180 1.00000
4 -20.9103 1.00000
5 -10.7239 1.00000
6 -9.7102 1.00000
7 -9.4953 1.00000
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10 -8.2081 1.00000
11 -8.2029 1.00000
12 -8.1396 1.00000
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14 -7.3997 1.00000
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17 -7.1850 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.66033
E6 (eV) : -19.9061
E8 (eV) : -17.7543
% 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 386624.08407385803.98059************ -267.78028 127.33962 180.01293
Hartree396843.04348396193.23908************ -143.19930 106.19029 186.47380
E(xc) -2990.33183 -2991.03887 -3010.32557 -0.49957 0.09368 -0.11051
Local ************************801436.80129 389.09674 -227.94535 -366.70629
n-local 307.86440 307.62085 242.65902 -0.02410 -0.66146 -0.89162
augment 3335.70598 3336.67035 3451.66519 0.88171 -0.82286 -0.08762
Kinetic 9846.99562 9853.20717 10182.10685 20.90998 -4.29333 1.16809
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62764 -39.56067 -26.61166 0.00956 -0.01003 -0.03663
-------------------------------------------------------------------------------------
Total -65.41018 -67.78470 0.24858 -0.60526 -0.10944 -0.17784
in kB -33.88620 -35.11634 0.12878 -0.31356 -0.05670 -0.09213
external pressure = -22.96 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.643E+01 -.418E+01 -.773E+03 -.644E+01 0.416E+01 0.772E+03 0.480E-02 0.153E-01 0.370E+00 -.192E-02 0.262E-03 0.363E-02
-.521E+00 0.158E+02 -.771E+03 0.569E+00 -.157E+02 0.771E+03 -.555E-01 -.133E-01 0.425E+00 0.425E-03 -.101E-02 0.422E-02
-.136E+01 -.202E+01 -.782E+03 0.138E+01 0.203E+01 0.781E+03 -.945E-02 -.114E-01 0.410E+00 -.871E-03 -.132E-02 0.354E-02
0.490E+01 0.107E+02 -.776E+03 -.491E+01 -.107E+02 0.776E+03 0.845E-02 0.218E-01 0.386E+00 -.678E-03 -.169E-02 0.429E-02
0.689E+01 -.681E+01 -.772E+03 -.686E+01 0.683E+01 0.772E+03 -.346E-01 -.107E-01 0.440E+00 -.613E-03 0.143E-03 0.404E-02
-.141E+02 -.821E+01 -.768E+03 0.141E+02 0.819E+01 0.768E+03 0.220E-01 0.980E-02 0.383E+00 0.689E-03 0.574E-03 0.260E-02
-.162E+02 0.129E+02 -.745E+03 0.162E+02 -.129E+02 0.744E+03 0.200E-01 0.448E-01 0.379E+00 0.176E-02 0.608E-03 0.335E-02
-.732E+01 -.144E+02 -.737E+03 0.734E+01 0.144E+02 0.737E+03 -.279E-02 0.383E-03 0.244E+00 0.181E-02 0.103E-02 0.295E-02
-.665E+01 0.526E+01 -.772E+03 0.667E+01 -.531E+01 0.772E+03 0.200E-02 0.430E-01 0.471E+00 -.443E-03 0.571E-03 0.367E-02
-.710E+01 -.123E+02 -.775E+03 0.708E+01 0.123E+02 0.774E+03 0.122E-01 0.144E-01 0.421E+00 0.838E-03 -.515E-03 0.310E-02
0.428E-01 -.745E+00 -.779E+03 -.801E-01 0.766E+00 0.779E+03 0.540E-01 -.620E-02 0.437E+00 -.482E-03 -.281E-03 0.408E-02
0.141E+01 -.181E+02 -.762E+03 -.146E+01 0.181E+02 0.761E+03 0.485E-01 -.113E-01 0.465E+00 0.650E-03 0.904E-03 0.363E-02
-.461E+01 0.433E+01 -.781E+03 0.462E+01 -.432E+01 0.781E+03 0.718E-02 -.208E-03 0.349E+00 0.738E-03 0.316E-03 0.407E-02
-.256E+02 0.370E+02 -.239E+04 0.259E+02 -.373E+02 0.239E+04 -.335E+00 0.326E+00 0.226E+01 0.753E-03 -.656E-04 0.225E-02
0.172E+02 0.785E+02 -.258E+04 -.171E+02 -.788E+02 0.258E+04 -.111E+00 0.298E+00 0.994E+00 -.105E-03 -.861E-03 0.248E-02
0.769E+02 0.483E+02 -.247E+04 -.773E+02 -.487E+02 0.247E+04 0.316E+00 0.385E+00 0.252E+01 -.822E-03 -.157E-03 0.253E-02
-.293E+02 0.631E+02 -.259E+04 0.294E+02 -.632E+02 0.259E+04 -.352E-01 0.553E-01 0.649E+00 0.729E-03 -.372E-03 0.200E-02
0.170E+02 -.908E+02 -.250E+04 -.168E+02 0.914E+02 0.250E+04 -.238E+00 -.561E+00 0.922E+00 0.518E-04 0.824E-03 0.223E-02
0.727E+01 -.248E+02 -.263E+04 -.729E+01 0.249E+02 0.263E+04 0.261E-01 -.536E-02 0.896E+00 -.647E-04 0.461E-03 0.185E-02
0.501E+02 -.453E+02 -.258E+04 -.503E+02 0.455E+02 0.258E+04 0.164E+00 -.224E+00 0.829E+00 -.939E-03 0.348E-03 0.217E-02
0.487E+01 0.101E+02 -.263E+04 -.487E+01 -.101E+02 0.263E+04 -.751E-02 0.338E-01 0.965E+00 -.253E-03 -.553E-03 0.187E-02
0.260E+02 0.326E+02 -.262E+04 -.261E+02 -.329E+02 0.262E+04 0.131E+00 0.290E+00 0.114E+01 -.633E-03 -.298E-03 0.197E-02
0.248E+02 0.119E+02 -.261E+04 -.251E+02 -.119E+02 0.261E+04 0.289E+00 0.288E-01 0.112E+01 -.763E-03 0.243E-04 0.169E-02
-.148E+02 0.176E+02 -.263E+04 0.148E+02 -.176E+02 0.263E+04 0.279E-01 0.123E-02 0.965E+00 0.127E-04 0.189E-03 0.148E-02
-.680E+02 0.157E+02 -.256E+04 0.681E+02 -.157E+02 0.256E+04 -.959E-01 -.278E-01 0.678E+00 0.876E-03 0.145E-03 0.126E-02
-.838E+01 -.744E+01 -.263E+04 0.837E+01 0.739E+01 0.263E+04 0.149E-01 0.628E-01 0.987E+00 0.136E-03 -.625E-03 0.140E-02
-.515E+02 -.718E+02 -.256E+04 0.516E+02 0.717E+02 0.256E+04 -.304E-01 0.663E-01 0.254E+00 0.105E-02 0.517E-03 0.121E-02
-.389E+01 -.434E+02 -.262E+04 0.393E+01 0.433E+02 0.262E+04 -.304E-01 0.850E-01 0.950E+00 0.186E-03 0.376E-03 0.149E-02
-.194E+02 -.249E+02 -.262E+04 0.193E+02 0.248E+02 0.262E+04 0.872E-01 0.307E-01 0.979E+00 -.146E-03 0.780E-04 0.112E-02
-.593E+02 0.825E+02 -.289E+03 0.644E+02 -.892E+02 0.289E+03 -.517E+01 0.647E+01 -.163E-01 0.219E-04 -.158E-04 -.115E-03
-.557E+02 -.717E+02 -.275E+03 0.594E+02 0.771E+02 0.274E+03 -.426E+01 -.580E+01 0.182E+01 0.269E-04 0.135E-04 -.910E-04
-.347E+02 0.102E+02 -.312E+03 0.415E+02 -.109E+02 0.313E+03 -.719E+01 0.760E+00 -.117E+01 -.513E-04 0.164E-05 -.863E-04
0.386E+02 -.882E+02 -.319E+03 -.407E+02 0.962E+02 0.320E+03 0.201E+01 -.794E+01 -.974E+00 -.342E-04 -.184E-04 -.895E-04
-.972E-03 0.302E+02 -.173E+04 -.382E+02 -.277E+02 0.174E+04 0.391E+02 -.217E+01 -.758E+01 -.747E-05 -.205E-04 -.647E-03
0.163E+03 0.438E+02 -.186E+04 -.188E+03 -.773E+02 0.186E+04 0.253E+02 0.332E+02 0.155E+01 -.271E-03 -.922E-05 -.574E-03
-.322E+03 0.262E+02 -.147E+04 0.372E+03 -.239E+02 0.146E+04 -.493E+02 -.268E+01 0.109E+02 0.100E-03 0.229E-04 -.539E-03
0.149E+03 -.250E+03 -.149E+04 -.173E+03 0.291E+03 0.149E+04 0.242E+02 -.424E+02 -.437E+00 -.985E-04 0.115E-03 -.473E-03
0.909E+02 0.222E+03 -.156E+04 -.934E+02 -.227E+03 0.156E+04 0.167E+01 0.674E+01 -.196E+01 -.320E-05 0.677E-04 -.458E-03
-----------------------------------------------------------------------------------------------
-.265E+02 0.132E+02 -.173E+01 0.441E-12 -.142E-12 -.387E-11 0.265E+02 -.132E+02 0.157E+01 -.265E-03 0.184E-03 0.160E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05199 6.38774 29.05022 -0.002251 -0.000649 0.012221
9.66718 8.78575 29.04844 -0.001439 0.001106 0.005391
8.28228 6.38768 29.05136 0.001674 0.003865 0.015673
6.89552 8.78767 29.04597 -0.000625 -0.000232 0.006501
12.43894 3.98516 0.00067 0.003990 0.000752 0.024028
11.05256 1.58604 29.04782 0.002123 0.004830 0.022184
9.66751 3.98559 29.04701 0.001375 0.000833 0.012361
2.73734 1.58695 0.00010 0.005304 0.006222 0.026407
15.21038 8.78855 29.04884 -0.001091 0.000243 0.004867
13.82382 6.38763 29.05175 -0.004305 -0.004163 0.015710
12.43877 8.78709 29.04768 0.000221 -0.000239 0.008914
5.51009 6.38755 0.00020 0.001241 0.001443 0.012280
8.28263 1.58492 29.04821 0.000947 0.001700 0.017399
6.89613 3.98597 29.05235 -0.003064 0.000519 0.006676
5.50976 1.58496 29.05236 -0.007954 -0.000624 0.021031
4.12314 3.98602 29.05021 -0.004862 -0.001470 0.026887
12.43864 7.18329 2.29500 -0.001390 0.000588 -0.040854
11.05501 4.78499 2.29350 -0.004780 -0.000765 -0.033245
9.66758 7.18495 2.30014 0.004342 -0.001516 -0.041156
13.82920 4.78199 2.30526 -0.007567 -0.000997 -0.035907
11.05158 9.58570 2.29455 0.004512 -0.002250 -0.038951
4.12408 2.38974 2.30631 0.008295 -0.007577 -0.013622
8.28364 9.58754 2.29151 0.003252 -0.003179 -0.037400
12.45023 2.39035 2.30562 -0.003716 -0.008773 -0.034852
8.28114 4.78573 2.29423 0.010224 -0.010813 -0.050439
6.89670 7.18510 2.29586 0.005329 0.001474 -0.051613
5.50704 4.78320 2.30056 0.011746 0.000180 -0.066641
15.21058 7.18017 2.29420 -0.005553 0.015746 -0.060983
9.66946 2.38455 2.29530 0.001970 0.005178 -0.032578
13.82512 9.58709 2.29470 -0.004221 0.002775 -0.041861
6.88948 2.38752 2.29635 0.012089 -0.013717 -0.048591
16.59852 9.58757 2.29251 0.006443 0.015304 -0.051758
5.50328 3.18262 4.56256 -0.016553 0.006350 -0.006076
4.12637 5.58154 4.55807 0.004970 -0.008392 0.001518
2.75676 3.18816 4.58860 -0.004732 0.006229 0.017593
12.43717 5.57912 4.55159 -0.006083 0.001734 -0.012967
6.89978 0.78198 4.54945 -0.007640 0.001341 -0.013046
11.05631 7.98154 4.54981 0.003021 0.000180 -0.016534
4.12416 0.77632 4.55202 -0.004587 -0.004313 -0.001953
13.82847 7.98470 4.54393 0.000096 0.011605 -0.030077
9.66752 5.57680 4.55454 0.004506 -0.004295 -0.016494
8.28545 3.17478 4.54196 0.013003 -0.012927 -0.047749
6.90136 5.58357 4.54725 0.015900 0.028660 -0.067061
11.05763 3.17771 4.54790 0.016199 -0.005322 -0.013103
8.28029 7.98159 4.55057 0.000551 0.009101 -0.020904
1.35274 0.78249 4.54747 0.016061 0.014313 -0.006127
5.50821 7.98759 4.54067 -0.000156 0.032578 -0.055584
9.66951 0.78102 4.55378 0.011013 0.008439 -0.022511
6.91428 3.96840 6.79123 -0.017748 0.007043 -0.010030
5.51542 1.55677 6.84125 -0.024303 -0.005848 0.036830
4.12228 3.98951 6.89795 -0.059826 0.018964 0.130081
8.28792 1.56863 6.85578 0.004800 -0.017198 0.028999
5.52712 6.40343 6.81780 -0.030851 0.030259 -0.000497
15.21247 8.77848 6.84685 0.000664 0.019015 0.032010
13.81278 6.39129 6.82899 -0.002338 0.024977 0.038041
12.44137 8.77437 6.84400 -0.005846 0.005859 0.038818
2.73462 1.55785 6.84546 0.010853 0.021316 0.063342
12.42463 3.97474 6.84569 0.003556 0.009939 0.057662
11.05377 1.57238 6.84666 0.007881 0.005545 0.041506
9.67633 3.97386 6.85037 0.017166 0.005582 0.029786
9.66853 8.76831 6.84491 0.002121 0.016850 0.041503
8.29162 6.37695 6.86428 0.036123 0.035044 0.002897
6.89947 8.77390 6.84359 0.010591 0.027457 0.033413
11.04991 6.37429 6.84728 0.006885 0.012348 0.041661
7.59785 3.54435 9.42814 -0.011566 -0.240905 -0.272682
7.56998 5.07473 9.18268 -0.556238 -0.389757 0.095745
5.35766 4.37279 9.36181 -0.409854 0.048993 -0.177369
4.15745 5.39316 9.31643 -0.080844 0.022990 -0.090659
6.97613 4.29959 9.42652 0.941415 0.305485 -0.219373
4.37001 4.44598 9.20259 -0.025337 -0.306882 0.093463
8.67612 4.32955 11.60239 0.917181 -0.420979 0.114065
6.56484 5.52593 11.93542 0.050961 -0.896206 0.385709
7.27546 4.24283 11.92206 -0.863275 1.569036 0.218078
-----------------------------------------------------------------------------------
total drift: 0.000364 0.000426 -0.002586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2713969600 eV
energy without entropy= -455.2726225374 energy(sigma->0) = -455.27180549
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.790
6 0.375 0.212 7.204 7.792
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.213 7.203 7.790
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.791
14 0.375 0.213 7.202 7.791
15 0.375 0.213 7.202 7.790
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.198 7.836
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 0.365 0.273 7.197 7.836
26 0.366 0.273 7.197 7.836
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.199 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.273 7.196 7.834
31 0.365 0.272 7.200 7.837
32 0.365 0.273 7.195 7.834
33 0.366 0.276 7.195 7.838
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.199 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.276 7.197 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.200 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.371 0.227 7.212 7.810
50 0.374 0.213 7.210 7.798
51 0.352 0.226 7.181 7.760
52 0.376 0.216 7.206 7.798
53 0.377 0.217 7.217 7.811
54 0.376 0.216 7.202 7.794
55 0.377 0.217 7.210 7.804
56 0.376 0.217 7.200 7.794
57 0.374 0.213 7.207 7.794
58 0.375 0.214 7.206 7.795
59 0.376 0.216 7.201 7.793
60 0.377 0.218 7.205 7.800
61 0.377 0.217 7.200 7.793
62 0.378 0.218 7.208 7.805
63 0.377 0.218 7.200 7.794
64 0.377 0.217 7.200 7.794
65 1.162 0.631 0.356 2.149
66 1.117 0.595 0.329 2.041
67 1.143 0.718 0.342 2.203
68 1.172 0.626 0.350 2.148
69 0.148 0.641 0.000 0.789
70 0.147 0.639 0.000 0.786
71 0.155 0.626 0.000 0.780
72 0.155 0.621 0.000 0.777
73 0.521 0.698 0.109 1.328
--------------------------------------------------
tot 29.41 21.44 462.32 513.17
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): 4751.464
User time (sec): 4551.488
System time (sec): 199.976
Elapsed time (sec): 4754.532
Maximum memory used (kb): 203284.
Average memory used (kb): N/A
Minor page faults: 491359
Major page faults: 8
Voluntary context switches: 3162