./iterations/neb0_image01_iter36_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 08:42:04
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- 3 2.77 1 2.77 4 2.77 15 2.77 11 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 5 2.77 16 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 9 2.77 2 2.77 13 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 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 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 17 2.77 41 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 38 2.76 45 2.76 17 2.77 26 2.77 21 2.77 25 2.77 41 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 31 2.77 39 2.77 23 2.77 21 2.77
35 2.78 16 2.81 15 2.81 8 2.81
23 0.248 0.998 0.079- 21 2.77 46 2.77 39 2.77 24 2.77 32 2.77 19 2.77 45 2.77 26 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.80 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 29 2.77 18 2.77 31 2.77
27 2.77 14 2.79 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.79 12 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.77
33 2.78 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.76 32 2.77 18 2.77 48 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.78 50 2.80 51 2.84
34 0.082 0.581 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 40 2.78 43 2.78 28 2.78 36 2.78
47 2.78 53 2.78 55 2.79 51 2.84
35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 58 2.78 22 2.78 46 2.78 44 2.78
57 2.79 20 2.79 24 2.80 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.80
37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 40 2.77 21 2.77 48 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.831 0.157- 19 2.76 17 2.76 39 2.77 21 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.331 0.081 0.157- 22 2.77 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.80
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 56 2.80 54 2.81
41 0.582 0.581 0.157- 43 2.76 36 2.77 18 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.80 62 2.80
42 0.582 0.330 0.156- 49 2.75 29 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.82 52 2.82
43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 41 2.76 49 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.76 46 2.76 29 2.76 36 2.77 48 2.77 18 2.77 42 2.77 41 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.831 0.157- 19 2.76 43 2.76 26 2.77 39 2.77 46 2.77 47 2.77 23 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 32 2.77 47 2.77 23 2.77 39 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78
34 2.78 43 2.78 54 2.81 63 2.81
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77
37 2.77 59 2.80 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.71 65 2.73 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78
50 2.79 51 2.80 53 2.81
50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 37 2.79 39 2.79 33 2.80
51 2.81
51 0.163 0.416 0.238- 67 2.75 68 2.77 55 2.78 58 2.78 53 2.80 57 2.80 49 2.80 35 2.80
50 2.81 34 2.84 33 2.84
52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.78 51 2.80 55 2.80
49 2.81
54 0.915 0.914 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.165 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.79 58 2.79 46 2.80 51 2.80
39 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 51 2.78 35 2.78 55 2.79 57 2.79 44 2.80
36 2.80
59 0.915 0.164 0.236- 54 2.77 52 2.77 58 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.416 0.665 0.236- 66 2.75 64 2.75 61 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80
45 2.81 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.665 0.664 0.236- 62 2.75 55 2.76 61 2.76 60 2.77 58 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.504 0.367 0.323- 69 0.98 66 1.57 67 2.44 49 2.73
66 0.418 0.529 0.316- 69 0.98 65 1.57 67 2.34 49 2.71 62 2.75
67 0.253 0.456 0.322- 70 0.99 68 1.56 66 2.34 65 2.44 51 2.75
68 0.094 0.562 0.320- 70 0.98 67 1.56 51 2.77
69 0.409 0.447 0.323- 65 0.98 66 0.98
70 0.161 0.462 0.317- 68 0.98 67 0.99
71 0.562 0.448 0.400-
72 0.303 0.575 0.412-
73 0.435 0.446 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664103870 0.665241080 0.999927150
0.414341690 0.914989690 0.999835950
0.414318020 0.665282090 0.999981170
0.164251530 0.915194470 0.999750070
0.914384080 0.415009220 0.000078600
0.914223670 0.165196580 0.999875970
0.664366180 0.415057270 0.999809470
0.164193210 0.165313090 0.000068810
0.914162560 0.915296250 0.999848320
0.914120810 0.665188320 0.999996540
0.664272860 0.915125310 0.999821680
0.164283860 0.665240870 0.000014210
0.664466060 0.165032480 0.999871990
0.414338320 0.415091730 0.999984590
0.414281420 0.165015540 0.000040770
0.164205420 0.415077380 0.999984140
0.747775270 0.748071910 0.078895790
0.747859200 0.498284630 0.078868620
0.497810690 0.748236690 0.079085510
0.998233770 0.497950750 0.079296370
0.497615510 0.998265700 0.078887230
0.247567100 0.248797920 0.079416760
0.247873680 0.998464580 0.078779530
0.998492500 0.248858990 0.079315230
0.497791120 0.498261710 0.078829520
0.247871420 0.748288080 0.078886730
0.247664660 0.498099380 0.079011130
0.997852150 0.747882330 0.078796540
0.747916760 0.248349290 0.078935320
0.747608620 0.998474950 0.078882030
0.497134640 0.248485440 0.078919090
0.997772640 0.998663930 0.078765120
0.330414320 0.331502820 0.157086310
0.081508310 0.581240350 0.156918040
0.082517700 0.332086540 0.158107670
0.831115940 0.581024680 0.156685000
0.581444130 0.081426510 0.156621830
0.581550660 0.831240300 0.156608640
0.331462790 0.080756910 0.156743310
0.831336480 0.831703180 0.156353600
0.581560870 0.580714760 0.156779010
0.582082290 0.330466700 0.156239400
0.331668630 0.581762200 0.156334100
0.832003460 0.330854750 0.156561400
0.331076420 0.831356860 0.156612730
0.081276290 0.081614120 0.156573310
0.080601040 0.832250800 0.156137980
0.831466380 0.081393190 0.156723410
0.416594620 0.413346240 0.233612560
0.416075190 0.162098810 0.235646350
0.163229260 0.415847580 0.237871620
0.665909550 0.163149530 0.236096570
0.164562190 0.667288590 0.234608780
0.914807010 0.914446210 0.235804880
0.912779920 0.665914750 0.235181060
0.665064790 0.913892700 0.235725710
0.165431440 0.162478380 0.235894810
0.913578550 0.414043960 0.235872730
0.915083830 0.163789250 0.235828650
0.665906110 0.413905650 0.235890620
0.415295110 0.913362880 0.235768620
0.415846770 0.664557210 0.236267160
0.165284930 0.914043070 0.235693110
0.664627790 0.663964350 0.235849210
0.504167380 0.367127130 0.323081340
0.418046330 0.528795010 0.315772860
0.253245060 0.456246700 0.321557510
0.094069620 0.562191650 0.320203160
0.409473810 0.447040090 0.323226310
0.161453430 0.462366380 0.317373870
0.562169290 0.447562160 0.400466640
0.302565340 0.575419850 0.411644400
0.434657900 0.446258940 0.411297140
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)
0.66410387 0.66524108 0.99992715
0.41434169 0.91498969 0.99983595
0.41431802 0.66528209 0.99998117
0.16425153 0.91519447 0.99975007
0.91438408 0.41500922 0.00007860
0.91422367 0.16519658 0.99987597
0.66436618 0.41505727 0.99980947
0.16419321 0.16531309 0.00006881
0.91416256 0.91529625 0.99984832
0.91412081 0.66518832 0.99999654
0.66427286 0.91512531 0.99982168
0.16428386 0.66524087 0.00001421
0.66446606 0.16503248 0.99987199
0.41433832 0.41509173 0.99998459
0.41428142 0.16501554 0.00004077
0.16420542 0.41507738 0.99998414
0.74777527 0.74807191 0.07889579
0.74785920 0.49828463 0.07886862
0.49781069 0.74823669 0.07908551
0.99823377 0.49795075 0.07929637
0.49761551 0.99826570 0.07888723
0.24756710 0.24879792 0.07941676
0.24787368 0.99846458 0.07877953
0.99849250 0.24885899 0.07931523
0.49779112 0.49826171 0.07882952
0.24787142 0.74828808 0.07888673
0.24766466 0.49809938 0.07901113
0.99785215 0.74788233 0.07879654
0.74791676 0.24834929 0.07893532
0.74760862 0.99847495 0.07888203
0.49713464 0.24848544 0.07891909
0.99777264 0.99866393 0.07876512
0.33041432 0.33150282 0.15708631
0.08150831 0.58124035 0.15691804
0.08251770 0.33208654 0.15810767
0.83111594 0.58102468 0.15668500
0.58144413 0.08142651 0.15662183
0.58155066 0.83124030 0.15660864
0.33146279 0.08075691 0.15674331
0.83133648 0.83170318 0.15635360
0.58156087 0.58071476 0.15677901
0.58208229 0.33046670 0.15623940
0.33166863 0.58176220 0.15633410
0.83200346 0.33085475 0.15656140
0.33107642 0.83135686 0.15661273
0.08127629 0.08161412 0.15657331
0.08060104 0.83225080 0.15613798
0.83146638 0.08139319 0.15672341
0.41659462 0.41334624 0.23361256
0.41607519 0.16209881 0.23564635
0.16322926 0.41584758 0.23787162
0.66590955 0.16314953 0.23609657
0.16456219 0.66728859 0.23460878
0.91480701 0.91444621 0.23580488
0.91277992 0.66591475 0.23518106
0.66506479 0.91389270 0.23572571
0.16543144 0.16247838 0.23589481
0.91357855 0.41404396 0.23587273
0.91508383 0.16378925 0.23582865
0.66590611 0.41390565 0.23589062
0.41529511 0.91336288 0.23576862
0.41584677 0.66455721 0.23626716
0.16528493 0.91404307 0.23569311
0.66462779 0.66396435 0.23584921
0.50416738 0.36712713 0.32308134
0.41804633 0.52879501 0.31577286
0.25324506 0.45624670 0.32155751
0.09406962 0.56219165 0.32020316
0.40947381 0.44704009 0.32322631
0.16145343 0.46236638 0.31737387
0.56216929 0.44756216 0.40046664
0.30256534 0.57541985 0.41164440
0.43465790 0.44625894 0.41129714
position of ions in cartesian coordinates (Angst):
11.05058342 6.38733671 29.05029426
9.66596406 8.78530718 29.04764468
8.28146011 6.38773047 29.05186367
6.89437474 8.78727338 29.04514966
12.43826726 3.98472630 0.00228352
11.05166501 1.58614104 29.04880736
9.66661026 3.98518765 29.04687537
2.73679844 1.58725972 0.00199910
15.20912728 8.78825063 29.04800406
13.82220367 6.38683013 29.05231021
12.43767766 8.78660934 29.04723010
5.50912797 6.38733469 0.00041283
8.28171777 1.58456543 29.04869173
6.89476750 3.98551852 29.05196303
5.50785187 1.58440278 0.00118447
4.12148959 3.98538074 29.05194996
12.43740838 7.18263997 2.29211290
11.05365568 4.78429821 2.29132354
9.66698961 7.18422211 2.29762472
13.82768256 4.78109245 2.30375071
11.05084891 9.58488485 2.29186421
4.12395035 2.38884238 2.30724833
8.28308879 9.58679441 2.28873526
12.44972343 2.38942875 2.30429864
8.28104892 4.78407814 2.29018759
6.89622289 7.18471554 2.29184968
5.50702209 4.78251953 2.29546380
15.20893472 7.18081971 2.28922944
9.66878985 2.38453485 2.29326134
13.82365740 9.58689398 2.29171313
6.88914840 2.38584210 2.29278982
16.59824839 9.58870847 2.28831662
5.50093961 3.18293653 4.56373600
4.12575110 5.58080061 4.55884735
2.75577049 3.18854113 4.59340897
12.43538010 5.57872985 4.55207698
6.89779648 0.78181963 4.55024173
11.05553259 7.98118433 4.54985853
4.12256656 0.77539044 4.55377102
13.82744886 7.98562869 4.54244901
9.66687006 5.57575414 4.55480819
8.28541346 3.17298818 4.53913122
6.90214631 5.58581117 4.54188248
11.05841553 3.17671406 4.54848610
8.27919598 7.98230349 4.54997736
1.35352584 0.78362098 4.54883211
5.50715609 7.99088668 4.53618473
9.66958336 0.78149971 4.55319288
6.91010683 3.96875913 6.78700804
5.51157047 1.55639769 6.84609455
4.11493657 3.99277584 6.91074401
8.28728356 1.56648622 6.85917452
5.52356522 6.40699595 6.81595064
15.21156008 8.78008894 6.85070023
13.81136429 6.39380498 6.83257675
12.43962479 8.77477439 6.84840015
2.73481250 1.56004214 6.85331291
12.42398556 3.97545832 6.85267143
11.05340005 1.57262851 6.85139080
9.67729936 3.97413033 6.85319118
9.66751639 8.76968730 6.84964679
8.29439087 6.38077051 6.86413057
6.89944921 8.77621817 6.84745304
11.04931458 6.37507814 6.85198812
7.62480392 3.52498465 9.38629179
7.56618625 5.07724475 9.17396283
5.33688320 4.38066948 9.34202085
4.15942157 5.39790382 9.30267372
7.01793929 4.29227188 9.39050352
4.35312275 4.43942781 9.22047603
8.71375282 4.29728455 11.63452131
6.54432255 5.52491487 11.95926218
7.29282250 4.28477163 11.94917344
--------------------------------------------------------------------------------------------------------
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 4701 (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) : 0.4218850E+04 (-0.2538219E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14409.181326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010577 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164796
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -401155.94897106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47710569
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00217236
eigenvalues EBANDS = 2463.26212523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.85031952 eV
energy without entropy = 4218.85249189 energy(sigma->0) = 4218.85104364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4323848E+04 (-0.3930289E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14409.181326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010577 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164796
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -401155.94897106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47710569
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00205358
eigenvalues EBANDS = -1860.58601807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.99770501 eV
energy without entropy = -104.99565142 energy(sigma->0) = -104.99702048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3222164E+03 (-0.3009910E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14409.181326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010577 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164796
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -401155.94897106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47710569
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01171363
eigenvalues EBANDS = -2182.81618903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.21410875 eV
energy without entropy = -427.22582238 energy(sigma->0) = -427.21801329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8513775E+01 (-0.8415990E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14409.181326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010577 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164796
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -401155.94897106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47710569
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01290882
eigenvalues EBANDS = -2191.33115966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72788419 eV
energy without entropy = -435.74079301 energy(sigma->0) = -435.73218713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2734820E+00 (-0.2728117E+00)
number of electron 674.0000008 magnetization 69.8770595
augmentation part 188.3772041 magnetization 53.6212581
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14409.181326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99495E+01 rms(broyden)= 0.99491E+01
rms(prec ) = 0.10024E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164796
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -401155.94897106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47710569
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01299432
eigenvalues EBANDS = -2191.60472714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.00136618 eV
energy without entropy = -436.01436049 energy(sigma->0) = -436.00569761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9710
total energy-change (2. order) : 0.4797459E+02 (-0.1102396E+02)
number of electron 674.0000008 magnetization 67.0156471
augmentation part 199.3562905 magnetization 50.3755286
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.738653 electrons x Angstroem
Tr[quadrupol] -14396.603279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015962 eV
added-field ion interaction 35.116374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71338E+01 rms(broyden)= 0.71332E+01
rms(prec ) = 0.75939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9279
0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.75263766
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400307.90439099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05980973
PAW double counting = 52073.86715428 -50365.71203847
entropy T*S EENTRO = 0.01834614
eigenvalues EBANDS = -2941.67695127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.02677258 eV
energy without entropy = -388.04511872 energy(sigma->0) = -388.03288796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.3683338E+03 (-0.3896148E+02)
number of electron 674.0000008 magnetization 65.4073480
augmentation part 182.7497873 magnetization 46.7203424
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.061714 electrons x Angstroem
Tr[quadrupol] -14409.523178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.074965 eV
added-field ion interaction -233.922853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14215E+02 rms(broyden)= 0.14215E+02
rms(prec ) = 0.18931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6319
1.0994 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1118.65440805
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -401171.28110418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06543012
PAW double counting = 56153.79911601 -54480.18262420
entropy T*S EENTRO = -0.00865868
eigenvalues EBANDS = -2133.97582694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -756.36059947 eV
energy without entropy = -756.35194079 energy(sigma->0) = -756.35771324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10096
total energy-change (2. order) : 0.2569027E+03 (-0.1134117E+02)
number of electron 674.0000008 magnetization 62.7007140
augmentation part 196.3663996 magnetization 50.0641538
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.683313 electrons x Angstroem
Tr[quadrupol] -14412.752074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.210642 eV
added-field ion interaction 103.549634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90942E+01 rms(broyden)= 0.90938E+01
rms(prec ) = 0.10388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
1.4257 0.3389 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.99121646
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400871.30064386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24099425
PAW double counting = 58157.08109185 -56508.38407928
entropy T*S EENTRO = 0.01288684
eigenvalues EBANDS = -2490.66800964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.45788302 eV
energy without entropy = -499.47076986 energy(sigma->0) = -499.46217863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) : 0.9266162E+02 (-0.6708927E+01)
number of electron 674.0000009 magnetization 60.4270558
augmentation part 201.2216943 magnetization 47.9853308
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.036824 electrons x Angstroem
Tr[quadrupol] -14390.311911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.640799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52940E+01 rms(broyden)= 0.52938E+01
rms(prec ) = 0.68096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.7081 0.5994 0.3985 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29298487
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400248.15848553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.55022262
PAW double counting = 60795.48114662 -59175.26052467
entropy T*S EENTRO = 0.00053887
eigenvalues EBANDS = -2895.27080195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.79625882 eV
energy without entropy = -406.79679769 energy(sigma->0) = -406.79643844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) : 0.9780626E+01 (-0.4181175E+01)
number of electron 674.0000009 magnetization 58.7751939
augmentation part 200.1660582 magnetization 43.8016069
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.062405 electrons x Angstroem
Tr[quadrupol] -14410.920352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.124437 eV
added-field ion interaction -79.588643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44870E+01 rms(broyden)= 0.44864E+01
rms(prec ) = 0.63596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6909
1.8722 0.6743 0.3898 0.3898 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.93914493
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400795.72618838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.07701174
PAW double counting = 61236.96832275 -59609.61009988
entropy T*S EENTRO = -0.02399815
eigenvalues EBANDS = -2264.20848640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.01563304 eV
energy without entropy = -396.99163488 energy(sigma->0) = -397.00763365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) : 0.4712499E+01 (-0.2469334E+01)
number of electron 674.0000008 magnetization 56.9511322
augmentation part 199.4351664 magnetization 41.4390887
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.312565 electrons x Angstroem
Tr[quadrupol] -14424.059462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002858 eV
added-field ion interaction -12.994513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47474E+01 rms(broyden)= 0.47472E+01
rms(prec ) = 0.61222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.1834 0.7544 0.4103 0.4103 0.1317 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.65485467
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -401036.91021470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70600353
PAW double counting = 61698.74475121 -60072.73184069
entropy T*S EENTRO = 0.00045736
eigenvalues EBANDS = -2086.33580620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.30313447 eV
energy without entropy = -392.30359183 energy(sigma->0) = -392.30328692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) : 0.1588866E+02 (-0.7931379E+00)
number of electron 674.0000008 magnetization 56.0156061
augmentation part 200.4786511 magnetization 40.2960237
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.362642 electrons x Angstroem
Tr[quadrupol] -14415.824988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003847 eV
added-field ion interaction 16.158418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29305E+01 rms(broyden)= 0.29296E+01
rms(prec ) = 0.36999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
2.0695 0.6524 0.6524 0.3601 0.3601 0.1302 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.80679619
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400843.68099871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71107297
PAW double counting = 62479.56211718 -60863.14134665
entropy T*S EENTRO = 0.00534727
eigenvalues EBANDS = -2282.24612374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.41447514 eV
energy without entropy = -376.41982241 energy(sigma->0) = -376.41625757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10138
total energy-change (2. order) : 0.6306843E+00 (-0.2884895E+00)
number of electron 674.0000008 magnetization 55.3748160
augmentation part 200.8811701 magnetization 39.3204981
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.478239 electrons x Angstroem
Tr[quadrupol] -14411.638138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006691 eV
added-field ion interaction 15.601582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24359E+01 rms(broyden)= 0.24358E+01
rms(prec ) = 0.31738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5961
2.0910 0.5796 0.4708 0.4708 0.4068 0.4068 0.1307 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.24711660
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400749.76680421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.69493541
PAW double counting = 62199.14985678 -60580.44444774
entropy T*S EENTRO = -0.00037836
eigenvalues EBANDS = -2376.23272970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.78379086 eV
energy without entropy = -375.78341250 energy(sigma->0) = -375.78366474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.1161338E+01 (-0.1272157E+00)
number of electron 674.0000008 magnetization 54.0521957
augmentation part 200.9396318 magnetization 38.3967037
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.462318 electrons x Angstroem
Tr[quadrupol] -14408.797433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006253 eV
added-field ion interaction 12.323416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16387E+01 rms(broyden)= 0.16386E+01
rms(prec ) = 0.19796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
2.1405 0.7114 0.7114 0.6465 0.3828 0.3828 0.1305 0.2263 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.96938895
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400697.43396343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.94235883
PAW double counting = 62220.99638982 -60602.48156582
entropy T*S EENTRO = -0.01248177
eigenvalues EBANDS = -2422.17123962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.62245269 eV
energy without entropy = -374.60997092 energy(sigma->0) = -374.61829210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.2436366E+01 (-0.1141056E+00)
number of electron 674.0000008 magnetization 52.1501297
augmentation part 201.0435339 magnetization 36.2076752
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.467173 electrons x Angstroem
Tr[quadrupol] -14404.405464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006385 eV
added-field ion interaction 11.058972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12085E+01 rms(broyden)= 0.12084E+01
rms(prec ) = 0.13266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6209
2.1036 0.8545 0.8545 0.5573 0.5573 0.3649 0.3649 0.1305 0.2238 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.70481265
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400612.66205961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.07887590
PAW double counting = 62320.80481338 -60703.34002373
entropy T*S EENTRO = -0.00736316
eigenvalues EBANDS = -2504.20653480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.05881902 eV
energy without entropy = -377.05145586 energy(sigma->0) = -377.05636463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.5579685E+01 (-0.1189361E+00)
number of electron 674.0000008 magnetization 49.6628636
augmentation part 200.9673517 magnetization 34.4362173
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.515374 electrons x Angstroem
Tr[quadrupol] -14403.019028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007770 eV
added-field ion interaction 12.199977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14207E+01 rms(broyden)= 0.14206E+01
rms(prec ) = 0.17249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
1.8916 1.0782 1.0782 0.6877 0.6877 0.3528 0.3528 0.3695 0.1305 0.2317
0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.84443186
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400597.10402560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07314749
PAW double counting = 62245.52941075 -60626.50801919
entropy T*S EENTRO = -0.01659317
eigenvalues EBANDS = -2525.02551660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63850411 eV
energy without entropy = -382.62191094 energy(sigma->0) = -382.63297305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.4098069E+01 (-0.1496301E+00)
number of electron 674.0000008 magnetization 47.2857582
augmentation part 200.6215953 magnetization 32.1212745
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.538298 electrons x Angstroem
Tr[quadrupol] -14403.842830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008477 eV
added-field ion interaction 12.742640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10248E+01 rms(broyden)= 0.10248E+01
rms(prec ) = 0.12110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
1.7697 1.7697 0.9500 0.6907 0.6907 0.5985 0.3543 0.3543 0.1305 0.2432
0.2200 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.38638853
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400633.08081821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53108469
PAW double counting = 62095.72558954 -60473.75210206
entropy T*S EENTRO = -0.00900362
eigenvalues EBANDS = -2494.10637186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.73657262 eV
energy without entropy = -386.72756900 energy(sigma->0) = -386.73357142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) :-0.3893352E+01 (-0.9519290E-01)
number of electron 674.0000008 magnetization 44.7749813
augmentation part 200.4482715 magnetization 30.1992081
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.606308 electrons x Angstroem
Tr[quadrupol] -14404.747587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010754 eV
added-field ion interaction 30.633534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74452E+00 rms(broyden)= 0.74450E+00
rms(prec ) = 0.84056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
1.9424 1.9424 0.9249 0.6735 0.6735 0.6752 0.3638 0.3638 0.3783 0.1305
0.2259 0.2343 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.27500464
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400648.44058186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.74524147
PAW double counting = 62082.25682593 -60459.49620609
entropy T*S EENTRO = -0.00786759
eigenvalues EBANDS = -2498.53100135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62992450 eV
energy without entropy = -390.62205690 energy(sigma->0) = -390.62730197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10691
total energy-change (2. order) :-0.3542718E+01 (-0.6344483E-01)
number of electron 674.0000008 magnetization 40.9425901
augmentation part 200.4500224 magnetization 27.0692874
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.649024 electrons x Angstroem
Tr[quadrupol] -14404.650395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012323 eV
added-field ion interaction 38.601101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69345E+00 rms(broyden)= 0.69345E+00
rms(prec ) = 0.80574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
2.1548 2.1548 0.9158 0.9158 0.7140 0.7140 0.6683 0.3618 0.3618 0.3169
0.1305 0.2354 0.2207 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.24100323
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400640.08746962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.19559339
PAW double counting = 62121.22295660 -60498.90358908
entropy T*S EENTRO = -0.01242789
eigenvalues EBANDS = -2515.39736905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.17264207 eV
energy without entropy = -394.16021417 energy(sigma->0) = -394.16849944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11700
total energy-change (2. order) :-0.3986001E+01 (-0.1319239E+00)
number of electron 674.0000008 magnetization 37.2543355
augmentation part 200.4730331 magnetization 24.7216221
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.649770 electrons x Angstroem
Tr[quadrupol] -14404.591592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012352 eV
added-field ion interaction 40.584127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74407E+00 rms(broyden)= 0.74406E+00
rms(prec ) = 0.88455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7385
2.3189 2.3189 1.0858 1.0858 0.7096 0.7096 0.5919 0.4633 0.3590 0.3590
0.1305 0.3109 0.2318 0.2202 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.22400122
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400633.95861869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.55565842
PAW double counting = 62127.43491497 -60505.56710730
entropy T*S EENTRO = -0.01519894
eigenvalues EBANDS = -2524.40095304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.15864301 eV
energy without entropy = -398.14344407 energy(sigma->0) = -398.15357669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11907
total energy-change (2. order) :-0.3071284E+01 (-0.1262681E+00)
number of electron 674.0000008 magnetization 33.8474151
augmentation part 200.4184142 magnetization 22.6938114
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.602143 electrons x Angstroem
Tr[quadrupol] -14405.190750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010607 eV
added-field ion interaction 35.812804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69199E+00 rms(broyden)= 0.69198E+00
rms(prec ) = 0.82077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7805
2.8254 2.3565 1.2765 1.2765 0.6862 0.6862 0.6342 0.6342 0.3597 0.3597
0.3530 0.1305 0.2739 0.2335 0.2200 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.45442253
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400646.85506020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.46478559
PAW double counting = 62082.69907610 -60460.70951658
entropy T*S EENTRO = -0.01725150
eigenvalues EBANDS = -2507.83504325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.22992696 eV
energy without entropy = -401.21267546 energy(sigma->0) = -401.22417646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11907
total energy-change (2. order) :-0.2943676E+01 (-0.1011560E+00)
number of electron 674.0000008 magnetization 28.9808280
augmentation part 200.2651280 magnetization 19.1938443
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.493861 electrons x Angstroem
Tr[quadrupol] -14406.250754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007135 eV
added-field ion interaction 24.952205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67098E+00 rms(broyden)= 0.67097E+00
rms(prec ) = 0.79084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
3.7879 2.3930 1.3994 1.3994 0.6876 0.6876 0.6746 0.6746 0.3601 0.3601
0.4260 0.1305 0.2930 0.1824 0.2360 0.2199 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.59729462
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400673.16445051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.31866250
PAW double counting = 62002.82710857 -60380.33173921
entropy T*S EENTRO = -0.01767107
eigenvalues EBANDS = -2471.97146804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.17360278 eV
energy without entropy = -404.15593171 energy(sigma->0) = -404.16771242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12586
total energy-change (2. order) :-0.3364880E+01 (-0.1480421E+00)
number of electron 674.0000008 magnetization 26.1316856
augmentation part 200.0804703 magnetization 18.4334809
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.288044 electrons x Angstroem
Tr[quadrupol] -14408.087883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002427 eV
added-field ion interaction 11.975094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63545E+00 rms(broyden)= 0.63543E+00
rms(prec ) = 0.75848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
4.2173 2.4759 1.4304 1.4304 0.6906 0.6906 0.6636 0.6636 0.5143 0.3603
0.3603 0.1305 0.2918 0.2918 0.2295 0.2211 0.1832 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.62489243
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400713.61655566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.75257591
PAW double counting = 61880.69509573 -60257.52433856
entropy T*S EENTRO = -0.02357772
eigenvalues EBANDS = -2420.01523515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.53848266 eV
energy without entropy = -407.51490494 energy(sigma->0) = -407.53062342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11519
total energy-change (2. order) :-0.1808742E+01 (-0.4695353E-01)
number of electron 674.0000008 magnetization 25.0909694
augmentation part 200.0033312 magnetization 18.7455385
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.132541 electrons x Angstroem
Tr[quadrupol] -14409.561470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000514 eV
added-field ion interaction 5.114793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63968E+00 rms(broyden)= 0.63968E+00
rms(prec ) = 0.76794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7937
4.2042 2.4617 1.4272 1.4272 0.6905 0.6905 0.6670 0.6670 0.5165 0.3603
0.3603 0.1305 0.2960 0.2960 0.2305 0.2208 0.1826 0.1852 0.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76650481
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400738.72408662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29655662
PAW double counting = 61808.97850885 -60185.54901474
entropy T*S EENTRO = -0.02293892
eigenvalues EBANDS = -2388.66141519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34722484 eV
energy without entropy = -409.32428591 energy(sigma->0) = -409.33957853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10636
total energy-change (2. order) :-0.4080260E+00 (-0.7611991E-02)
number of electron 674.0000008 magnetization 24.7319172
augmentation part 199.9865594 magnetization 18.8708679
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.071196 electrons x Angstroem
Tr[quadrupol] -14410.210911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 2.535056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62420E+00 rms(broyden)= 0.62420E+00
rms(prec ) = 0.74779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
4.1945 2.4246 1.4182 1.4182 0.6272 0.6925 0.6925 0.6799 0.6799 0.5559
0.3603 0.3603 0.1305 0.3094 0.3094 0.2258 0.2258 0.2159 0.1825 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18713270
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400748.56112267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96603161
PAW double counting = 61783.24241883 -60159.74761373
entropy T*S EENTRO = -0.02238637
eigenvalues EBANDS = -2376.38837158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75525086 eV
energy without entropy = -409.73286449 energy(sigma->0) = -409.74778874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10785
total energy-change (2. order) :-0.1221026E+00 (-0.1816225E-02)
number of electron 674.0000008 magnetization 25.0009061
augmentation part 199.9800767 magnetization 19.3211670
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.079542 electrons x Angstroem
Tr[quadrupol] -14410.693434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction 6.154785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60318E+00 rms(broyden)= 0.60318E+00
rms(prec ) = 0.71224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7952
4.2168 2.4119 1.4167 1.4167 1.1213 0.6945 0.6945 0.6710 0.6710 0.5637
0.3603 0.3603 0.1305 0.2968 0.2968 0.2809 0.2809 0.2292 0.2210 0.1824
0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.80682560
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400752.00092949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84113134
PAW double counting = 61775.40894061 -60151.90044210
entropy T*S EENTRO = -0.02294712
eigenvalues EBANDS = -2376.57859261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87735343 eV
energy without entropy = -409.85440631 energy(sigma->0) = -409.86970439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) :-0.2887942E-02 (-0.3344343E-03)
number of electron 674.0000008 magnetization 26.1372546
augmentation part 199.9820596 magnetization 20.3119965
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.081545 electrons x Angstroem
Tr[quadrupol] -14410.448340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 4.606640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59837E+00 rms(broyden)= 0.59837E+00
rms(prec ) = 0.70609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8393
4.2764 2.2261 2.4018 1.4076 1.4076 0.7038 0.7038 0.6281 0.6281 0.5747
0.5747 0.4654 0.3601 0.3601 0.1305 0.2876 0.2876 0.2281 0.2281 0.2201
0.1820 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.25867138
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400750.55518090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.82780067
PAW double counting = 61781.00993378 -60157.50959582
entropy T*S EENTRO = -0.02345711
eigenvalues EBANDS = -2376.45707372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88024137 eV
energy without entropy = -409.85678426 energy(sigma->0) = -409.87242233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12113
total energy-change (2. order) : 0.2632441E+00 (-0.2548626E-02)
number of electron 674.0000008 magnetization 30.3547740
augmentation part 199.9847983 magnetization 23.8675875
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.141166 electrons x Angstroem
Tr[quadrupol] -14410.203279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000583 eV
added-field ion interaction 6.289985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51098E+00 rms(broyden)= 0.51097E+00
rms(prec ) = 0.56412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9579
4.9144 4.4753 2.3732 1.3745 1.3745 0.7044 0.7044 0.7725 0.7725 0.7078
0.7078 0.3602 0.3602 0.4193 0.1305 0.3259 0.3053 0.2511 0.2328 0.2205
0.1825 0.1854 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.94162713
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400748.60308266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.02351528
PAW double counting = 61796.88436152 -60173.37162213
entropy T*S EENTRO = -0.02767035
eigenvalues EBANDS = -2380.03278646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61699731 eV
energy without entropy = -409.58932696 energy(sigma->0) = -409.60777386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15853
total energy-change (2. order) : 0.4156351E+00 (-0.2402766E-01)
number of electron 674.0000008 magnetization 33.2651587
augmentation part 200.0056338 magnetization 24.5497281
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.329531 electrons x Angstroem
Tr[quadrupol] -14409.086110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003177 eV
added-field ion interaction 12.716670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43568E+00 rms(broyden)= 0.43566E+00
rms(prec ) = 0.44969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
7.2070 4.6073 2.4074 1.3798 1.3798 0.7016 0.7016 0.7681 0.7681 0.7140
0.7140 0.3603 0.3603 0.4169 0.4169 0.4105 0.1305 0.2949 0.2465 0.2318
0.2205 0.1823 0.1823 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.36571887
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400737.85164919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.58780451
PAW double counting = 61833.38327225 -60209.72713477
entropy T*S EENTRO = -0.01138844
eigenvalues EBANDS = -2397.51664578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20136220 eV
energy without entropy = -409.18997377 energy(sigma->0) = -409.19756606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14318
total energy-change (2. order) :-0.1510654E+00 (-0.7609720E-02)
number of electron 674.0000008 magnetization 24.0057430
augmentation part 199.9994864 magnetization 14.3775250
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.396954 electrons x Angstroem
Tr[quadrupol] -14407.913506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004610 eV
added-field ion interaction 14.134167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49563E+00 rms(broyden)= 0.49562E+00
rms(prec ) = 0.50541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9280
5.6610 2.1995 2.1995 2.2611 1.3975 1.3975 0.7027 0.7027 0.7980 0.7980
0.7214 0.7214 0.5111 0.3602 0.3602 0.3885 0.3596 0.1305 0.2957 0.2462
0.2319 0.2205 0.1824 0.1824 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.78178278
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400723.87119542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64538046
PAW double counting = 61861.75913057 -60238.05765414
entropy T*S EENTRO = -0.00917141
eigenvalues EBANDS = -2413.16936079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35242761 eV
energy without entropy = -409.34325619 energy(sigma->0) = -409.34937047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16597
total energy-change (2. order) :-0.2153881E+01 (-0.6870741E-01)
number of electron 674.0000008 magnetization 15.6624211
augmentation part 199.9312684 magnetization 10.1003722
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.077749 electrons x Angstroem
Tr[quadrupol] -14411.713303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 1.840493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55069E+00 rms(broyden)= 0.55066E+00
rms(prec ) = 0.56129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
6.6238 3.0744 3.0744 2.2722 1.4211 1.4211 0.7015 0.7015 0.8313 0.8313
0.7336 0.7336 0.4596 0.4596 0.3602 0.3602 0.3719 0.1305 0.2962 0.2494
0.2206 0.2316 0.2370 0.1825 0.1825 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49254107
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400776.13187691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35058590
PAW double counting = 61761.21523796 -60137.52407369
entropy T*S EENTRO = -0.02720837
eigenvalues EBANDS = -2348.45017482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50630852 eV
energy without entropy = -411.47910015 energy(sigma->0) = -411.49723906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16594
total energy-change (2. order) :-0.1296409E+01 (-0.5076123E-01)
number of electron 674.0000008 magnetization 6.8234685
augmentation part 199.8443234 magnetization 4.4645085
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.186222 electrons x Angstroem
Tr[quadrupol] -14415.830000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001015 eV
added-field ion interaction -3.852651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52947E+00 rms(broyden)= 0.52944E+00
rms(prec ) = 0.55911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
7.9009 3.4180 3.4180 2.3072 1.4448 1.4448 0.7006 0.7006 0.8256 0.8256
0.7116 0.7116 0.4628 0.4628 0.3603 0.3603 0.3780 0.1305 0.2930 0.2745
0.2745 0.2205 0.2317 0.2433 0.1824 0.1824 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79855950
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400833.91504531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29743483
PAW double counting = 61655.56399499 -60031.55928121
entropy T*S EENTRO = 0.01362483
eigenvalues EBANDS = -2285.57066595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80271798 eV
energy without entropy = -412.81634281 energy(sigma->0) = -412.80725959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16674
total energy-change (2. order) :-0.1466684E+01 (-0.4101827E-01)
number of electron 674.0000008 magnetization 4.5256515
augmentation part 199.7750517 magnetization 3.5847338
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.452801 electrons x Angstroem
Tr[quadrupol] -14420.353642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005998 eV
added-field ion interaction -9.367768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62925E+00 rms(broyden)= 0.62921E+00
rms(prec ) = 0.77073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
10.1162 3.1492 3.1492 2.2596 1.4890 1.4890 0.8454 0.7001 0.7001 0.7214
0.7214 0.6961 0.6961 0.4542 0.4542 0.3602 0.3602 0.3476 0.3476 0.1305
0.2926 0.2471 0.2320 0.2205 0.2081 0.1825 0.1825 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.27845913
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400896.68481918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30579175
PAW double counting = 61545.51316803 -59921.10782723
entropy T*S EENTRO = 0.00798241
eigenvalues EBANDS = -2218.15081701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.26940175 eV
energy without entropy = -414.27738415 energy(sigma->0) = -414.27206255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15527
total energy-change (2. order) :-0.3377889E+00 (-0.1659182E-01)
number of electron 674.0000008 magnetization 6.9341493
augmentation part 199.5135434 magnetization 6.1311123
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.593454 electrons x Angstroem
Tr[quadrupol] -14420.313488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010303 eV
added-field ion interaction -35.296023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65323E+00 rms(broyden)= 0.65254E+00
rms(prec ) = 0.75322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
10.3428 3.1501 3.1501 2.2867 1.4995 1.4995 0.8894 0.7724 0.7724 0.7020
0.7020 0.6946 0.6946 0.4565 0.4565 0.3602 0.3602 0.3669 0.3669 0.1305
0.2930 0.2205 0.2327 0.2464 0.2413 0.1825 0.1825 0.1712 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.34589883
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400901.75063896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98382470
PAW double counting = 61543.81166279 -59919.78559338
entropy T*S EENTRO = 0.00763176
eigenvalues EBANDS = -2186.78863670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60719061 eV
energy without entropy = -414.61482237 energy(sigma->0) = -414.60973453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14300
total energy-change (2. order) : 0.7740496E-01 (-0.9659640E-02)
number of electron 674.0000008 magnetization 4.3284175
augmentation part 199.9439181 magnetization 3.3798929
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.463363 electrons x Angstroem
Tr[quadrupol] -14418.554119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006281 eV
added-field ion interaction -19.263783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45625E+00 rms(broyden)= 0.45541E+00
rms(prec ) = 0.52582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
13.7590 3.2464 3.2464 2.0046 1.6019 1.6019 0.9436 0.9436 0.8565 0.8565
0.7028 0.7028 0.6465 0.6465 0.4577 0.4577 0.3602 0.3602 0.3676 0.1305
0.3053 0.2887 0.2476 0.2203 0.2310 0.2275 0.1824 0.1824 0.1714 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.38216131
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400852.91716867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96898027
PAW double counting = 61548.67738063 -59924.72036036
entropy T*S EENTRO = 0.00652824
eigenvalues EBANDS = -2251.49596742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52978565 eV
energy without entropy = -414.53631389 energy(sigma->0) = -414.53196173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14862
total energy-change (2. order) :-0.7577478E+00 (-0.1210490E-01)
number of electron 674.0000008 magnetization 1.8265421
augmentation part 199.9821422 magnetization 1.4229158
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.516349 electrons x Angstroem
Tr[quadrupol] -14418.479827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007800 eV
added-field ion interaction -36.872522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32845E+00 rms(broyden)= 0.32840E+00
rms(prec ) = 0.37614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
15.9710 3.2674 3.2674 1.7519 1.7109 1.7109 1.0578 1.0578 0.9161 0.9161
0.7025 0.7025 0.5840 0.5840 0.5388 0.5388 0.3602 0.3602 0.4041 0.3422
0.1305 0.3094 0.2752 0.2204 0.2333 0.2421 0.2421 0.1825 0.1825 0.1712
0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.77190398
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400850.54291729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03561983
PAW double counting = 61645.52069060 -60022.81341572
entropy T*S EENTRO = 0.00511225
eigenvalues EBANDS = -2234.83318748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28753349 eV
energy without entropy = -415.29264574 energy(sigma->0) = -415.28923757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13781
total energy-change (2. order) :-0.5840740E+00 (-0.5442996E-02)
number of electron 674.0000008 magnetization -0.2410649
augmentation part 200.0128202 magnetization -0.1545816
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.580492 electrons x Angstroem
Tr[quadrupol] -14419.802623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009858 eV
added-field ion interaction -27.597231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36052E+00 rms(broyden)= 0.36052E+00
rms(prec ) = 0.43048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
18.1522 3.1745 3.1745 1.9416 1.9416 1.5009 1.2576 1.2576 0.8627 0.8627
0.7017 0.7017 0.6320 0.6320 0.6343 0.4595 0.4595 0.3602 0.3602 0.3549
0.3084 0.1305 0.2766 0.2441 0.2441 0.2325 0.2205 0.1959 0.1824 0.1824
0.1708 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.04513621
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400849.59712441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36260769
PAW double counting = 61669.39014314 -60047.14098150
entropy T*S EENTRO = 0.00884580
eigenvalues EBANDS = -2244.50889470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87160744 eV
energy without entropy = -415.88045323 energy(sigma->0) = -415.87455604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12965
total energy-change (2. order) :-0.2116818E+00 (-0.3618740E-02)
number of electron 674.0000008 magnetization -1.0909533
augmentation part 200.0557747 magnetization -0.5397521
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.575708 electrons x Angstroem
Tr[quadrupol] -14419.555327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009696 eV
added-field ion interaction -39.393633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36240E+00 rms(broyden)= 0.36240E+00
rms(prec ) = 0.46085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
19.5478 3.0988 3.0988 1.9935 1.9935 1.5461 1.3590 1.3590 0.8392 0.8392
0.7015 0.7015 0.7037 0.7037 0.6703 0.3602 0.3602 0.4300 0.4300 0.3677
0.3323 0.3323 0.1305 0.2941 0.2465 0.2203 0.2307 0.2307 0.1825 0.1825
0.1714 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.24889611
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400841.05778180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02258310
PAW double counting = 61681.17904548 -60059.27829965
entropy T*S EENTRO = 0.00677399
eigenvalues EBANDS = -2240.77316680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08328922 eV
energy without entropy = -416.09006321 energy(sigma->0) = -416.08554721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11710
total energy-change (2. order) : 0.1674298E-01 (-0.1699191E-02)
number of electron 674.0000008 magnetization -0.5532872
augmentation part 200.0635945 magnetization 0.0962971
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.604658 electrons x Angstroem
Tr[quadrupol] -14419.179647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010696 eV
added-field ion interaction -46.786848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30555E+00 rms(broyden)= 0.30554E+00
rms(prec ) = 0.37346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
19.8888 3.1030 3.1030 2.0434 2.0434 1.6552 1.4044 1.4044 0.8384 0.8384
0.7025 0.7025 0.7725 0.7725 0.6535 0.4702 0.4702 0.4534 0.3602 0.3602
0.3800 0.3311 0.1305 0.2985 0.2472 0.2472 0.2501 0.2326 0.2204 0.1825
0.1825 0.1712 0.1768 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.85468144
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400832.94561448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86444327
PAW double counting = 61685.11843950 -60063.37465900
entropy T*S EENTRO = 0.01031272
eigenvalues EBANDS = -2241.16281005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06654624 eV
energy without entropy = -416.07685896 energy(sigma->0) = -416.06998381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11098
total energy-change (2. order) :-0.2960138E+00 (-0.1110743E-02)
number of electron 674.0000008 magnetization 0.0282504
augmentation part 200.0640066 magnetization 0.5549505
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.638591 electrons x Angstroem
Tr[quadrupol] -14419.371684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011930 eV
added-field ion interaction -32.264607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20704E+00 rms(broyden)= 0.20703E+00
rms(prec ) = 0.22756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
20.1461 3.1234 3.1234 2.0963 2.0963 1.7560 1.3971 1.3971 0.8617 0.8617
0.7028 0.7028 0.8176 0.8176 0.5500 0.5500 0.4972 0.4972 0.3602 0.3602
0.3870 0.3517 0.1305 0.2968 0.2706 0.2706 0.2475 0.2204 0.2317 0.2317
0.1825 0.1825 0.1720 0.1697 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.37568853
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400819.44703984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42789610
PAW double counting = 61695.60077862 -60073.95042178
entropy T*S EENTRO = 0.00789739
eigenvalues EBANDS = -2268.94601935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36255999 eV
energy without entropy = -416.37045737 energy(sigma->0) = -416.36519245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.3236673E+00 (-0.5281781E-03)
number of electron 674.0000008 magnetization -0.3205537
augmentation part 200.0678505 magnetization 0.0815322
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.616133 electrons x Angstroem
Tr[quadrupol] -14419.311686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011106 eV
added-field ion interaction -21.938387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17234E+00 rms(broyden)= 0.17234E+00
rms(prec ) = 0.19366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
21.4501 3.0699 3.0699 2.2667 2.2667 1.7252 1.3154 1.3154 1.1004 1.1004
0.8343 0.8343 0.7025 0.7025 0.6313 0.6313 0.6022 0.4784 0.4784 0.3602
0.3602 0.3843 0.1305 0.3170 0.3170 0.2827 0.2204 0.2330 0.2493 0.2493
0.2415 0.1825 0.1825 0.1737 0.1710 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.70273256
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400807.31031979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02960535
PAW double counting = 61697.69908423 -60076.03226079
entropy T*S EENTRO = 0.00593226
eigenvalues EBANDS = -2291.34966143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68622727 eV
energy without entropy = -416.69215952 energy(sigma->0) = -416.68820469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11502
total energy-change (2. order) :-0.6625120E-01 (-0.9830653E-03)
number of electron 674.0000008 magnetization -0.0449329
augmentation part 200.0886922 magnetization 0.3832636
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.578616 electrons x Angstroem
Tr[quadrupol] -14418.544043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009795 eV
added-field ion interaction -32.687161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22431E+00 rms(broyden)= 0.22430E+00
rms(prec ) = 0.27907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
21.5240 3.1021 3.1021 2.3250 2.3250 1.7609 1.3459 1.3459 1.1605 1.1605
0.8355 0.8355 0.7022 0.7022 0.6427 0.6427 0.6035 0.4618 0.4618 0.3602
0.3602 0.3878 0.3449 0.1305 0.2990 0.2990 0.2594 0.2594 0.2542 0.2319
0.2203 0.2255 0.1825 0.1825 0.1735 0.1710 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.95526971
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400794.04548844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86458903
PAW double counting = 61685.93285109 -60064.22724975
entropy T*S EENTRO = 0.00648772
eigenvalues EBANDS = -2293.80759817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75247846 eV
energy without entropy = -416.75896618 energy(sigma->0) = -416.75464104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10757
total energy-change (2. order) : 0.1623187E+00 (-0.5117705E-03)
number of electron 674.0000008 magnetization 0.5148817
augmentation part 200.1029140 magnetization 0.8622018
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.547454 electrons x Angstroem
Tr[quadrupol] -14417.872202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008768 eV
added-field ion interaction -35.826943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20634E+00 rms(broyden)= 0.20634E+00
rms(prec ) = 0.26266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
21.3615 3.1349 3.1349 2.3517 2.3517 1.8388 1.3863 1.3863 1.1632 1.1632
0.8463 0.8463 0.7019 0.7019 0.6558 0.6558 0.5906 0.4743 0.4491 0.4491
0.3602 0.3602 0.3857 0.1305 0.3126 0.3126 0.2704 0.2704 0.2497 0.2204
0.2339 0.2339 0.1825 0.1825 0.1856 0.1712 0.1737 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.81651436
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400781.94713776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95615335
PAW double counting = 61686.27968437 -60064.59218188
entropy T*S EENTRO = 0.00508018
eigenvalues EBANDS = -2302.67693269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59015972 eV
energy without entropy = -416.59523990 energy(sigma->0) = -416.59185312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.9434507E-02 (-0.4674504E-03)
number of electron 674.0000008 magnetization 1.3090509
augmentation part 200.1116878 magnetization 1.5070234
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.531177 electrons x Angstroem
Tr[quadrupol] -14417.772928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008254 eV
added-field ion interaction -23.667914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15155E+00 rms(broyden)= 0.15155E+00
rms(prec ) = 0.18878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
21.2138 3.1494 3.1494 2.3925 2.3925 2.0743 1.4760 1.4760 1.2410 1.2410
0.8893 0.8893 0.7020 0.7020 0.7020 0.7020 0.5974 0.5974 0.4800 0.4800
0.3602 0.3602 0.4048 0.3625 0.1305 0.3039 0.3039 0.2874 0.2544 0.2495
0.2204 0.2329 0.2329 0.1825 0.1825 0.1735 0.1713 0.1662 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.97605724
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400768.43597877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87960145
PAW double counting = 61691.18239882 -60069.51929112
entropy T*S EENTRO = 0.00350768
eigenvalues EBANDS = -2328.25454987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59959423 eV
energy without entropy = -416.60310191 energy(sigma->0) = -416.60076346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12524
total energy-change (2. order) :-0.2845193E+00 (-0.1538642E-02)
number of electron 674.0000008 magnetization 1.0681903
augmentation part 200.1326010 magnetization 1.0099037
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.453813 electrons x Angstroem
Tr[quadrupol] -14416.097653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006025 eV
added-field ion interaction -25.636771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99043E-01 rms(broyden)= 0.99040E-01
rms(prec ) = 0.11955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
21.4862 3.1413 3.1413 2.5319 2.5319 2.1900 1.4206 1.4206 1.3945 1.3945
0.8842 0.8842 0.7022 0.7022 0.7298 0.7298 0.5839 0.5839 0.5101 0.4864
0.4864 0.3602 0.3602 0.3828 0.3465 0.1305 0.3015 0.3015 0.2838 0.2523
0.2523 0.2204 0.2330 0.2330 0.1825 0.1825 0.1735 0.1711 0.1657 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.00942906
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400735.91680131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46720441
PAW double counting = 61699.72255050 -60078.08579585
entropy T*S EENTRO = 0.00217945
eigenvalues EBANDS = -2358.65154012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88411352 eV
energy without entropy = -416.88629296 energy(sigma->0) = -416.88484000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11843
total energy-change (2. order) :-0.2202537E+00 (-0.8779136E-03)
number of electron 674.0000008 magnetization 0.5075240
augmentation part 200.1543464 magnetization 0.4412697
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.408529 electrons x Angstroem
Tr[quadrupol] -14415.258353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004883 eV
added-field ion interaction -21.859712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70784E-01 rms(broyden)= 0.70781E-01
rms(prec ) = 0.82477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
21.8449 3.5525 3.1586 3.1586 2.3167 2.3167 1.4187 1.4187 1.3631 1.3631
0.8470 0.8470 0.8607 0.8607 0.7022 0.7022 0.6554 0.6554 0.5439 0.4746
0.4746 0.4664 0.3602 0.3602 0.3771 0.1305 0.3031 0.3031 0.2901 0.2901
0.2484 0.2484 0.2204 0.2335 0.2335 0.1825 0.1825 0.1736 0.1711 0.1658
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.78763069
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400712.20257231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14341573
PAW double counting = 61706.18930661 -60084.62106607
entropy T*S EENTRO = 0.00154881
eigenvalues EBANDS = -2385.97129105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10436724 eV
energy without entropy = -417.10591605 energy(sigma->0) = -417.10488351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11754
total energy-change (2. order) :-0.1477474E+00 (-0.8575570E-03)
number of electron 674.0000008 magnetization 0.7752645
augmentation part 200.1791588 magnetization 0.7809184
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.357213 electrons x Angstroem
Tr[quadrupol] -14414.480340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003733 eV
added-field ion interaction -16.982291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68313E-01 rms(broyden)= 0.68311E-01
rms(prec ) = 0.81216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
21.7608 4.6705 3.1649 3.1649 2.2928 2.2928 1.4508 1.4508 1.3208 1.3208
1.0355 0.8507 0.8507 0.7021 0.7021 0.8406 0.6736 0.6736 0.5525 0.5525
0.4794 0.4794 0.3602 0.3602 0.3869 0.3563 0.1305 0.2999 0.2999 0.2852
0.2852 0.2204 0.2465 0.2465 0.2338 0.2338 0.1825 0.1825 0.1736 0.1711
0.1658 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.66620147
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400687.97264691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90270198
PAW double counting = 61710.79505543 -60089.29115233
entropy T*S EENTRO = 0.00141523
eigenvalues EBANDS = -2414.92234983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25211461 eV
energy without entropy = -417.25352984 energy(sigma->0) = -417.25258635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11682
total energy-change (2. order) :-0.4825438E-01 (-0.7448778E-03)
number of electron 674.0000008 magnetization 0.8767790
augmentation part 200.1951020 magnetization 0.7882818
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.287993 electrons x Angstroem
Tr[quadrupol] -14413.579734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002426 eV
added-field ion interaction -8.535921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56632E-01 rms(broyden)= 0.56630E-01
rms(prec ) = 0.68349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
21.8341 5.7980 3.1669 3.1669 2.2325 2.2325 1.5687 1.5687 1.3675 1.3675
1.2113 0.8707 0.8707 0.7021 0.7021 0.7311 0.7311 0.6632 0.6632 0.6599
0.4776 0.4776 0.4623 0.3602 0.3602 0.3787 0.1305 0.3301 0.3035 0.3035
0.2767 0.2767 0.2204 0.2451 0.2451 0.2340 0.2340 0.1825 0.1825 0.1736
0.1711 0.1658 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11387815
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400661.72910891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77658716
PAW double counting = 61722.47850813 -60101.04001882
entropy T*S EENTRO = 0.00122483
eigenvalues EBANDS = -2449.47009988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30036899 eV
energy without entropy = -417.30159383 energy(sigma->0) = -417.30077727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11391
total energy-change (2. order) :-0.7126498E-01 (-0.5337925E-03)
number of electron 674.0000008 magnetization 0.4988356
augmentation part 200.2037935 magnetization 0.3668245
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.244503 electrons x Angstroem
Tr[quadrupol] -14412.683025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001749 eV
added-field ion interaction -5.787889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47580E-01 rms(broyden)= 0.47578E-01
rms(prec ) = 0.52051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
22.1143 6.5649 3.1765 3.1765 2.3330 1.7917 1.7533 1.7533 1.4060 1.4060
1.3026 0.8739 0.8739 0.7021 0.7021 0.8372 0.8372 0.6684 0.6684 0.5914
0.5405 0.4793 0.4793 0.3602 0.3602 0.3906 0.3677 0.1305 0.3016 0.3016
0.3006 0.2911 0.2615 0.2204 0.2446 0.2442 0.2343 0.2343 0.1825 0.1825
0.1736 0.1711 0.1658 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.86258776
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400641.78795882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66568265
PAW double counting = 61733.17459648 -60111.79670842
entropy T*S EENTRO = 0.00101623
eigenvalues EBANDS = -2472.05951021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37163398 eV
energy without entropy = -417.37265021 energy(sigma->0) = -417.37197272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.6898762E-01 (-0.2829120E-03)
number of electron 674.0000008 magnetization -0.4775281
augmentation part 200.2072858 magnetization -0.5341381
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.233281 electrons x Angstroem
Tr[quadrupol] -14412.286740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001592 eV
added-field ion interaction -4.826225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37034E-01 rms(broyden)= 0.37033E-01
rms(prec ) = 0.39546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
22.8005 4.1969 3.1756 3.1756 2.3110 2.3110 1.3132 1.3132 1.3723 1.1555
0.8530 0.8530 0.7469 0.7469 0.6916 0.5992 0.4975 0.4975 0.4896 0.4896
0.4571 0.1124 0.3755 0.3539 0.3539 0.1660 0.1673 0.1720 0.1760 0.1811
0.1842 0.3117 0.2977 0.2849 0.2849 0.2247 0.2341 0.2488 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.82440855
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400633.11849959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59437081
PAW double counting = 61736.95684267 -60115.61847799
entropy T*S EENTRO = 0.00101991
eigenvalues EBANDS = -2481.64894632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44062160 eV
energy without entropy = -417.44164151 energy(sigma->0) = -417.44096157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12377
total energy-change (2. order) :-0.3469848E-01 (-0.7773661E-03)
number of electron 674.0000008 magnetization 0.1150308
augmentation part 200.1970361 magnetization 0.2888782
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.287563 electrons x Angstroem
Tr[quadrupol] -14412.864392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002419 eV
added-field ion interaction -6.807229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52480E-01 rms(broyden)= 0.52478E-01
rms(prec ) = 0.58154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
22.3624 5.2836 3.1434 3.1434 2.7209 1.9736 1.4778 1.4778 1.2520 1.2520
0.8484 0.8484 0.7772 0.7772 0.7211 0.5931 0.5094 0.5094 0.4813 0.4813
0.4594 0.3806 0.3806 0.1219 0.3694 0.3236 0.3053 0.3053 0.2773 0.2773
0.2436 0.2430 0.2430 0.2260 0.2260 0.1846 0.1812 0.1660 0.1673 0.1742
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.84257757
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400647.63274021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62257823
PAW double counting = 61726.00598239 -60104.64021275
entropy T*S EENTRO = 0.00171208
eigenvalues EBANDS = -2465.24387773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47532008 eV
energy without entropy = -417.47703216 energy(sigma->0) = -417.47589077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.3803026E-01 (-0.4074541E-03)
number of electron 674.0000008 magnetization 0.3617750
augmentation part 200.1906114 magnetization 0.3859709
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.254861 electrons x Angstroem
Tr[quadrupol] -14412.110535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001900 eV
added-field ion interaction -6.033099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29901E-01 rms(broyden)= 0.29900E-01
rms(prec ) = 0.38255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
22.0359 6.7167 3.1480 3.1480 2.9278 1.9071 1.5125 1.5125 1.3595 1.3595
1.0454 0.8420 0.8420 0.7097 0.7097 0.5838 0.5127 0.5127 0.5086 0.5086
0.4829 0.4829 0.1279 0.3849 0.3679 0.3166 0.3166 0.3212 0.2952 0.2820
0.2820 0.2434 0.2434 0.2435 0.2258 0.2258 0.1847 0.1811 0.1660 0.1673
0.1736 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.61722598
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400635.54560144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58572620
PAW double counting = 61728.95069410 -60107.54264552
entropy T*S EENTRO = 0.00133458
eigenvalues EBANDS = -2478.14874458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51335033 eV
energy without entropy = -417.51468491 energy(sigma->0) = -417.51379519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.4866228E-01 (-0.3062570E-03)
number of electron 674.0000008 magnetization 0.1503822
augmentation part 200.1842695 magnetization 0.1049608
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.231346 electrons x Angstroem
Tr[quadrupol] -14410.973128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001566 eV
added-field ion interaction -15.830214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26206E-01 rms(broyden)= 0.26205E-01
rms(prec ) = 0.31145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
22.2283 7.9571 3.1569 3.1569 2.9710 1.7347 1.7347 1.6201 1.3625 1.3625
1.2315 0.8411 0.8411 0.6984 0.6984 0.5947 0.5386 0.5386 0.5094 0.5094
0.4801 0.4801 0.3949 0.3949 0.1312 0.3538 0.3538 0.1660 0.1673 0.1848
0.1810 0.1734 0.1734 0.3187 0.2961 0.2961 0.2765 0.2765 0.2259 0.2259
0.2441 0.2441 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.82044559
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400626.77266452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55290893
PAW double counting = 61733.52637930 -60112.09883664
entropy T*S EENTRO = 0.00127053
eigenvalues EBANDS = -2477.16017616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56201261 eV
energy without entropy = -417.56328314 energy(sigma->0) = -417.56243612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.5057083E-01 (-0.1319698E-03)
number of electron 674.0000008 magnetization -0.0318436
augmentation part 200.1845711 magnetization -0.0448993
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.230215 electrons x Angstroem
Tr[quadrupol] -14410.951861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001550 eV
added-field ion interaction -11.631542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14905E-01 rms(broyden)= 0.14903E-01
rms(prec ) = 0.15727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
22.4855 9.2489 3.1394 3.1394 2.9489 1.8988 1.8988 1.3827 1.3827 1.3894
1.3894 0.8431 0.8431 0.7526 0.7526 0.6342 0.5750 0.5750 0.4993 0.4993
0.4889 0.4889 0.4310 0.4310 0.1384 0.3833 0.3593 0.1661 0.1673 0.1735
0.1735 0.1807 0.1850 0.3165 0.3028 0.3028 0.2775 0.2775 0.2727 0.2260
0.2264 0.2445 0.2445 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.01913306
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400621.97250845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50332939
PAW double counting = 61734.31969842 -60112.89426051
entropy T*S EENTRO = 0.00110764
eigenvalues EBANDS = -2486.15774333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61258344 eV
energy without entropy = -417.61369108 energy(sigma->0) = -417.61295265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10762
total energy-change (2. order) :-0.4798074E-01 (-0.6568610E-04)
number of electron 674.0000008 magnetization -0.0048796
augmentation part 200.1892763 magnetization 0.0115082
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.234598 electrons x Angstroem
Tr[quadrupol] -14410.486371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001610 eV
added-field ion interaction -18.152598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13509E-01 rms(broyden)= 0.13509E-01
rms(prec ) = 0.15824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
21.5891 8.0640 2.8011 2.8011 2.3891 2.2043 1.8214 1.1417 1.1417 1.0102
1.0102 0.7304 0.7304 0.7168 0.7168 0.6786 0.0445 0.5473 0.4791 0.4791
0.4903 0.4564 0.4180 0.3757 0.3378 0.3229 0.3229 0.1632 0.1667 0.1714
0.1714 0.1819 0.2085 0.2858 0.2925 0.2245 0.2639 0.2440 0.2440 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.49801778
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400618.75434877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44825664
PAW double counting = 61732.98763460 -60111.56754323
entropy T*S EENTRO = 0.00113258
eigenvalues EBANDS = -2482.84237413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66056417 eV
energy without entropy = -417.66169675 energy(sigma->0) = -417.66094170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.2349593E-01 (-0.2086755E-04)
number of electron 674.0000008 magnetization 0.0266968
augmentation part 200.1896036 magnetization 0.0330199
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.240839 electrons x Angstroem
Tr[quadrupol] -14410.326411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001697 eV
added-field ion interaction -21.509743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12537E-01 rms(broyden)= 0.12537E-01
rms(prec ) = 0.16168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
21.6415 8.6913 2.8189 2.8189 2.3331 2.3331 1.8399 1.1779 1.1779 1.1165
1.1165 0.7666 0.7666 0.7230 0.7230 0.6300 0.6300 0.0444 0.5082 0.4827
0.4827 0.4440 0.4440 0.3725 0.3602 0.3317 0.3248 0.3248 0.1634 0.1667
0.1715 0.1715 0.1819 0.2082 0.2856 0.2910 0.2251 0.2633 0.2439 0.2439
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.14078558
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400618.82626848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42784354
PAW double counting = 61731.44610616 -60110.01201617
entropy T*S EENTRO = 0.00109561
eigenvalues EBANDS = -2479.43026670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68406011 eV
energy without entropy = -417.68515572 energy(sigma->0) = -417.68442531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11180
total energy-change (2. order) :-0.3462214E-01 (-0.3228719E-04)
number of electron 674.0000008 magnetization 0.0310765
augmentation part 200.1899505 magnetization 0.0275035
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.240296 electrons x Angstroem
Tr[quadrupol] -14410.144334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001689 eV
added-field ion interaction -22.895165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10017E-01 rms(broyden)= 0.10016E-01
rms(prec ) = 0.13444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
21.6642 9.5235 2.8142 2.8142 2.3614 2.3614 1.8751 1.2459 1.2459 1.1822
1.1822 0.7645 0.7645 0.7561 0.7561 0.7016 0.7016 0.0535 0.5202 0.5034
0.5034 0.4609 0.4609 0.3896 0.3709 0.3577 0.3218 0.3218 0.1634 0.1667
0.1712 0.1712 0.1820 0.2083 0.2992 0.2910 0.2822 0.2251 0.2604 0.2439
0.2439 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.75537149
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400616.85754654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39543131
PAW double counting = 61732.72794932 -60111.29942323
entropy T*S EENTRO = 0.00112931
eigenvalues EBANDS = -2480.01025424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71868225 eV
energy without entropy = -417.71981156 energy(sigma->0) = -417.71905868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9680
total energy-change (2. order) :-0.1123738E-01 (-0.1210666E-04)
number of electron 674.0000008 magnetization 0.0337230
augmentation part 200.1905865 magnetization 0.0278211
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.236625 electrons x Angstroem
Tr[quadrupol] -14410.477166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001638 eV
added-field ion interaction -15.485427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69535E-02 rms(broyden)= 0.69530E-02
rms(prec ) = 0.79031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
21.7095 10.0711 2.8192 2.8192 2.3842 2.3842 1.9135 1.2701 1.2701 1.3406
0.9709 0.9709 0.7669 0.7669 0.7542 0.7542 0.6884 0.0518 0.5376 0.5376
0.5215 0.4443 0.4443 0.4174 0.3860 0.3780 0.3352 0.3146 0.3146 0.1627
0.1667 0.1706 0.1706 0.1821 0.2083 0.2941 0.2233 0.2808 0.2723 0.2439
0.2439 0.2435 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.16515990
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400616.13926936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38786288
PAW double counting = 61733.12592681 -60111.70016774
entropy T*S EENTRO = 0.00114468
eigenvalues EBANDS = -2488.13923714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72991963 eV
energy without entropy = -417.73106431 energy(sigma->0) = -417.73030119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8476
total energy-change (2. order) :-0.3575434E-02 (-0.5947020E-05)
number of electron 674.0000008 magnetization 0.0440109
augmentation part 200.1911782 magnetization 0.0365638
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.238855 electrons x Angstroem
Tr[quadrupol] -14410.655920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001669 eV
added-field ion interaction -12.068063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55023E-02 rms(broyden)= 0.55021E-02
rms(prec ) = 0.64652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
21.7423 11.0217 2.7960 2.7960 2.4799 2.4037 1.9360 1.4831 1.2592 1.2592
1.1536 1.1536 0.8094 0.8094 0.7577 0.7577 0.6881 0.5597 0.5597 0.5707
0.5448 0.0520 0.4442 0.4442 0.4091 0.3677 0.3677 0.1621 0.1667 0.1706
0.1706 0.1820 0.3294 0.3075 0.3075 0.2080 0.2976 0.2856 0.2198 0.2657
0.2495 0.2440 0.2440 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.58249358
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400616.01644209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38835980
PAW double counting = 61732.89882290 -60111.47328575
entropy T*S EENTRO = 0.00116784
eigenvalues EBANDS = -2491.68327170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73349507 eV
energy without entropy = -417.73466291 energy(sigma->0) = -417.73388435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8523
total energy-change (2. order) :-0.2581065E-02 (-0.6464085E-05)
number of electron 674.0000008 magnetization 0.0660592
augmentation part 200.1922829 magnetization 0.0551678
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.240183 electrons x Angstroem
Tr[quadrupol] -14410.432406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001688 eV
added-field ion interaction -16.434881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47893E-02 rms(broyden)= 0.47891E-02
rms(prec ) = 0.55248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
15.4785 11.2011 2.6742 2.1396 2.1396 1.8622 1.6810 1.4040 1.4040 1.1203
1.1203 0.7952 0.7952 0.7492 0.6921 0.5982 0.5982 0.0481 0.4535 0.4535
0.4800 0.4800 0.3694 0.3694 0.3472 0.3265 0.3036 0.2992 0.2992 0.1821
0.1623 0.1667 0.1705 0.1705 0.2198 0.2673 0.2448 0.2448 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.21565696
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400616.04335299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38937318
PAW double counting = 61732.29371259 -60110.86693623
entropy T*S EENTRO = 0.00115969
eigenvalues EBANDS = -2487.29434968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73607613 eV
energy without entropy = -417.73723582 energy(sigma->0) = -417.73646269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7788
total energy-change (2. order) :-0.1195120E-02 (-0.3764344E-05)
number of electron 674.0000008 magnetization 0.0391191
augmentation part 200.1929615 magnetization 0.0236499
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.240935 electrons x Angstroem
Tr[quadrupol] -14410.329875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001698 eV
added-field ion interaction -18.642938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43431E-02 rms(broyden)= 0.43429E-02
rms(prec ) = 0.46691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
15.4549 11.3995 2.7859 2.1008 2.1008 2.0928 1.8348 1.4232 1.4232 1.1455
1.1455 0.7894 0.7894 0.8335 0.7318 0.6025 0.6025 0.0465 0.5657 0.5603
0.4512 0.4512 0.3987 0.3687 0.3687 0.1819 0.1626 0.1668 0.1709 0.1700
0.3291 0.2952 0.2952 0.3039 0.3011 0.2203 0.2678 0.2441 0.2441 0.2443
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.00758938
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400616.13744277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39074013
PAW double counting = 61732.15657710 -60110.73072541
entropy T*S EENTRO = 0.00115760
eigenvalues EBANDS = -2484.99382764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73727125 eV
energy without entropy = -417.73842885 energy(sigma->0) = -417.73765712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6888
total energy-change (2. order) :-0.3970643E-03 (-0.1682485E-05)
number of electron 674.0000008 magnetization 0.0152444
augmentation part 200.1937578 magnetization 0.0054921
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.242228 electrons x Angstroem
Tr[quadrupol] -14410.570637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001717 eV
added-field ion interaction -14.406656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26534E-02 rms(broyden)= 0.26532E-02
rms(prec ) = 0.29404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
15.4486 11.8007 2.8356 2.1164 2.1164 2.0891 1.8176 1.4538 1.4538 1.2428
1.2428 0.8155 0.8155 0.9285 0.7647 0.6591 0.5889 0.5889 0.0446 0.5246
0.4514 0.4514 0.4550 0.3979 0.3678 0.3678 0.1816 0.1622 0.1710 0.1667
0.1698 0.3289 0.2966 0.2966 0.3038 0.2941 0.2202 0.2669 0.2441 0.2441
0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.24385283
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400616.23146133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39098568
PAW double counting = 61731.68321341 -60110.25681131
entropy T*S EENTRO = 0.00117222
eigenvalues EBANDS = -2489.13728016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73766831 eV
energy without entropy = -417.73884053 energy(sigma->0) = -417.73805905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6929
total energy-change (2. order) :-0.4120293E-03 (-0.1423624E-05)
number of electron 674.0000008 magnetization 0.0206107
augmentation part 200.1943627 magnetization 0.0158913
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.242791 electrons x Angstroem
Tr[quadrupol] -14410.687841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001725 eV
added-field ion interaction -12.266969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18514E-02 rms(broyden)= 0.18511E-02
rms(prec ) = 0.21646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
15.3239 11.8953 2.8993 2.1840 2.1840 2.1937 2.1937 1.6324 1.4444 1.4444
1.0693 1.0693 0.8087 0.8087 0.7692 0.7108 0.5940 0.5940 0.0429 0.5383
0.5383 0.4505 0.4505 0.3996 0.3675 0.3675 0.1606 0.1814 0.1710 0.1692
0.1667 0.3277 0.3068 0.3068 0.3029 0.2930 0.2204 0.2816 0.2650 0.2433
0.2433 0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.38353149
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400616.11999214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39076599
PAW double counting = 61731.46235969 -60110.03595178
entropy T*S EENTRO = 0.00117289
eigenvalues EBANDS = -2491.38862682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73808034 eV
energy without entropy = -417.73925323 energy(sigma->0) = -417.73847131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6961
total energy-change (2. order) :-0.7187864E-03 (-0.1422607E-05)
number of electron 674.0000008 magnetization 0.0052146
augmentation part 200.1946169 magnetization -0.0004519
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.241437 electrons x Angstroem
Tr[quadrupol] -14410.688486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001705 eV
added-field ion interaction -12.198545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29685E-02 rms(broyden)= 0.29683E-02
rms(prec ) = 0.39912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
15.2236 11.9224 3.1082 2.2210 2.2210 2.3355 2.3355 1.6781 1.4694 1.4694
1.0863 1.0863 0.8110 0.8110 0.8021 0.7132 0.6544 0.5989 0.5989 0.0358
0.5215 0.4478 0.4478 0.4788 0.3953 0.3753 0.1620 0.1803 0.1667 0.1710
0.1694 0.3445 0.3267 0.3009 0.3009 0.3009 0.2869 0.2196 0.2620 0.2620
0.2414 0.2414 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.45197537
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400615.97811341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39104576
PAW double counting = 61731.43915179 -60110.01140182
entropy T*S EENTRO = 0.00118670
eigenvalues EBANDS = -2491.60130388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73879913 eV
energy without entropy = -417.73998583 energy(sigma->0) = -417.73919470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6780
total energy-change (2. order) :-0.4230916E-03 (-0.1000825E-05)
number of electron 674.0000008 magnetization -0.0002398
augmentation part 200.1950879 magnetization -0.0023767
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.241162 electrons x Angstroem
Tr[quadrupol] -14410.617055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001701 eV
added-field ion interaction -13.623734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24694E-02 rms(broyden)= 0.24693E-02
rms(prec ) = 0.35186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
11.4507 11.4507 2.6743 2.6743 2.4085 2.4085 1.9531 0.9540 0.9540 1.0773
1.0773 0.9860 0.9860 0.7912 0.7181 0.7181 0.6350 0.4989 0.4989 0.0462
0.5121 0.5121 0.4071 0.3671 0.3607 0.1620 0.1720 0.1667 0.1684 0.3382
0.2120 0.3105 0.2965 0.2865 0.2730 0.2689 0.2517 0.2419 0.2419 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.02678962
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400615.88948636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39120751
PAW double counting = 61731.35854263 -60109.93163663
entropy T*S EENTRO = 0.00118875
eigenvalues EBANDS = -2490.26448808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73922222 eV
energy without entropy = -417.74041097 energy(sigma->0) = -417.73961847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6147
total energy-change (2. order) :-0.2441735E-03 (-0.7398921E-06)
number of electron 674.0000008 magnetization 0.0019493
augmentation part 200.1951513 magnetization 0.0013106
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.240800 electrons x Angstroem
Tr[quadrupol] -14410.569557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001696 eV
added-field ion interaction -14.321696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84828E-03 rms(broyden)= 0.84771E-03
rms(prec ) = 0.10240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
11.3831 11.3831 2.5773 2.5773 2.6385 2.6385 1.9724 0.9658 0.9658 1.1611
1.1611 1.0251 0.8988 0.8547 0.7449 0.0347 0.5089 0.5089 0.6585 0.6307
0.5649 0.5649 0.4071 0.3991 0.1633 0.1721 0.1685 0.1668 0.3660 0.3545
0.3387 0.2130 0.3099 0.2966 0.2353 0.2493 0.2416 0.2423 0.2707 0.2798
0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.32883299
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400615.62117160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39130270
PAW double counting = 61731.47844688 -60110.05225532
entropy T*S EENTRO = 0.00117432
eigenvalues EBANDS = -2489.83445672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73946640 eV
energy without entropy = -417.74064071 energy(sigma->0) = -417.73985783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5100
total energy-change (2. order) :-0.6600421E-04 (-0.3847882E-06)
number of electron 674.0000008 magnetization -0.0000507
augmentation part 200.1951981 magnetization -0.0011976
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.240190 electrons x Angstroem
Tr[quadrupol] -14410.526274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001688 eV
added-field ion interaction -15.002060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73533E-03 rms(broyden)= 0.73490E-03
rms(prec ) = 0.87103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
11.4943 11.4943 2.7752 2.7752 2.5675 2.5675 2.1082 1.3343 1.3343 0.9670
0.9670 1.0279 0.8383 0.8383 0.7557 0.6965 0.6965 0.5498 0.5498 0.6364
0.0341 0.4655 0.4655 0.4074 0.1614 0.1721 0.1684 0.1667 0.3659 0.3596
0.3387 0.3199 0.3199 0.2113 0.2302 0.2960 0.2880 0.2686 0.2686 0.2489
0.2413 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.64847741
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400615.44682012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39132644
PAW double counting = 61731.54810620 -60110.12190714
entropy T*S EENTRO = 0.00117250
eigenvalues EBANDS = -2489.32854804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73953240 eV
energy without entropy = -417.74070490 energy(sigma->0) = -417.73992323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5653
total energy-change (2. order) :-0.9205192E-04 (-0.4019821E-06)
number of electron 674.0000008 magnetization 0.0001211
augmentation part 200.1953277 magnetization -0.0005077
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.239648 electrons x Angstroem
Tr[quadrupol] -14410.521575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001680 eV
added-field ion interaction -14.968226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60900E-03 rms(broyden)= 0.60847E-03
rms(prec ) = 0.69370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
11.6094 11.6094 2.9170 2.9170 2.5249 2.5249 2.3068 1.4880 1.3995 0.9645
0.9645 0.9948 0.9228 0.9228 0.7592 0.6923 0.6923 0.6306 0.5392 0.5392
0.0350 0.4937 0.4453 0.4453 0.4055 0.3704 0.1616 0.1720 0.1667 0.1683
0.3475 0.3399 0.2099 0.2099 0.3127 0.2955 0.2923 0.2416 0.2416 0.2479
0.2688 0.2688 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.68231964
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400615.26276033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39131905
PAW double counting = 61731.55689173 -60110.13081529
entropy T*S EENTRO = 0.00116859
eigenvalues EBANDS = -2489.54640818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73962445 eV
energy without entropy = -417.74079304 energy(sigma->0) = -417.74001398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3935
total energy-change (2. order) :-0.1219842E-03 (-0.1571347E-06)
number of electron 674.0000008 magnetization 0.0015762
augmentation part 200.1953957 magnetization 0.0010969
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.239193 electrons x Angstroem
Tr[quadrupol] -14410.485525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001674 eV
added-field ion interaction -15.653483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50742E-03 rms(broyden)= 0.50682E-03
rms(prec ) = 0.61622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
11.9646 11.9646 3.4381 2.7032 2.4879 2.4879 2.4577 1.6871 1.4721 0.9851
0.9851 0.9924 0.9924 0.9974 0.7645 0.6630 0.6630 0.0346 0.6322 0.6322
0.5002 0.5002 0.5304 0.5304 0.4070 0.3702 0.1616 0.1667 0.1684 0.1727
0.1788 0.3419 0.3419 0.3264 0.3217 0.2153 0.2959 0.2866 0.2708 0.2708
0.2418 0.2418 0.2462 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.99706831
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400615.20814874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39141624
PAW double counting = 61731.53580315 -60110.10967911
entropy T*S EENTRO = 0.00117273
eigenvalues EBANDS = -2488.91603937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73974644 eV
energy without entropy = -417.74091917 energy(sigma->0) = -417.74013735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) :-0.1173207E-03 (-0.1319408E-06)
number of electron 674.0000008 magnetization -0.0041474
augmentation part 200.1954828 magnetization -0.0048606
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.238579 electrons x Angstroem
Tr[quadrupol] -14410.412769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001665 eV
added-field ion interaction -17.036940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56726E-03 rms(broyden)= 0.56672E-03
rms(prec ) = 0.75612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
11.5628 10.3943 4.3974 2.5538 2.2819 1.8646 1.8646 1.4534 1.4534 1.2365
1.1471 0.8374 0.7692 0.7509 0.7509 0.5070 0.5070 0.5891 0.5891 0.0389
0.5352 0.4067 0.3955 0.3955 0.1603 0.1744 0.1679 0.1666 0.2096 0.3461
0.3359 0.3265 0.3076 0.2935 0.2761 0.2675 0.2559 0.2390 0.2409 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.61361995
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400615.13415425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39150045
PAW double counting = 61731.51827912 -60110.09213100
entropy T*S EENTRO = 0.00117308
eigenvalues EBANDS = -2487.60681145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73986376 eV
energy without entropy = -417.74103684 energy(sigma->0) = -417.74025478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4357
total energy-change (2. order) : 0.3241901E-04 (-0.1325353E-06)
number of electron 674.0000008 magnetization -0.0006048
augmentation part 200.1956324 magnetization -0.0000785
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.238093 electrons x Angstroem
Tr[quadrupol] -14410.372503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001658 eV
added-field ion interaction -17.712623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40298E-03 rms(broyden)= 0.40225E-03
rms(prec ) = 0.51641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
11.6796 10.3754 4.9011 2.6864 2.2409 1.9208 1.9208 1.4325 1.4325 1.3684
1.2312 0.8570 0.8570 0.7682 0.5202 0.5202 0.6738 0.5944 0.5944 0.0391
0.5710 0.4249 0.4249 0.3981 0.1603 0.1744 0.1679 0.1666 0.2043 0.3570
0.3389 0.3290 0.3085 0.2999 0.2775 0.2775 0.2679 0.2340 0.2412 0.2445
0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.93794352
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400614.97394467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39120124
PAW double counting = 61731.48304460 -60110.05707489
entropy T*S EENTRO = 0.00117509
eigenvalues EBANDS = -2487.09083659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73983134 eV
energy without entropy = -417.74100643 energy(sigma->0) = -417.74022303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) :-0.7865574E-04 (-0.5552738E-07)
number of electron 674.0000008 magnetization -0.0013896
augmentation part 200.1956548 magnetization -0.0016587
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.237730 electrons x Angstroem
Tr[quadrupol] -14410.370292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001653 eV
added-field ion interaction -17.685642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20959E-03 rms(broyden)= 0.20820E-03
rms(prec ) = 0.24022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
11.7587 10.3873 5.0307 2.6611 2.2447 1.9688 1.9688 1.4675 1.4675 1.4140
1.2773 0.8967 0.8967 0.7719 0.5199 0.5199 0.6461 0.6461 0.5949 0.5949
0.0385 0.5431 0.4189 0.4049 0.3952 0.1592 0.1665 0.1678 0.1746 0.2035
0.2035 0.3438 0.3290 0.3218 0.2997 0.2997 0.2721 0.2721 0.2389 0.2579
0.2526 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.96493028
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400614.89772317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39120726
PAW double counting = 61731.51526087 -60110.08936800
entropy T*S EENTRO = 0.00116978
eigenvalues EBANDS = -2487.19404738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73990999 eV
energy without entropy = -417.74107977 energy(sigma->0) = -417.74029992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4172188E-04 (-0.3950409E-07)
number of electron 674.0000008 magnetization -0.0005801
augmentation part 200.1957104 magnetization -0.0006133
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.237480 electrons x Angstroem
Tr[quadrupol] -14410.334303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001650 eV
added-field ion interaction -18.375565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16405E-03 rms(broyden)= 0.16229E-03
rms(prec ) = 0.19303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
11.6453 10.4050 5.6874 2.6258 2.2800 2.1833 1.8178 1.8178 1.3780 1.3780
1.3096 1.0958 0.7951 0.7951 0.7757 0.6831 0.5150 0.5150 0.5861 0.5861
0.5909 0.0386 0.4639 0.4089 0.3918 0.3562 0.1620 0.1664 0.1679 0.1749
0.1802 0.2074 0.3351 0.3224 0.3184 0.2979 0.2979 0.2724 0.2724 0.2386
0.2439 0.2571 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.27501007
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400614.86121114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39121034
PAW double counting = 61731.50128225 -60110.07547121
entropy T*S EENTRO = 0.00117270
eigenvalues EBANDS = -2486.54060507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73995172 eV
energy without entropy = -417.74112441 energy(sigma->0) = -417.74034261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3052
total energy-change (2. order) :-0.4893126E-04 (-0.3544825E-07)
number of electron 674.0000008 magnetization 0.0000801
augmentation part 200.1957450 magnetization -0.0000547
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.237275 electrons x Angstroem
Tr[quadrupol] -14410.334390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001647 eV
added-field ion interaction -18.359670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12768E-03 rms(broyden)= 0.12541E-03
rms(prec ) = 0.15669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
11.5175 10.4272 6.2117 2.7678 2.6101 2.2748 1.8406 1.8406 1.3931 1.3931
1.3228 1.1767 0.8420 0.8420 0.7740 0.6535 0.6535 0.5139 0.5139 0.5774
0.5774 0.0387 0.5274 0.4286 0.4080 0.3994 0.1619 0.1752 0.1742 0.1662
0.1679 0.2169 0.2202 0.3432 0.3264 0.3214 0.3033 0.3033 0.2765 0.2723
0.2438 0.2485 0.2556 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.29090846
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400614.83232399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39126048
PAW double counting = 61731.50473778 -60110.07898978
entropy T*S EENTRO = 0.00117014
eigenvalues EBANDS = -2486.58542408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74000065 eV
energy without entropy = -417.74117078 energy(sigma->0) = -417.74039069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2810
total energy-change (2. order) :-0.3396230E-04 (-0.2253834E-07)
number of electron 674.0000008 magnetization -0.0004771
augmentation part 200.1957654 magnetization -0.0006947
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.237090 electrons x Angstroem
Tr[quadrupol] -14410.334025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001644 eV
added-field ion interaction -18.345400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89024E-04 rms(broyden)= 0.85750E-04
rms(prec ) = 0.98950E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9941
9.1390 3.1166 2.8926 2.3561 1.9717 1.9717 1.5451 1.4529 1.4529 1.1040
1.1040 0.9815 0.8873 0.7787 0.7481 0.6694 0.6694 0.6220 0.0373 0.5549
0.4428 0.4256 0.4102 0.3985 0.1660 0.1676 0.1725 0.1828 0.1784 0.3541
0.3467 0.3278 0.3055 0.3017 0.2378 0.2467 0.2527 0.2527 0.2703 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.30518111
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400614.80271764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39128928
PAW double counting = 61731.51598408 -60110.09031003
entropy T*S EENTRO = 0.00117152
eigenvalues EBANDS = -2486.62929327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74003461 eV
energy without entropy = -417.74120613 energy(sigma->0) = -417.74042512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3083
total energy-change (2. order) :-0.1771230E-04 (-0.2662528E-07)
number of electron 674.0000008 magnetization -0.0005308
augmentation part 200.1957719 magnetization -0.0005617
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.237647 electrons x Angstroem
Tr[quadrupol] -14411.016219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001652 eV
added-field ion interaction -4.916562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54128E-03 rms(broyden)= 0.54072E-03
rms(prec ) = 0.79259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9915
9.1415 3.1252 2.9371 2.5247 2.0579 1.9511 1.5478 1.4589 1.4589 1.1295
1.0491 1.0491 0.8893 0.7765 0.7487 0.7487 0.0086 0.6876 0.5705 0.5705
0.5547 0.4433 0.4175 0.3990 0.3866 0.1660 0.1678 0.1724 0.1830 0.1783
0.3519 0.3438 0.3252 0.3011 0.3011 0.2381 0.2700 0.2700 0.2469 0.2511
0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.73401106
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400614.78926733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39127190
PAW double counting = 61731.52282143 -60110.09720190
entropy T*S EENTRO = 0.00116813
eigenvalues EBANDS = -2500.07151597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74005232 eV
energy without entropy = -417.74122045 energy(sigma->0) = -417.74044170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2325
total energy-change (2. order) :-0.5861511E-07 (-0.3432882E-08)
number of electron 674.0000008 magnetization -0.0005308
augmentation part 200.1957719 magnetization -0.0005617
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.237778 electrons x Angstroem
Tr[quadrupol] -14411.340158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001654 eV
added-field ion interaction 1.465695 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11626613
Ewald energy TEWEN = 350670.61802704
-Hartree energ DENC = -400614.79738403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39128475
PAW double counting = 61731.52445979 -60110.09884183
entropy T*S EENTRO = 0.00116823
eigenvalues EBANDS = -2506.44566578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74005238 eV
energy without entropy = -417.74122061 energy(sigma->0) = -417.74044179
--------------------------------------------------------------------------------------------------------
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 -73.7930 2 -73.7896 3 -73.7993 4 -73.7829 5 -73.7944
6 -73.7703 7 -73.7894 8 -73.7896 9 -73.7765 10 -73.7872
11 -73.7873 12 -73.7917 13 -73.7754 14 -73.7839 15 -73.7878
16 -73.7737 17 -74.3082 18 -74.3030 19 -74.3125 20 -74.3008
21 -74.3033 22 -74.3047 23 -74.3008 24 -74.2845 25 -74.3093
26 -74.3146 27 -74.2984 28 -74.2895 29 -74.3191 30 -74.3122
31 -74.2809 32 -74.3165 33 -74.3162 34 -74.2867 35 -74.3288
36 -74.3055 37 -74.2938 38 -74.3048 39 -74.3021 40 -74.3006
41 -74.3030 42 -74.3189 43 -74.3120 44 -74.2989 45 -74.2967
46 -74.3056 47 -74.3072 48 -74.2953 49 -73.9355 50 -73.7620
51 -73.9829 52 -73.7745 53 -73.7925 54 -73.8079 55 -73.7951
56 -73.8161 57 -73.7742 58 -73.7894 59 -73.8020 60 -73.7989
61 -73.8244 62 -73.7765 63 -73.8241 64 -73.8177 65 -41.1375
66 -40.9432 67 -39.8751 68 -40.3302 69 -77.6660 70 -76.8175
71 -76.7379 72 -76.7535 73 -95.0025
E-fermi : -0.1395 XC(G=0): -5.1538 alpha+bet : -5.3816
Fermi energy: -0.1395213603
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5439 1.00000
2 -22.2189 1.00000
3 -21.2400 1.00000
4 -21.1310 1.00000
5 -10.6927 1.00000
6 -9.9333 1.00000
7 -9.7346 1.00000
8 -9.2109 1.00000
9 -8.3804 1.00000
10 -7.9056 1.00000
11 -7.8983 1.00000
12 -7.8948 1.00000
13 -7.8928 1.00000
14 -7.8900 1.00000
15 -7.8858 1.00000
16 -7.3820 1.00000
17 -7.2598 1.00000
18 -7.2118 1.00000
19 -6.9719 1.00000
20 -6.9671 1.00000
21 -6.9615 1.00000
22 -6.8517 1.00000
23 -6.8288 1.00000
24 -6.8211 1.00000
25 -6.8207 1.00000
26 -6.8192 1.00000
27 -6.8119 1.00000
28 -6.8056 1.00000
29 -6.8034 1.00000
30 -6.8004 1.00000
31 -6.7945 1.00000
32 -6.7837 1.00000
33 -6.6730 1.00000
34 -6.3634 1.00000
35 -6.3583 1.00000
36 -6.3543 1.00000
37 -6.0760 1.00000
38 -6.0674 1.00000
39 -6.0616 1.00000
40 -6.0609 1.00000
41 -6.0574 1.00000
42 -6.0536 1.00000
43 -6.0516 1.00000
44 -6.0515 1.00000
45 -6.0493 1.00000
46 -6.0472 1.00000
47 -6.0451 1.00000
48 -6.0449 1.00000
49 -6.0426 1.00000
50 -6.0414 1.00000
51 -6.0397 1.00000
52 -5.9637 1.00000
53 -5.9583 1.00000
54 -5.9572 1.00000
55 -5.9034 1.00000
56 -5.9018 1.00000
57 -5.8921 1.00000
58 -5.8849 1.00000
59 -5.8844 1.00000
60 -5.8810 1.00000
61 -5.7424 1.00000
62 -5.7150 1.00000
63 -5.7024 1.00000
64 -5.7003 1.00000
65 -5.6950 1.00000
66 -5.6947 1.00000
67 -5.5892 1.00000
68 -5.5739 1.00000
69 -5.5695 1.00000
70 -5.5681 1.00000
71 -5.5647 1.00000
72 -5.5639 1.00000
73 -5.4706 1.00000
74 -5.2323 1.00000
75 -5.2238 1.00000
76 -5.2219 1.00000
77 -5.2189 1.00000
78 -5.2170 1.00000
79 -5.2156 1.00000
80 -5.1433 1.00000
81 -5.1311 1.00000
82 -5.1279 1.00000
83 -5.0994 1.00000
84 -5.0611 1.00000
85 -5.0601 1.00000
86 -5.0580 1.00000
87 -5.0545 1.00000
88 -5.0257 1.00000
89 -5.0255 1.00000
90 -5.0222 1.00000
91 -5.0182 1.00000
92 -5.0148 1.00000
93 -5.0128 1.00000
94 -5.0085 1.00000
95 -4.8051 1.00000
96 -4.6404 1.00000
97 -4.6148 1.00000
98 -4.6127 1.00000
99 -4.6080 1.00000
100 -4.6016 1.00000
101 -4.5901 1.00000
102 -4.5674 1.00000
103 -4.5622 1.00000
104 -4.5605 1.00000
105 -4.5549 1.00000
106 -4.5524 1.00000
107 -4.5466 1.00000
108 -4.5446 1.00000
109 -4.5433 1.00000
110 -4.5416 1.00000
111 -4.5353 1.00000
112 -4.5290 1.00000
113 -4.4936 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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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) -37.64453
E6 (eV) : -19.8980
E8 (eV) : -17.7465
% 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 386368.13758385550.98884************ -288.01643 129.97735 171.07103
Hartree396591.00489395939.47460************ -149.16546 106.64308 178.00433
E(xc) -2990.24907 -2990.91120 -3010.25353 -0.53821 0.09406 -0.12196
Local ************************800969.75529 413.70823 -230.86707 -349.23775
n-local 306.73018 306.81074 241.37815 -0.73622 -0.50214 -0.60696
augment 3335.69037 3336.52554 3452.07652 0.98280 -0.80168 -0.09834
Kinetic 9845.97006 9852.68795 10183.36987 23.59628 -5.12445 1.02176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61688 -39.54875 -26.59957 0.00921 -0.01105 -0.03678
-------------------------------------------------------------------------------------
Total -66.89550 -66.78394 -0.88919 -0.15981 -0.59190 -0.00468
in kB -34.65568 -34.59789 -0.46065 -0.08279 -0.30664 -0.00243
external pressure = -23.24 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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0.758E+02 0.206E+03 -.154E+04 -.796E+02 -.213E+03 0.154E+04 0.389E+01 0.680E+01 -.250E+01 0.671E-04 0.214E-04 0.609E-02
-----------------------------------------------------------------------------------------------
-.340E+02 0.733E+01 0.307E+01 -.298E-12 -.171E-12 0.227E-11 0.340E+02 -.733E+01 -.163E+01 0.701E-03 0.354E-03 -.145E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05058 6.38734 29.05029 0.000137 -0.000697 -0.006449
9.66596 8.78531 29.04764 0.000086 0.001315 -0.008373
8.28146 6.38773 29.05186 0.002159 0.000950 -0.008171
6.89437 8.78727 29.04515 0.000908 0.001739 -0.009918
12.43827 3.98473 0.00228 -0.001008 0.001731 0.001223
11.05167 1.58614 29.04881 -0.000510 0.002523 -0.002880
9.66661 3.98519 29.04688 0.001798 0.000446 -0.006512
2.73680 1.58726 0.00200 0.003806 0.000481 0.008084
15.20913 8.78825 29.04800 -0.002613 0.003224 -0.018673
13.82220 6.38683 29.05231 -0.002033 -0.001576 -0.007615
12.43768 8.78661 29.04723 -0.000355 -0.000632 -0.009942
5.50913 6.38733 0.00041 -0.002467 0.001861 -0.016286
8.28172 1.58457 29.04869 0.001673 -0.001500 -0.006522
6.89477 3.98552 29.05196 -0.000259 -0.002722 -0.018415
5.50785 1.58440 0.00118 -0.002979 -0.000401 -0.000170
4.12149 3.98538 29.05195 -0.002461 -0.002448 0.006929
12.43741 7.18264 2.29211 -0.000919 -0.000130 -0.002745
11.05366 4.78430 2.29132 0.001352 0.001400 0.003975
9.66699 7.18422 2.29762 0.003927 0.000659 -0.003358
13.82768 4.78109 2.30375 0.004352 0.000351 0.014910
11.05085 9.58488 2.29186 0.000037 -0.003387 0.000380
4.12395 2.38884 2.30725 0.003548 0.001630 0.020717
8.28309 9.58679 2.28874 0.005384 -0.003077 0.003270
12.44972 2.38943 2.30430 0.001754 0.000086 0.004644
8.28105 4.78408 2.29019 0.005829 -0.003135 -0.016722
6.89622 7.18472 2.29185 0.001247 0.007111 -0.020359
5.50702 4.78252 2.29546 -0.000495 -0.000117 -0.003459
15.20893 7.18082 2.28923 -0.000289 0.002602 -0.005753
9.66879 2.38453 2.29326 0.005885 -0.001712 -0.006136
13.82366 9.58689 2.29171 0.002965 0.002585 -0.004777
6.88915 2.38584 2.29279 0.001495 -0.003376 -0.002384
16.59825 9.58871 2.28832 0.000713 0.009846 -0.013111
5.50094 3.18294 4.56374 -0.004218 0.012236 -0.003016
4.12575 5.58080 4.55885 0.001875 -0.001480 -0.008470
2.75577 3.18854 4.59341 -0.000030 0.008591 0.006683
12.43538 5.57873 4.55208 0.005374 0.006128 -0.004801
6.89780 0.78182 4.55024 -0.006163 0.007481 -0.010207
11.05553 7.98118 4.54986 0.001587 -0.000036 -0.010886
4.12257 0.77539 4.55377 -0.001473 0.001498 -0.004169
13.82745 7.98563 4.54245 0.005089 0.000316 -0.017148
9.66687 5.57575 4.55481 0.008183 -0.004227 -0.019790
8.28541 3.17299 4.53913 0.000827 0.000895 -0.020004
6.90215 5.58581 4.54188 -0.002937 0.009650 -0.031852
11.05842 3.17671 4.54849 0.011792 0.000879 -0.005174
8.27920 7.98230 4.54998 0.003506 0.015325 -0.023797
1.35353 0.78362 4.54883 0.011308 0.011740 -0.003940
5.50716 7.99089 4.53618 -0.000334 0.014008 -0.030089
9.66958 0.78150 4.55319 0.007266 0.006019 -0.014508
6.91011 3.96876 6.78701 -0.014927 0.022265 -0.014251
5.51157 1.55640 6.84609 -0.006425 0.005591 0.013181
4.11494 3.99278 6.91074 -0.043539 -0.010159 0.026305
8.28728 1.56649 6.85917 -0.004667 0.007802 0.000373
5.52357 6.40700 6.81595 -0.003515 0.013245 -0.008169
15.21156 8.78009 6.85070 0.003507 0.015609 -0.001958
13.81136 6.39380 6.83258 -0.007285 0.024291 0.018299
12.43962 8.77477 6.84840 -0.003163 0.005632 0.011754
2.73481 1.56004 6.85331 -0.001442 0.013494 0.037375
12.42399 3.97546 6.85267 -0.009340 0.012799 0.031502
11.05340 1.57263 6.85139 0.006101 0.009199 0.017497
9.67730 3.97413 6.85319 0.003188 0.003424 -0.012517
9.66752 8.76969 6.84965 0.005541 0.017860 0.018971
8.29439 6.38077 6.86413 0.001200 0.019683 -0.038810
6.89945 8.77622 6.84745 0.001107 0.016733 0.001504
11.04931 6.37508 6.85199 0.013953 0.013009 0.016531
7.62480 3.52498 9.38629 0.106987 -0.037734 -0.237335
7.56619 5.07724 9.17396 0.160672 0.151594 -0.119191
5.33688 4.38067 9.34202 -0.027698 -0.088956 -0.054747
4.15942 5.39790 9.30267 -0.127921 -0.112866 -0.098908
7.01794 4.29227 9.39050 -0.014193 -0.348066 0.149954
4.35312 4.43943 9.22048 -0.189576 -0.036321 0.041154
8.71375 4.29728 11.63452 -0.149762 0.125749 0.233329
6.54432 5.52491 11.95926 0.139452 0.097169 0.166870
7.29282 4.28477 11.94917 0.087426 -0.045698 0.137052
-----------------------------------------------------------------------------------
total drift: 0.000735 0.000058 -0.007427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3845837957 eV
energy without entropy= -455.3857520286 energy(sigma->0) = -455.38497321
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.791
6 0.375 0.213 7.204 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.214 7.202 7.791
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.197 7.835
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.366 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
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 0.273 7.200 7.837
32 0.365 0.273 7.195 7.834
33 0.366 0.275 7.195 7.836
34 0.365 0.273 7.199 7.837
35 0.366 0.274 7.191 7.831
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.835
42 0.367 0.275 7.197 7.838
43 0.366 0.275 7.198 7.840
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.200 7.837
46 0.365 0.273 7.198 7.836
47 0.366 0.274 7.199 7.839
48 0.366 0.273 7.199 7.838
49 0.370 0.227 7.211 7.807
50 0.374 0.212 7.211 7.797
51 0.352 0.225 7.183 7.760
52 0.376 0.215 7.207 7.798
53 0.377 0.217 7.217 7.811
54 0.376 0.216 7.201 7.793
55 0.377 0.217 7.210 7.804
56 0.376 0.217 7.200 7.793
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.206 7.795
59 0.376 0.215 7.201 7.793
60 0.377 0.217 7.206 7.799
61 0.377 0.217 7.199 7.793
62 0.378 0.217 7.209 7.805
63 0.377 0.217 7.200 7.793
64 0.377 0.217 7.200 7.794
65 1.159 0.628 0.353 2.140
66 1.151 0.632 0.351 2.133
67 1.153 0.708 0.347 2.208
68 1.167 0.621 0.348 2.136
69 0.147 0.643 0.000 0.791
70 0.147 0.638 0.000 0.786
71 0.155 0.623 0.000 0.778
72 0.155 0.623 0.000 0.778
73 0.521 0.695 0.111 1.328
--------------------------------------------------
tot 29.44 21.44 462.34 513.22
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): 5534.404
User time (sec): 5236.329
System time (sec): 298.075
Elapsed time (sec): 5540.123
Maximum memory used (kb): 212532.
Average memory used (kb): N/A
Minor page faults: 560760
Major page faults: 6
Voluntary context switches: 3549