./iterations/neb1_max1_image03_iter10_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 05:40:28
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.79
4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.80
5 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.79
20 2.80
6 0.915 0.166 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.79
24 2.81
7 0.665 0.416 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.79 29 2.79
18 2.80
8 0.165 0.166 0.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.79
22 2.80
9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79
28 2.80
10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.80
11 0.665 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.79 21 2.80
17 2.80
12 0.165 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.80
14 0.415 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79
27 2.80
15 0.415 0.166 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.80
16 0.165 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.80
17 0.749 0.749 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 2.77 10 2.79 1 2.79 11 2.80
18 0.749 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.79 7 2.80
19 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 18 2.77 25 2.77 26 2.77
23 2.77 1 2.79 3 2.79 2 2.80
20 0.999 0.499 0.079- 36 2.76 24 2.76 34 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.80
21 0.499 0.999 0.079- 37 2.77 38 2.77 39 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.80 8 2.80 15 2.80
23 0.249 0.999 0.079- 45 2.76 46 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.79 2 2.79 4 2.80
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.79 35 2.80 6 2.81
25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 18 2.77 31 2.77 26 2.77
27 2.77 7 2.79 14 2.79 3 2.79
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.249 0.499 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.749 0.249 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 7 2.79 13 2.79
30 0.749 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.77
28 2.78 13 2.79 9 2.79 11 2.79
31 0.498 0.249 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.79 13 2.80
32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.79 9 2.79
33 0.331 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 36 2.77 40 2.78 43 2.78 53 2.78
47 2.78 28 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.80
36 0.832 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 22 2.76 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.77 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.81 56 2.81
41 0.583 0.581 0.156- 18 2.76 19 2.77 43 2.77 36 2.77 25 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.583 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.77 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 23 2.76 43 2.77 39 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 32 2.77 47 2.77 48 2.77 45 2.77
35 2.78 57 2.80 63 2.80 59 2.81
47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 29 2.77 32 2.77 40 2.77 30 2.77 46 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 43 2.77 52 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80
33 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.79 57 2.79 50 2.80 49 2.80 35 2.80
53 2.81 34 2.84 33 2.84
52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 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 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 36 2.79 58 2.79 40 2.80 53 2.80
34 2.80
56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 37 2.81
40 2.81
57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.80
58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.916 0.165 0.236- 58 2.76 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 49 2.77 59 2.77 64 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.81
61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80
45 2.81
62 0.416 0.665 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.499 0.359 0.323- 69 0.99 66 1.56 67 2.41 49 2.73
66 0.412 0.520 0.316- 69 0.99 65 1.56 67 2.32 49 2.65
67 0.252 0.444 0.322- 70 1.00 68 1.58 66 2.32 65 2.41 51 2.71
68 0.088 0.541 0.320- 70 0.98 67 1.58 51 2.67
69 0.407 0.441 0.330- 65 0.99 66 0.99
70 0.163 0.444 0.316- 68 0.98 67 1.00
71 0.552 0.456 0.405-
72 0.295 0.587 0.421-
73 0.421 0.455 0.412-
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
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665059730 0.665759730 0.999806270
0.415218670 0.915604990 0.999746090
0.415202070 0.665791670 0.999770930
0.165103500 0.915802780 0.999629390
0.915189590 0.415654620 0.000006070
0.915104150 0.165771330 0.999772090
0.665256060 0.415621910 0.999704970
0.165154020 0.165803810 0.000051390
0.914981790 0.915861610 0.999636580
0.915034180 0.665725070 0.999851780
0.665147560 0.915671040 0.999700540
0.165068090 0.665783730 0.999747400
0.665316390 0.165566360 0.999742920
0.415223490 0.415586960 0.999747330
0.415175340 0.165587440 0.999960170
0.165103170 0.415601890 0.999983030
0.748633160 0.748773140 0.078572280
0.748726800 0.498971380 0.078589850
0.498691390 0.748880720 0.078657880
0.999009410 0.498717250 0.078999190
0.498544660 0.998850730 0.078597460
0.248478440 0.249334580 0.079122190
0.248757890 0.999068000 0.078526850
0.999197770 0.249407730 0.078953380
0.498698490 0.498894690 0.078374240
0.248609690 0.749075010 0.078370500
0.248501360 0.498816860 0.078628740
0.998681240 0.748650260 0.078440990
0.748840030 0.248919070 0.078555140
0.748517110 0.999106350 0.078525350
0.498139470 0.249076520 0.078584790
0.998518330 0.999373790 0.078396230
0.330994330 0.332339170 0.156716140
0.082392260 0.581696400 0.156683430
0.083091340 0.332815250 0.157694220
0.832057920 0.581891680 0.156379290
0.582256780 0.082183860 0.156163740
0.582450130 0.831929480 0.156221900
0.332267700 0.081586620 0.156413950
0.832309690 0.832337850 0.155937920
0.582560240 0.581476120 0.156222850
0.582932640 0.331260460 0.155735090
0.332280510 0.582639620 0.155730300
0.832967800 0.331578800 0.156157790
0.331925050 0.832282460 0.156085670
0.082072440 0.082496430 0.156184260
0.081486940 0.832957110 0.155649640
0.832334320 0.082152340 0.156320060
0.416894400 0.414754970 0.233294410
0.417063340 0.162878730 0.235296690
0.164131700 0.415232100 0.237621650
0.666276960 0.164418030 0.235683120
0.165402290 0.667630530 0.234397350
0.915592200 0.915386610 0.235391550
0.913529240 0.666969400 0.235116320
0.665863980 0.914847660 0.235433990
0.166026810 0.163065160 0.235698850
0.913730920 0.415124530 0.235681180
0.915773940 0.164736440 0.235591840
0.666350610 0.414776200 0.235376350
0.416100580 0.914378040 0.235520550
0.416280720 0.665457630 0.235499390
0.165900480 0.915020620 0.235285850
0.665403060 0.665078770 0.235582770
0.498742500 0.359443960 0.323115920
0.411563600 0.520294400 0.315662850
0.251860290 0.444494220 0.321847870
0.088452190 0.540925720 0.319550400
0.406780860 0.441012920 0.329680430
0.163242580 0.443592670 0.316094240
0.551786340 0.456111650 0.404500790
0.295164380 0.586624870 0.421390730
0.420987100 0.455328910 0.412417990
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)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 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
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66505973 0.66575973 0.99980627
0.41521867 0.91560499 0.99974609
0.41520207 0.66579167 0.99977093
0.16510350 0.91580278 0.99962939
0.91518959 0.41565462 0.00000607
0.91510415 0.16577133 0.99977209
0.66525606 0.41562191 0.99970497
0.16515402 0.16580381 0.00005139
0.91498179 0.91586161 0.99963658
0.91503418 0.66572507 0.99985178
0.66514756 0.91567104 0.99970054
0.16506809 0.66578373 0.99974740
0.66531639 0.16556636 0.99974292
0.41522349 0.41558696 0.99974733
0.41517534 0.16558744 0.99996017
0.16510317 0.41560189 0.99998303
0.74863316 0.74877314 0.07857228
0.74872680 0.49897138 0.07858985
0.49869139 0.74888072 0.07865788
0.99900941 0.49871725 0.07899919
0.49854466 0.99885073 0.07859746
0.24847844 0.24933458 0.07912219
0.24875789 0.99906800 0.07852685
0.99919777 0.24940773 0.07895338
0.49869849 0.49889469 0.07837424
0.24860969 0.74907501 0.07837050
0.24850136 0.49881686 0.07862874
0.99868124 0.74865026 0.07844099
0.74884003 0.24891907 0.07855514
0.74851711 0.99910635 0.07852535
0.49813947 0.24907652 0.07858479
0.99851833 0.99937379 0.07839623
0.33099433 0.33233917 0.15671614
0.08239226 0.58169640 0.15668343
0.08309134 0.33281525 0.15769422
0.83205792 0.58189168 0.15637929
0.58225678 0.08218386 0.15616374
0.58245013 0.83192948 0.15622190
0.33226770 0.08158662 0.15641395
0.83230969 0.83233785 0.15593792
0.58256024 0.58147612 0.15622285
0.58293264 0.33126046 0.15573509
0.33228051 0.58263962 0.15573030
0.83296780 0.33157880 0.15615779
0.33192505 0.83228246 0.15608567
0.08207244 0.08249643 0.15618426
0.08148694 0.83295711 0.15564964
0.83233432 0.08215234 0.15632006
0.41689440 0.41475497 0.23329441
0.41706334 0.16287873 0.23529669
0.16413170 0.41523210 0.23762165
0.66627696 0.16441803 0.23568312
0.16540229 0.66763053 0.23439735
0.91559220 0.91538661 0.23539155
0.91352924 0.66696940 0.23511632
0.66586398 0.91484766 0.23543399
0.16602681 0.16306516 0.23569885
0.91373092 0.41512453 0.23568118
0.91577394 0.16473644 0.23559184
0.66635061 0.41477620 0.23537635
0.41610058 0.91437804 0.23552055
0.41628072 0.66545763 0.23549939
0.16590048 0.91502062 0.23528585
0.66540306 0.66507877 0.23558277
0.49874250 0.35944396 0.32311592
0.41156360 0.52029440 0.31566285
0.25186029 0.44449422 0.32184787
0.08845219 0.54092572 0.31955040
0.40678086 0.44101292 0.32968043
0.16324258 0.44359267 0.31609424
0.55178634 0.45611165 0.40450079
0.29516438 0.58662487 0.42139073
0.42098710 0.45532891 0.41241799
position of ions in cartesian coordinates (Angst):
11.06405628 6.39231663 29.04678204
9.67909814 8.79121512 29.04503366
8.29408649 6.39262331 29.04575532
6.90719275 8.79311421 29.04164325
12.45077584 3.99092318 0.00017635
11.06461309 1.59165955 29.04578903
9.67960651 3.99060912 29.04383903
2.75017118 1.59197140 0.00149300
15.22134435 8.79367907 29.04185213
13.83530582 6.39198384 29.04810421
12.45040085 8.79184931 29.04371033
5.52083210 6.39254707 29.04507172
8.29410498 1.58969152 29.04494157
6.90732671 3.99027354 29.04506969
5.52093307 1.58989392 29.05125320
4.13435054 3.99041690 29.05191734
12.45080720 7.18937296 2.28271412
11.06708185 4.79089213 2.28322457
9.68032420 7.19040589 2.28520101
13.84053131 4.78845209 2.29511689
11.06439363 9.59050217 2.28344566
4.13702931 2.39399518 2.29869033
8.29623716 9.59258830 2.28139427
12.46058482 2.39469753 2.29378600
8.29461789 4.79015579 2.27696058
6.90877048 7.19227137 2.27685193
5.52027593 4.78940850 2.28435442
15.22238403 7.18819312 2.27889983
9.68218478 2.39000564 2.28221616
13.83723016 9.59295652 2.28135069
6.90356560 2.39151741 2.28307757
16.61045118 9.59552435 2.27759944
5.51200650 3.19096681 4.55298161
4.13807955 5.58517947 4.55203130
2.76617001 3.19553791 4.58139719
12.45063015 5.58705445 4.54319530
6.91100470 0.78909137 4.53693306
11.06932559 7.98780163 4.53862275
4.13609004 0.78335694 4.54420226
13.84175728 7.99172261 4.53037244
9.68217073 5.58306444 4.53865035
8.29924153 3.18060954 4.52447974
6.91379424 5.59423583 4.52434058
11.07312100 3.18366609 4.53676020
8.29373586 7.99119078 4.53466494
1.36724374 0.79209252 4.53752921
5.52089351 7.99766845 4.52199721
9.68341460 0.78878873 4.54147453
6.92123982 3.98228516 6.77776493
5.52684954 1.56388614 6.83593599
4.12153004 3.98686634 6.90348169
8.29838901 1.57866579 6.84716272
5.53477498 6.41027919 6.80980800
15.22547876 8.78911834 6.83869191
13.82551859 6.40393133 6.83069581
12.45377936 8.78394359 6.83992489
2.74466615 1.56567616 6.84761971
12.43166519 3.98583351 6.84710636
11.06630212 1.58172301 6.84451081
9.68705352 3.98248900 6.83825031
9.68207425 8.77943452 6.84243967
8.30419364 6.38941601 6.84182492
6.91169292 8.78560427 6.83562107
11.06408787 6.38577837 6.84424731
7.52206770 3.45121446 9.38729630
7.44719032 4.99562590 9.17076665
5.25638122 4.26782767 9.35045639
3.97925517 5.19371828 9.28370935
6.95467165 4.23440184 9.57801114
4.26888785 4.25917140 9.18329957
8.64603193 4.37937285 11.75172294
6.52438346 5.63250035 12.24241641
7.19153478 4.37185734 11.98173669
--------------------------------------------------------------------------------------------------------
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 4717 (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 : 9008
total energy-change (2. order) : 0.4215221E+04 (-0.2538181E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14400.314148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010913 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64128937
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400456.82789582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50683851
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00013220
eigenvalues EBANDS = 2460.80051206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.22100057 eV
energy without entropy = 4215.22086837 energy(sigma->0) = 4215.22095651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4321464E+04 (-0.3923742E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14400.314148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010913 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64128937
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400456.82789582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50683851
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00435726
eigenvalues EBANDS = -1860.66778378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.24307020 eV
energy without entropy = -106.24742746 energy(sigma->0) = -106.24452262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3209353E+03 (-0.3002138E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14400.314148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010913 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64128937
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400456.82789582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50683851
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01366136
eigenvalues EBANDS = -2181.61235264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.17833496 eV
energy without entropy = -427.19199633 energy(sigma->0) = -427.18288875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8513390E+01 (-0.8410148E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14400.314148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010913 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64128937
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400456.82789582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50683851
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01460708
eigenvalues EBANDS = -2190.12668809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.69172470 eV
energy without entropy = -435.70633178 energy(sigma->0) = -435.69659372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2879159E+00 (-0.2872034E+00)
number of electron 674.0000007 magnetization 69.8773157
augmentation part 188.3450525 magnetization 53.6265646
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14400.314148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99449E+01 rms(broyden)= 0.99445E+01
rms(prec ) = 0.10020E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64128937
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400456.82789582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50683851
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01449829
eigenvalues EBANDS = -2190.41449520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.97964060 eV
energy without entropy = -435.99413889 energy(sigma->0) = -435.98447336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4685424E+02 (-0.1082189E+02)
number of electron 674.0000007 magnetization 67.2290460
augmentation part 199.6558394 magnetization 50.6355069
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.850786 electrons x Angstroem
Tr[quadrupol] -14387.390232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021176 eV
added-field ion interaction 43.096310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73073E+01 rms(broyden)= 0.73065E+01
rms(prec ) = 0.78467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8724
0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.72733564
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399595.51574712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20804155
PAW double counting = 52066.98392003 -50358.95551488
entropy T*S EENTRO = 0.01321337
eigenvalues EBANDS = -2962.83484764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12539850 eV
energy without entropy = -389.13861187 energy(sigma->0) = -389.12980296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.4160529E+03 (-0.4342770E+02)
number of electron 674.0000007 magnetization 65.7446771
augmentation part 181.1949101 magnetization 46.5898655
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.774640 electrons x Angstroem
Tr[quadrupol] -14390.822809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.342706 eV
added-field ion interaction -484.658897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14771E+02 rms(broyden)= 0.14770E+02
rms(prec ) = 0.19989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
1.0304 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 867.65059967
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400528.55912776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.99734368
PAW double counting = 55821.56385398 -54144.71844955
entropy T*S EENTRO = -0.00323950
eigenvalues EBANDS = -1876.35749308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -805.17831202 eV
energy without entropy = -805.17507251 energy(sigma->0) = -805.17723218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10018
total energy-change (2. order) : 0.3098643E+03 (-0.1159638E+02)
number of electron 674.0000007 magnetization 62.7581041
augmentation part 195.6096831 magnetization 50.7318578
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.264776 electrons x Angstroem
Tr[quadrupol] -14405.799876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.150058 eV
added-field ion interaction 121.478847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89874E+01 rms(broyden)= 0.89871E+01
rms(prec ) = 0.10206E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
1.3950 0.3392 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1474.98099114
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400232.31856183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.55852034
PAW double counting = 57674.76071660 -56021.61830244
entropy T*S EENTRO = -0.00857442
eigenvalues EBANDS = -2445.91703474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.31404481 eV
energy without entropy = -495.30547038 energy(sigma->0) = -495.31118667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) : 0.8962782E+02 (-0.7041110E+01)
number of electron 674.0000007 magnetization 60.2203061
augmentation part 201.0598267 magnetization 48.5888522
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.044601 electrons x Angstroem
Tr[quadrupol] -14378.260888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 2.525415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53530E+01 rms(broyden)= 0.53528E+01
rms(prec ) = 0.69473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
1.7590 0.6003 0.3735 0.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.17755923
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399527.56562366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.92938267
PAW double counting = 60605.06075333 -58984.05082016
entropy T*S EENTRO = -0.01022668
eigenvalues EBANDS = -2915.47545430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.68622903 eV
energy without entropy = -405.67600235 energy(sigma->0) = -405.68282013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) : 0.1154749E+02 (-0.4019849E+01)
number of electron 674.0000007 magnetization 58.5999699
augmentation part 200.2780545 magnetization 43.9065582
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.102025 electrons x Angstroem
Tr[quadrupol] -14401.485802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.129266 eV
added-field ion interaction -93.934123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45076E+01 rms(broyden)= 0.45073E+01
rms(prec ) = 0.63301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6854
1.9014 0.6115 0.3954 0.3954 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1259.58881295
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400101.62204157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68706292
PAW double counting = 61355.37380447 -59729.54838326
entropy T*S EENTRO = -0.02143485
eigenvalues EBANDS = -2240.84475617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.13873496 eV
energy without entropy = -394.11730011 energy(sigma->0) = -394.13159001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.1163006E+02 (-0.2140940E+01)
number of electron 674.0000007 magnetization 57.0029277
augmentation part 199.7194967 magnetization 40.7833331
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.651454 electrons x Angstroem
Tr[quadrupol] -14415.326918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012416 eV
added-field ion interaction -23.280728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40973E+01 rms(broyden)= 0.40971E+01
rms(prec ) = 0.51493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
2.1604 0.6601 0.4198 0.4198 0.1244 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.35905865
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400345.75000159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.79438971
PAW double counting = 61820.64479022 -60196.14680486
entropy T*S EENTRO = -0.01737961
eigenvalues EBANDS = -2056.64092351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50867045 eV
energy without entropy = -382.49129084 energy(sigma->0) = -382.50287725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10018
total energy-change (2. order) : 0.7055686E+01 (-0.7628280E+00)
number of electron 674.0000007 magnetization 55.9275344
augmentation part 200.6317117 magnetization 40.1964262
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.262325 electrons x Angstroem
Tr[quadrupol] -14406.057497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002013 eV
added-field ion interaction 10.157286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26703E+01 rms(broyden)= 0.26694E+01
rms(prec ) = 0.33300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
2.0856 0.6124 0.6124 0.3909 0.3909 0.1239 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.80747502
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400135.06693058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20385601
PAW double counting = 62475.46563559 -60859.21747781
entropy T*S EENTRO = -0.00230143
eigenvalues EBANDS = -2282.89144186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.45298452 eV
energy without entropy = -375.45068309 energy(sigma->0) = -375.45221738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.5830868E+00 (-0.2897891E+00)
number of electron 674.0000007 magnetization 55.2751431
augmentation part 200.8934614 magnetization 39.3131221
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.503077 electrons x Angstroem
Tr[quadrupol] -14401.145400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007404 eV
added-field ion interaction 16.477240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22462E+01 rms(broyden)= 0.22462E+01
rms(prec ) = 0.28673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
2.0927 0.5374 0.5374 0.4353 0.4353 0.1240 0.3856 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.12203828
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400030.59155670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80970923
PAW double counting = 62241.22316189 -60623.00340823
entropy T*S EENTRO = -0.00438566
eigenvalues EBANDS = -2394.67365711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.86989775 eV
energy without entropy = -374.86551209 energy(sigma->0) = -374.86843586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) : 0.7424043E+00 (-0.1184237E+00)
number of electron 674.0000007 magnetization 53.7092486
augmentation part 200.9361625 magnetization 37.8553121
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.541207 electrons x Angstroem
Tr[quadrupol] -14397.830951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008569 eV
added-field ion interaction 16.111338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.17234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6312
2.1310 0.8019 0.8019 0.5570 0.4091 0.4091 0.1240 0.2463 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.75497171
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399968.45286974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.08257484
PAW double counting = 62228.98471646 -60610.70298924
entropy T*S EENTRO = -0.01336982
eigenvalues EBANDS = -2454.02872823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.12749348 eV
energy without entropy = -374.11412366 energy(sigma->0) = -374.12303688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10495
total energy-change (2. order) :-0.4456646E+01 (-0.1393441E+00)
number of electron 674.0000007 magnetization 51.5446621
augmentation part 201.0897535 magnetization 35.7668156
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.672948 electrons x Angstroem
Tr[quadrupol] -14391.556899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013249 eV
added-field ion interaction 20.033182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13285E+01 rms(broyden)= 0.13284E+01
rms(prec ) = 0.15108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.0610 0.9583 0.9583 0.5515 0.5515 0.3568 0.3568 0.1240 0.2405 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.67213610
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399850.36661087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27146872
PAW double counting = 62286.51555083 -60669.13376582
entropy T*S EENTRO = -0.00907683
eigenvalues EBANDS = -2575.78204184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.58413917 eV
energy without entropy = -378.57506234 energy(sigma->0) = -378.58111356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10608
total energy-change (2. order) :-0.5413681E+01 (-0.1406656E+00)
number of electron 674.0000007 magnetization 49.1420759
augmentation part 200.8873077 magnetization 33.9118264
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.866059 electrons x Angstroem
Tr[quadrupol] -14390.943190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021943 eV
added-field ion interaction 51.621999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13174E+01 rms(broyden)= 0.13174E+01
rms(prec ) = 0.15749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6451
1.6561 1.1945 1.1945 0.7005 0.7005 0.3669 0.3669 0.1240 0.3485 0.2510
0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.25225810
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399838.92591759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.18485116
PAW double counting = 62196.14447396 -60576.78914703
entropy T*S EENTRO = -0.01656259
eigenvalues EBANDS = -2623.09597712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99782057 eV
energy without entropy = -383.98125798 energy(sigma->0) = -383.99229971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.4322576E+01 (-0.1567395E+00)
number of electron 674.0000007 magnetization 47.1049098
augmentation part 200.4873733 magnetization 32.1760924
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.845970 electrons x Angstroem
Tr[quadrupol] -14391.952747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020937 eV
added-field ion interaction 40.328312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93760E+00 rms(broyden)= 0.93757E+00
rms(prec ) = 0.10490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
1.8565 1.8565 0.8361 0.6934 0.6934 0.5631 0.3576 0.3576 0.1240 0.2554
0.2226 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.95957724
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399880.95350244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.40966232
PAW double counting = 62057.22806982 -60435.03963368
entropy T*S EENTRO = -0.00583805
eigenvalues EBANDS = -2574.16693190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.32039614 eV
energy without entropy = -388.31455809 energy(sigma->0) = -388.31845012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10401
total energy-change (2. order) :-0.3189755E+01 (-0.6732702E-01)
number of electron 674.0000007 magnetization 44.6813055
augmentation part 200.3904478 magnetization 30.1889334
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.939000 electrons x Angstroem
Tr[quadrupol] -14392.451546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025795 eV
added-field ion interaction 61.572935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66426E+00 rms(broyden)= 0.66424E+00
rms(prec ) = 0.71793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
1.9690 1.9690 0.8605 0.6713 0.6713 0.6538 0.3837 0.3837 0.3974 0.1240
0.2474 0.2377 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.19934213
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399883.19032217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08588841
PAW double counting = 62037.18457753 -60414.54494585
entropy T*S EENTRO = -0.00911462
eigenvalues EBANDS = -2594.48377681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.51015084 eV
energy without entropy = -391.50103622 energy(sigma->0) = -391.50711263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10830
total energy-change (2. order) :-0.3131092E+01 (-0.6167403E-01)
number of electron 674.0000007 magnetization 41.2745852
augmentation part 200.4394675 magnetization 27.5969596
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.031307 electrons x Angstroem
Tr[quadrupol] -14391.604113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031116 eV
added-field ion interaction 73.779914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69915E+00 rms(broyden)= 0.69915E+00
rms(prec ) = 0.79825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
2.1302 2.1302 0.8847 0.8847 0.7295 0.7295 0.5921 0.3733 0.3733 0.1240
0.3106 0.2509 0.2290 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.40100012
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399855.88094305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.87773226
PAW double counting = 62059.57956034 -60437.62905488
entropy T*S EENTRO = -0.01262276
eigenvalues EBANDS = -2634.22511499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.64124242 eV
energy without entropy = -394.62861966 energy(sigma->0) = -394.63703483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11580
total energy-change (2. order) :-0.3301363E+01 (-0.1012500E+00)
number of electron 674.0000007 magnetization 38.1889645
augmentation part 200.4959081 magnetization 25.7014915
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.086621 electrons x Angstroem
Tr[quadrupol] -14390.728873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034543 eV
added-field ion interaction 74.495002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76910E+00 rms(broyden)= 0.76909E+00
rms(prec ) = 0.90185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
2.2702 2.2702 1.0530 1.0530 0.7145 0.7145 0.5434 0.3662 0.3662 0.3825
0.1240 0.3011 0.2453 0.2239 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.11266118
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399835.35366279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.70007164
PAW double counting = 62040.28192509 -60418.75286823
entropy T*S EENTRO = -0.01283991
eigenvalues EBANDS = -2656.16609253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.94260500 eV
energy without entropy = -397.92976510 energy(sigma->0) = -397.93832503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11599
total energy-change (2. order) :-0.2551997E+01 (-0.8120559E-01)
number of electron 674.0000007 magnetization 34.4086186
augmentation part 200.4458317 magnetization 23.0580911
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.072285 electrons x Angstroem
Tr[quadrupol] -14390.394850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033638 eV
added-field ion interaction 57.515594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73278E+00 rms(broyden)= 0.73277E+00
rms(prec ) = 0.85572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7645
2.8479 2.2435 1.2640 1.2640 0.6784 0.6784 0.5930 0.5930 0.3691 0.3691
0.1240 0.3353 0.2457 0.2328 0.1889 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.13415812
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399837.47075382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.96562609
PAW double counting = 62001.20724792 -60379.65529810
entropy T*S EENTRO = -0.01529186
eigenvalues EBANDS = -2637.90849135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.49460245 eV
energy without entropy = -400.47931059 energy(sigma->0) = -400.48950516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12071
total energy-change (2. order) :-0.3250379E+01 (-0.1070027E+00)
number of electron 674.0000007 magnetization 28.1895485
augmentation part 200.3075097 magnetization 18.2414003
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.986886 electrons x Angstroem
Tr[quadrupol] -14391.410338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028493 eV
added-field ion interaction 52.934948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63830E+00 rms(broyden)= 0.63830E+00
rms(prec ) = 0.74409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8540
4.2885 2.2502 1.4109 1.4109 0.6834 0.6834 0.6668 0.6668 0.3708 0.3708
0.4255 0.1240 0.3003 0.2498 0.2292 0.1888 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.55865730
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399856.75611594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.56316436
PAW double counting = 61924.89309025 -60302.93636358
entropy T*S EENTRO = -0.01874159
eigenvalues EBANDS = -2615.29687246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.74498110 eV
energy without entropy = -403.72623952 energy(sigma->0) = -403.73873391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13025
total energy-change (2. order) :-0.4667039E+01 (-0.2115892E+00)
number of electron 674.0000007 magnetization 26.0076235
augmentation part 200.0888508 magnetization 18.7861226
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.743987 electrons x Angstroem
Tr[quadrupol] -14393.399660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016193 eV
added-field ion interaction 37.686476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70354E+00 rms(broyden)= 0.70353E+00
rms(prec ) = 0.84490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8389
4.5672 2.3139 1.4353 1.4353 0.6863 0.6863 0.6670 0.6670 0.4469 0.3704
0.3704 0.1240 0.2978 0.2529 0.2283 0.1888 0.2027 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.32248445
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399894.45347189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.04804507
PAW double counting = 61786.81171076 -60164.20538426
entropy T*S EENTRO = -0.02607238
eigenvalues EBANDS = -2564.15753253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.41202022 eV
energy without entropy = -408.38594784 energy(sigma->0) = -408.40332943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11157
total energy-change (2. order) :-0.9769150E+00 (-0.2708697E-01)
number of electron 674.0000007 magnetization 25.8579145
augmentation part 200.0175518 magnetization 19.6529729
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.695444 electrons x Angstroem
Tr[quadrupol] -14395.638155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014149 eV
added-field ion interaction 60.126927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63970E+00 rms(broyden)= 0.63970E+00
rms(prec ) = 0.75585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
4.5339 2.2955 1.4286 1.4286 0.6866 0.6866 0.6714 0.6714 0.4582 0.3702
0.3702 0.1240 0.3004 0.2564 0.2281 0.2281 0.1888 0.1918 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.76498039
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399913.40946127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.26789802
PAW double counting = 61733.21996771 -60110.37943222
entropy T*S EENTRO = -0.02337765
eigenvalues EBANDS = -2568.07771072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38893521 eV
energy without entropy = -409.36555756 energy(sigma->0) = -409.38114266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.1031947E+00 (-0.2160236E-02)
number of electron 674.0000007 magnetization 25.2704437
augmentation part 200.0142477 magnetization 19.1350581
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.722211 electrons x Angstroem
Tr[quadrupol] -14396.434487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015259 eV
added-field ion interaction 75.370079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61512E+00 rms(broyden)= 0.61512E+00
rms(prec ) = 0.71772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7756
4.5410 2.2986 1.4271 1.4271 0.6857 0.6857 0.6722 0.6722 0.4489 0.3704
0.3704 0.1240 0.3013 0.2538 0.2254 0.2254 0.1887 0.1917 0.2009 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.00702224
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399914.77673782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.15373805
PAW double counting = 61729.85489678 -60107.00916720
entropy T*S EENTRO = -0.02419013
eigenvalues EBANDS = -2581.94589234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49212988 eV
energy without entropy = -409.46793974 energy(sigma->0) = -409.48406650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10492
total energy-change (2. order) :-0.3982301E+00 (-0.1803537E-02)
number of electron 674.0000007 magnetization 25.5558575
augmentation part 200.0117677 magnetization 19.7496187
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.697212 electrons x Angstroem
Tr[quadrupol] -14396.734423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014221 eV
added-field ion interaction 79.001853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66882E+00 rms(broyden)= 0.66882E+00
rms(prec ) = 0.79723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7945
4.4843 2.2635 1.4125 1.4125 1.0480 0.6880 0.6880 0.6815 0.6815 0.4372
0.3732 0.3732 0.3316 0.3316 0.1240 0.3015 0.2496 0.2297 0.2007 0.1891
0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.63983431
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399916.28187326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.83361612
PAW double counting = 61716.04959515 -60093.20582369
entropy T*S EENTRO = -0.02102124
eigenvalues EBANDS = -2584.15288795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89036001 eV
energy without entropy = -409.86933877 energy(sigma->0) = -409.88335293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) : 0.3735877E+00 (-0.3416170E-03)
number of electron 674.0000007 magnetization 27.8020687
augmentation part 200.0141650 magnetization 21.8254060
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.722574 electrons x Angstroem
Tr[quadrupol] -14396.859702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015275 eV
added-field ion interaction 84.031564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63678E+00 rms(broyden)= 0.63678E+00
rms(prec ) = 0.74837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
4.4467 2.1692 2.2049 1.3734 1.3734 0.6887 0.6887 0.7146 0.7146 0.4318
0.4318 0.4275 0.3691 0.3691 0.1240 0.3036 0.2676 0.2430 0.2310 0.1889
0.1952 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.66849142
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399915.50821949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16670128
PAW double counting = 61722.18595138 -60099.34336305
entropy T*S EENTRO = -0.02303268
eigenvalues EBANDS = -2589.91150174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51677233 eV
energy without entropy = -409.49373965 energy(sigma->0) = -409.50909477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13995
total energy-change (2. order) : 0.8901396E+00 (-0.1230930E-01)
number of electron 674.0000007 magnetization 31.2058099
augmentation part 200.0592916 magnetization 23.9488198
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.779485 electrons x Angstroem
Tr[quadrupol] -14394.586740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017776 eV
added-field ion interaction 62.741550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63373E+00 rms(broyden)= 0.63373E+00
rms(prec ) = 0.75387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9839
5.2786 4.7271 2.2939 1.3824 1.3824 0.8451 0.8451 0.6854 0.6854 0.5939
0.5939 0.5464 0.3675 0.3675 0.1240 0.3165 0.3165 0.2506 0.2506 0.2295
0.1889 0.1957 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.37597695
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399897.79478822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.99652824
PAW double counting = 61762.86742327 -60140.11675225
entropy T*S EENTRO = -0.02448078
eigenvalues EBANDS = -2586.17874047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62663272 eV
energy without entropy = -408.60215195 energy(sigma->0) = -408.61847246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15886
total energy-change (2. order) : 0.6323916E+00 (-0.1892262E-01)
number of electron 674.0000007 magnetization 35.9292938
augmentation part 200.0780334 magnetization 26.8099488
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.889728 electrons x Angstroem
Tr[quadrupol] -14392.488833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023159 eV
added-field ion interaction 55.687397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61841E+00 rms(broyden)= 0.61840E+00
rms(prec ) = 0.69673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
6.9117 5.4824 2.3312 1.3900 1.3900 0.9282 0.9282 0.6818 0.6818 0.6016
0.6016 0.5262 0.3676 0.3676 0.1240 0.3183 0.3183 0.2769 0.2498 0.2324
0.2270 0.1889 0.1955 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.31643996
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399878.10900244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.96741706
PAW double counting = 61774.37658871 -60151.52487416
entropy T*S EENTRO = -0.00864228
eigenvalues EBANDS = -2599.26036855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.99424115 eV
energy without entropy = -407.98559887 energy(sigma->0) = -407.99136039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16245
total energy-change (2. order) : 0.8021565E+00 (-0.2196824E-01)
number of electron 674.0000007 magnetization 31.3982533
augmentation part 200.0576108 magnetization 21.0495289
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.063987 electrons x Angstroem
Tr[quadrupol] -14390.493743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033119 eV
added-field ion interaction 57.070494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70047E+00 rms(broyden)= 0.70046E+00
rms(prec ) = 0.71746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9599
6.0602 4.5566 2.2971 1.3851 1.3851 0.9176 0.9176 0.6842 0.6842 0.5718
0.5718 0.5783 0.3556 0.3673 0.3673 0.1240 0.3226 0.3226 0.2701 0.2491
0.2339 0.2280 0.1889 0.1955 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.68957675
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399854.12365923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.15991196
PAW double counting = 61813.02590726 -60190.16759790
entropy T*S EENTRO = -0.00582459
eigenvalues EBANDS = -2625.01859949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.19208469 eV
energy without entropy = -407.18626010 energy(sigma->0) = -407.19014316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15136
total energy-change (2. order) :-0.2249073E+01 (-0.1799764E-01)
number of electron 674.0000007 magnetization 23.2482486
augmentation part 200.0429842 magnetization 13.9826963
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.934826 electrons x Angstroem
Tr[quadrupol] -14393.903032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025566 eV
added-field ion interaction 80.823537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59280E+00 rms(broyden)= 0.59279E+00
rms(prec ) = 0.62420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9985
8.6420 2.2309 1.8913 1.8913 1.4245 1.4245 0.9662 0.9662 0.6838 0.6838
0.5548 0.5548 0.5345 0.5345 0.3673 0.3673 0.1240 0.3225 0.3225 0.2488
0.2488 0.2294 0.1889 0.1955 0.1990 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.45017338
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399884.93383229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.77579068
PAW double counting = 61758.64985520 -60135.72828580
entropy T*S EENTRO = -0.00950958
eigenvalues EBANDS = -2617.89355005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44115791 eV
energy without entropy = -409.43164833 energy(sigma->0) = -409.43798805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17276
total energy-change (2. order) :-0.2819620E+01 (-0.1085396E+00)
number of electron 674.0000007 magnetization 16.5091420
augmentation part 199.9600745 magnetization 10.4508403
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.357312 electrons x Angstroem
Tr[quadrupol] -14397.210869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003735 eV
added-field ion interaction 17.033447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66649E+00 rms(broyden)= 0.66647E+00
rms(prec ) = 0.75769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
11.1838 2.1704 2.1704 2.1741 1.5181 1.5181 1.0323 1.0323 0.6845 0.6845
0.6301 0.6301 0.5177 0.5177 0.3673 0.3673 0.1240 0.3412 0.3032 0.3032
0.2454 0.2454 0.2295 0.1889 0.1955 0.1926 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.68191469
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399958.68324304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.17509713
PAW double counting = 61668.78676764 -60045.89377249
entropy T*S EENTRO = -0.02371067
eigenvalues EBANDS = -2480.55203152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26077771 eV
energy without entropy = -412.23706704 energy(sigma->0) = -412.25287415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16735
total energy-change (2. order) :-0.1155901E+01 (-0.5161191E-01)
number of electron 674.0000007 magnetization 9.2349912
augmentation part 199.8580790 magnetization 6.0781630
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.075869 electrons x Angstroem
Tr[quadrupol] -14403.178786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -2.484915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59070E+00 rms(broyden)= 0.59068E+00
rms(prec ) = 0.60094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
14.0662 2.1765 2.1765 2.1525 1.6177 1.6177 1.0544 1.0544 0.6867 0.6867
0.6023 0.6023 0.5319 0.5319 0.4594 0.3673 0.3673 0.1240 0.3208 0.3208
0.2743 0.2471 0.2471 0.2293 0.1633 0.1957 0.1886 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16711934
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400046.39347357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02507576
PAW double counting = 61632.48808491 -60009.68631560
entropy T*S EENTRO = -0.01047435
eigenvalues EBANDS = -2373.25489556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41667852 eV
energy without entropy = -413.40620417 energy(sigma->0) = -413.41318707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16412
total energy-change (2. order) :-0.2016563E+01 (-0.3636835E-01)
number of electron 674.0000007 magnetization 6.5392430
augmentation part 199.8358247 magnetization 5.0632159
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.431305 electrons x Angstroem
Tr[quadrupol] -14408.226084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005442 eV
added-field ion interaction -28.281930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43292E+00 rms(broyden)= 0.43290E+00
rms(prec ) = 0.46645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
14.5952 2.1706 2.1706 2.1483 1.6333 1.6333 1.0426 1.0426 0.6877 0.6877
0.5907 0.5907 0.5306 0.5306 0.4713 0.3672 0.3672 0.1240 0.3219 0.3219
0.2712 0.2508 0.2508 0.2290 0.1633 0.1963 0.1886 0.1876 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.36483014
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400117.23194116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09054686
PAW double counting = 61576.41600754 -59953.61295779
entropy T*S EENTRO = 0.01452905
eigenvalues EBANDS = -2276.72245642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43324124 eV
energy without entropy = -415.44777029 energy(sigma->0) = -415.43808426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13563
total energy-change (2. order) :-0.4177825E+00 (-0.4223570E-02)
number of electron 674.0000007 magnetization 6.3340507
augmentation part 199.8456571 magnetization 5.2480348
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.528402 electrons x Angstroem
Tr[quadrupol] -14409.599757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008168 eV
added-field ion interaction -40.955070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38834E+00 rms(broyden)= 0.38834E+00
rms(prec ) = 0.45181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
14.7109 2.2109 2.2109 2.1200 1.6378 1.6378 1.0214 1.0214 0.6867 0.6867
0.5813 0.5813 0.4589 0.4589 0.4594 0.4594 0.4382 0.3669 0.3669 0.1240
0.3194 0.3194 0.2607 0.2469 0.2469 0.2293 0.1633 0.1957 0.1886 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.68896444
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400136.70673997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67880450
PAW double counting = 61563.51075067 -59940.75545531
entropy T*S EENTRO = 0.01019089
eigenvalues EBANDS = -2244.52573949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85102374 eV
energy without entropy = -415.86121463 energy(sigma->0) = -415.85442070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) : 0.4250563E-02 (-0.6201662E-03)
number of electron 674.0000007 magnetization 6.0116803
augmentation part 199.8578894 magnetization 4.9780319
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.508133 electrons x Angstroem
Tr[quadrupol] -14409.438859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007554 eV
added-field ion interaction -42.416274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37320E+00 rms(broyden)= 0.37320E+00
rms(prec ) = 0.44032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
15.5563 2.2735 2.2735 1.9958 1.6855 1.6855 0.9855 0.9855 0.8345 0.8345
0.6789 0.6789 0.5757 0.5757 0.5616 0.5616 0.4619 0.3673 0.3673 0.1240
0.3226 0.3226 0.2764 0.2461 0.2461 0.2294 0.1633 0.1888 0.1888 0.1955
0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.22837487
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400132.41128177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64371668
PAW double counting = 61578.60176392 -59955.97814509
entropy T*S EENTRO = 0.00919392
eigenvalues EBANDS = -2247.18859626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84677318 eV
energy without entropy = -415.85596710 energy(sigma->0) = -415.84983782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11817
total energy-change (2. order) :-0.1782123E+00 (-0.1725252E-02)
number of electron 674.0000007 magnetization 3.1142722
augmentation part 199.8914980 magnetization 2.1751959
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.489362 electrons x Angstroem
Tr[quadrupol] -14409.142312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007006 eV
added-field ion interaction -42.309434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34006E+00 rms(broyden)= 0.34006E+00
rms(prec ) = 0.40223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
18.6664 1.9273 1.9273 2.0428 2.0428 1.5176 1.3285 1.3285 0.9930 0.9930
0.6817 0.6817 0.6292 0.6292 0.5629 0.5629 0.5324 0.3674 0.3674 0.1240
0.3348 0.3112 0.3112 0.2569 0.2444 0.2444 0.2294 0.1956 0.1888 0.1888
0.1633 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.33576248
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400120.49106112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34941146
PAW double counting = 61614.25264172 -59991.97252841
entropy T*S EENTRO = 0.00837867
eigenvalues EBANDS = -2258.75579079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02498545 eV
energy without entropy = -416.03336413 energy(sigma->0) = -416.02777834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13912
total energy-change (2. order) :-0.3223893E+00 (-0.5369677E-02)
number of electron 674.0000007 magnetization 1.6317209
augmentation part 199.9833303 magnetization 1.2392752
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.560222 electrons x Angstroem
Tr[quadrupol] -14409.984746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009182 eV
added-field ion interaction -48.435865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30882E+00 rms(broyden)= 0.30881E+00
rms(prec ) = 0.39739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
20.4899 2.3027 2.3027 1.7067 1.7067 1.6061 1.6061 1.4419 0.9949 0.9949
0.6839 0.6839 0.6540 0.6540 0.5805 0.5805 0.5581 0.3675 0.3675 0.4084
0.1240 0.3205 0.3205 0.3080 0.2458 0.2458 0.2449 0.2294 0.1956 0.1888
0.1888 0.1633 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.20715539
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400113.70639393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80478070
PAW double counting = 61644.38325810 -60022.68482047
entropy T*S EENTRO = 0.00445197
eigenvalues EBANDS = -2258.60400711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34737480 eV
energy without entropy = -416.35182677 energy(sigma->0) = -416.34885879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12367
total energy-change (2. order) :-0.4523437E-01 (-0.2035797E-02)
number of electron 674.0000007 magnetization 1.1311069
augmentation part 200.0297827 magnetization 1.0514508
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.577280 electrons x Angstroem
Tr[quadrupol] -14410.091958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009749 eV
added-field ion interaction -46.465855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27349E+00 rms(broyden)= 0.27349E+00
rms(prec ) = 0.35790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
21.3018 2.4812 2.4812 1.6869 1.6869 1.6335 1.6335 1.5143 0.9651 0.9651
0.6847 0.6847 0.6762 0.6762 0.5996 0.5996 0.5759 0.3675 0.3675 0.4038
0.1240 0.3472 0.3346 0.3346 0.2758 0.2472 0.2452 0.2452 0.2295 0.1956
0.1889 0.1889 0.1633 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.17659762
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400100.73178186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59651045
PAW double counting = 61648.61552190 -60027.13198723
entropy T*S EENTRO = 0.00327383
eigenvalues EBANDS = -2273.16894443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39260917 eV
energy without entropy = -416.39588300 energy(sigma->0) = -416.39370045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10818
total energy-change (2. order) :-0.1235667E+00 (-0.6510225E-03)
number of electron 674.0000007 magnetization 1.0027405
augmentation part 200.0528399 magnetization 1.0448289
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.542673 electrons x Angstroem
Tr[quadrupol] -14409.618349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008616 eV
added-field ion interaction -42.061167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25307E+00 rms(broyden)= 0.25307E+00
rms(prec ) = 0.33317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
21.6102 2.5586 2.5586 1.6920 1.6920 1.6219 1.6219 1.5535 0.9546 0.9546
0.6855 0.6855 0.7219 0.7219 0.5819 0.5819 0.5667 0.4410 0.4410 0.3673
0.3673 0.1240 0.3380 0.3132 0.2832 0.2832 0.2295 0.2434 0.2434 0.2401
0.1956 0.1889 0.1889 0.1633 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.58242009
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400083.50261862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37536471
PAW double counting = 61652.24766361 -60030.83855390
entropy T*S EENTRO = 0.00278145
eigenvalues EBANDS = -2294.63143379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51617589 eV
energy without entropy = -416.51895734 energy(sigma->0) = -416.51710304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.7528948E-01 (-0.2909629E-03)
number of electron 674.0000007 magnetization 0.9730859
augmentation part 200.0643997 magnetization 1.0454672
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.512773 electrons x Angstroem
Tr[quadrupol] -14409.201900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007692 eV
added-field ion interaction -39.743699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24104E+00 rms(broyden)= 0.24104E+00
rms(prec ) = 0.31859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
22.0817 2.6976 2.6976 1.7157 1.7157 1.6484 1.5810 1.5810 1.0190 1.0190
0.8710 0.8710 0.6832 0.6832 0.6204 0.6204 0.5496 0.5496 0.5430 0.3674
0.3674 0.1240 0.3479 0.3151 0.3151 0.2920 0.2458 0.2446 0.2446 0.2294
0.1956 0.1889 0.1889 0.1633 0.1743 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.90081071
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400072.13983872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25009953
PAW double counting = 61652.97711384 -60031.58425361
entropy T*S EENTRO = 0.00310123
eigenvalues EBANDS = -2308.24669890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59146536 eV
energy without entropy = -416.59456659 energy(sigma->0) = -416.59249911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11684
total energy-change (2. order) :-0.1058280E+00 (-0.6879070E-03)
number of electron 674.0000007 magnetization 1.0780987
augmentation part 200.0849436 magnetization 1.1506935
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.429286 electrons x Angstroem
Tr[quadrupol] -14408.404588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005391 eV
added-field ion interaction -24.307037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20745E+00 rms(broyden)= 0.20745E+00
rms(prec ) = 0.27535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
22.3381 2.7908 2.7908 1.7286 1.7286 1.6807 1.5200 1.5200 1.1403 1.1403
0.9467 0.9467 0.6827 0.6827 0.6322 0.6322 0.5637 0.5637 0.5390 0.3674
0.3674 0.3886 0.1240 0.3229 0.3229 0.3246 0.2813 0.2455 0.2446 0.2446
0.2295 0.1956 0.1889 0.1889 0.1633 0.1711 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.33977354
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400043.66133062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03577140
PAW double counting = 61653.68558468 -60032.30638466
entropy T*S EENTRO = 0.00268337
eigenvalues EBANDS = -2352.04159157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69729332 eV
energy without entropy = -416.69997669 energy(sigma->0) = -416.69818778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11957
total energy-change (2. order) :-0.1507729E+00 (-0.8156976E-03)
number of electron 674.0000007 magnetization 1.1937312
augmentation part 200.1098754 magnetization 1.2187754
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.328442 electrons x Angstroem
Tr[quadrupol] -14406.858248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003156 eV
added-field ion interaction -19.577001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15883E+00 rms(broyden)= 0.15883E+00
rms(prec ) = 0.21071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
22.4194 2.8285 2.8285 1.7359 1.7359 1.7011 1.5702 1.5702 1.2792 1.2792
0.9148 0.9148 0.6834 0.6834 0.6502 0.6502 0.5947 0.5947 0.5545 0.4864
0.3674 0.3674 0.1240 0.3488 0.3250 0.3250 0.2874 0.2623 0.2294 0.2444
0.2444 0.2442 0.1956 0.1889 0.1889 0.1633 0.1709 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.07204543
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -400009.26468529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75772219
PAW double counting = 61655.83724195 -60034.49084954
entropy T*S EENTRO = 0.00266088
eigenvalues EBANDS = -2391.01040238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84806621 eV
energy without entropy = -416.85072709 energy(sigma->0) = -416.84895317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10967
total energy-change (2. order) :-0.1662785E+00 (-0.3286333E-03)
number of electron 674.0000007 magnetization 1.3552383
augmentation part 200.1219172 magnetization 1.3228749
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.265000 electrons x Angstroem
Tr[quadrupol] -14405.850673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002054 eV
added-field ion interaction -16.586138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13233E+00 rms(broyden)= 0.13232E+00
rms(prec ) = 0.17549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
22.3950 2.8721 2.8721 1.7382 1.7382 1.7481 1.7481 1.7351 1.3624 1.3624
0.9147 0.9147 0.6835 0.6835 0.6504 0.6504 0.6389 0.6389 0.5686 0.4613
0.4613 0.3674 0.3674 0.1240 0.3462 0.3127 0.3127 0.2931 0.2542 0.2295
0.2446 0.2446 0.2427 0.1956 0.1889 0.1889 0.1633 0.1709 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.06400944
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399988.00738064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51960359
PAW double counting = 61657.60917757 -60036.27973291
entropy T*S EENTRO = 0.00212497
eigenvalues EBANDS = -2415.17034731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01434475 eV
energy without entropy = -417.01646972 energy(sigma->0) = -417.01505307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.1448121E+00 (-0.6130034E-03)
number of electron 674.0000007 magnetization 1.3974816
augmentation part 200.1397660 magnetization 1.2678609
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.149304 electrons x Angstroem
Tr[quadrupol] -14404.228628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction -8.008446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10531E+00 rms(broyden)= 0.10531E+00
rms(prec ) = 0.14283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
22.2653 3.2364 3.2364 1.7358 1.7358 1.8847 1.8847 1.8021 1.4917 1.4917
0.9390 0.9390 0.6834 0.6834 0.7835 0.7835 0.6318 0.6318 0.5739 0.5739
0.5230 0.3674 0.3674 0.3767 0.1240 0.3318 0.3173 0.3173 0.2870 0.2453
0.2453 0.2462 0.2295 0.2373 0.1956 0.1889 0.1889 0.1633 0.1709 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.64310373
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399952.83064098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26901358
PAW double counting = 61662.14366288 -60040.84493244
entropy T*S EENTRO = 0.00205014
eigenvalues EBANDS = -2458.78961428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15915683 eV
energy without entropy = -417.16120697 energy(sigma->0) = -417.15984021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12969
total energy-change (2. order) :-0.1244563E+00 (-0.1171443E-02)
number of electron 674.0000007 magnetization 1.1680407
augmentation part 200.1683254 magnetization 0.9471931
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.005942 electrons x Angstroem
Tr[quadrupol] -14401.730586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.212348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64577E-01 rms(broyden)= 0.64573E-01
rms(prec ) = 0.82898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
22.2316 3.5623 3.5623 2.0254 1.9946 1.9946 1.7346 1.7346 1.5020 1.5020
0.9206 0.9206 0.8780 0.8780 0.6835 0.6835 0.6374 0.6374 0.5875 0.5875
0.5361 0.4512 0.3674 0.3674 0.1240 0.3608 0.3216 0.3180 0.3180 0.2880
0.2450 0.2450 0.2463 0.2295 0.2361 0.1956 0.1889 0.1889 0.1633 0.1709
0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86454960
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399900.89440817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00392860
PAW double counting = 61671.64711215 -60050.42750683
entropy T*S EENTRO = 0.00172512
eigenvalues EBANDS = -2518.72721419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28361317 eV
energy without entropy = -417.28533829 energy(sigma->0) = -417.28418821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12494
total energy-change (2. order) :-0.1030859E+00 (-0.8276155E-03)
number of electron 674.0000007 magnetization 0.8019165
augmentation part 200.1842833 magnetization 0.5836268
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.089950 electrons x Angstroem
Tr[quadrupol] -14399.851204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 2.677731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41701E-01 rms(broyden)= 0.41696E-01
rms(prec ) = 0.43281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
22.3247 5.7471 2.8851 2.8851 1.7324 1.7324 1.7748 1.7748 1.5491 1.5491
0.9273 0.9273 0.9473 0.9473 0.6835 0.6835 0.6409 0.6409 0.6072 0.6072
0.6198 0.5049 0.3674 0.3674 0.3788 0.1240 0.3323 0.3175 0.3175 0.2907
0.2709 0.2450 0.2450 0.2459 0.2295 0.2363 0.1956 0.1889 0.1889 0.1633
0.1709 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32969710
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399863.30341899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81242532
PAW double counting = 61677.37967514 -60056.20439948
entropy T*S EENTRO = 0.00151412
eigenvalues EBANDS = -2558.65039280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38669905 eV
energy without entropy = -417.38821317 energy(sigma->0) = -417.38720376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11721
total energy-change (2. order) :-0.8068987E-01 (-0.5589160E-03)
number of electron 674.0000007 magnetization 0.7597423
augmentation part 200.1949191 magnetization 0.6038937
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.134622 electrons x Angstroem
Tr[quadrupol] -14398.871710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction 9.630908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33051E-01 rms(broyden)= 0.33049E-01
rms(prec ) = 0.36045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
22.2591 6.6362 2.8627 2.8627 1.7332 1.7332 1.9187 1.6075 1.6075 1.3167
0.9427 0.9427 0.9884 0.9884 0.6834 0.6834 0.7683 0.6386 0.6386 0.5890
0.5890 0.5546 0.4921 0.3674 0.3674 0.3780 0.1240 0.3293 0.3184 0.3184
0.2882 0.2690 0.2448 0.2448 0.2458 0.2295 0.2359 0.1956 0.1889 0.1889
0.1633 0.1709 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.28258058
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399839.48390459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68344350
PAW double counting = 61682.49968383 -60061.35780450
entropy T*S EENTRO = 0.00131212
eigenvalues EBANDS = -2589.34090039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46738892 eV
energy without entropy = -417.46870103 energy(sigma->0) = -417.46782629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11070
total energy-change (2. order) :-0.5688789E-01 (-0.2312336E-03)
number of electron 674.0000007 magnetization 0.6311429
augmentation part 200.1979725 magnetization 0.4903468
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.166931 electrons x Angstroem
Tr[quadrupol] -14398.291311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000815 eV
added-field ion interaction 8.455866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27569E-01 rms(broyden)= 0.27567E-01
rms(prec ) = 0.29025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
22.2117 7.4216 2.7506 2.7506 2.1906 1.7332 1.7332 1.7737 1.7737 1.3267
1.3267 0.9407 0.9407 0.9107 0.9107 0.6834 0.6834 0.6392 0.6392 0.5988
0.5988 0.6166 0.4966 0.3674 0.3674 0.4121 0.1240 0.3658 0.3284 0.3177
0.3177 0.2885 0.2608 0.2449 0.2449 0.2454 0.2295 0.2360 0.1956 0.1889
0.1889 0.1633 0.1709 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.10725333
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399830.07740608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61933283
PAW double counting = 61687.96530800 -60066.85305207
entropy T*S EENTRO = 0.00124665
eigenvalues EBANDS = -2597.53516001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52427681 eV
energy without entropy = -417.52552346 energy(sigma->0) = -417.52469236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12082
total energy-change (2. order) :-0.9398871E-01 (-0.5704283E-03)
number of electron 674.0000007 magnetization 0.1959843
augmentation part 200.1979198 magnetization 0.0925126
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.179712 electrons x Angstroem
Tr[quadrupol] -14397.985174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000945 eV
added-field ion interaction 13.928988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30446E-01 rms(broyden)= 0.30445E-01
rms(prec ) = 0.32114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
22.9537 6.6610 2.7491 2.5203 1.6398 1.6398 1.8141 1.8141 1.1787 1.1787
0.9297 0.9297 0.6419 0.6419 0.7454 0.7454 0.6203 0.6203 0.5426 0.5426
0.4405 0.4105 0.1235 0.3625 0.1525 0.3379 0.3211 0.3042 0.2845 0.2845
0.1654 0.1710 0.1962 0.1898 0.1889 0.2581 0.2439 0.2439 0.2321 0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.58024566
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399822.00340683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53133916
PAW double counting = 61694.03249142 -60072.95826944
entropy T*S EENTRO = 0.00112420
eigenvalues EBANDS = -2611.04999023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61826552 eV
energy without entropy = -417.61938972 energy(sigma->0) = -417.61864025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12278
total energy-change (2. order) :-0.9038240E-02 (-0.4408889E-03)
number of electron 674.0000007 magnetization 0.0625216
augmentation part 200.1829183 magnetization 0.0521755
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.106029 electrons x Angstroem
Tr[quadrupol] -14398.796926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000329 eV
added-field ion interaction 10.116140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20286E-01 rms(broyden)= 0.20283E-01
rms(prec ) = 0.22655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
22.8784 8.8068 2.7624 1.6238 1.6238 2.2605 1.8267 1.8267 1.3864 1.3864
0.9268 0.9268 0.6414 0.6414 0.7941 0.7941 0.6197 0.6197 0.5604 0.5604
0.4461 0.4461 0.1263 0.3628 0.3628 0.1514 0.3249 0.3064 0.1654 0.1710
0.1963 0.1889 0.1899 0.2814 0.2814 0.2777 0.2321 0.2503 0.2439 0.2439
0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.76801324
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399840.29319959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57234277
PAW double counting = 61685.03463930 -60063.89031820
entropy T*S EENTRO = 0.00111538
eigenvalues EBANDS = -2589.06809721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62730376 eV
energy without entropy = -417.62841914 energy(sigma->0) = -417.62767555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.4944417E-01 (-0.2367586E-03)
number of electron 674.0000007 magnetization 0.0287284
augmentation part 200.1788648 magnetization 0.0367116
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.114786 electrons x Angstroem
Tr[quadrupol] -14398.461917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction 11.636629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13174E-01 rms(broyden)= 0.13173E-01
rms(prec ) = 0.14382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
22.8750 9.8534 2.7725 1.6145 1.6145 2.0630 2.0630 1.6773 1.5519 1.5519
0.9215 0.9215 0.8452 0.8452 0.6157 0.6157 0.6379 0.6379 0.5477 0.5477
0.5406 0.5406 0.4034 0.3668 0.1501 0.1501 0.3351 0.3351 0.3064 0.1654
0.1710 0.1973 0.1890 0.1905 0.2886 0.2711 0.2619 0.2316 0.2465 0.2465
0.2440 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.28844544
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399833.85607484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52840858
PAW double counting = 61686.70023384 -60065.53794962
entropy T*S EENTRO = 0.00107462
eigenvalues EBANDS = -2597.04908649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67674793 eV
energy without entropy = -417.67782255 energy(sigma->0) = -417.67710614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11018
total energy-change (2. order) :-0.3383722E-01 (-0.9326285E-04)
number of electron 674.0000007 magnetization -0.0223672
augmentation part 200.1760834 magnetization -0.0052521
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.111143 electrons x Angstroem
Tr[quadrupol] -14398.378567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction 11.267309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11069E-01 rms(broyden)= 0.11069E-01
rms(prec ) = 0.12025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
22.8800 10.4495 2.8120 2.3658 2.3658 1.6048 1.6048 1.6316 1.6316 1.1890
1.1890 0.9215 0.9215 0.6208 0.6208 0.7324 0.7324 0.6617 0.6102 0.6102
0.5233 0.5233 0.4886 0.3808 0.1496 0.1496 0.3582 0.3359 0.3286 0.3080
0.1654 0.1710 0.1972 0.1904 0.1890 0.2883 0.2676 0.2676 0.2318 0.2356
0.2467 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.91914972
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399833.19646454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50194504
PAW double counting = 61685.59285460 -60064.41086326
entropy T*S EENTRO = 0.00115323
eigenvalues EBANDS = -2597.36656049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71058515 eV
energy without entropy = -417.71173838 energy(sigma->0) = -417.71096956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.3328186E-01 (-0.6071678E-04)
number of electron 674.0000007 magnetization -0.0672053
augmentation part 200.1754565 magnetization -0.0411026
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.101260 electrons x Angstroem
Tr[quadrupol] -14398.242677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction 7.244169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91044E-02 rms(broyden)= 0.91039E-02
rms(prec ) = 0.99716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
22.8462 11.1110 2.8984 2.4774 2.4774 1.6050 1.6050 1.7161 1.7161 1.1594
1.1594 0.9229 0.9229 0.8917 0.8917 0.6458 0.6458 0.6326 0.6326 0.6223
0.5559 0.5559 0.4877 0.4073 0.3677 0.1431 0.1431 0.3362 0.3336 0.3245
0.3044 0.1654 0.1710 0.1890 0.1904 0.1972 0.2883 0.2715 0.2654 0.2454
0.2425 0.2425 0.2335 0.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.89607145
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399834.36011606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47308603
PAW double counting = 61683.28248775 -60062.08940360
entropy T*S EENTRO = 0.00120421
eigenvalues EBANDS = -2592.19539734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74386701 eV
energy without entropy = -417.74507121 energy(sigma->0) = -417.74426841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.3522451E-01 (-0.3865576E-04)
number of electron 674.0000007 magnetization -0.0159026
augmentation part 200.1761477 magnetization 0.0121354
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.087033 electrons x Angstroem
Tr[quadrupol] -14398.287697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction 7.265020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14085E-01 rms(broyden)= 0.14084E-01
rms(prec ) = 0.20169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
18.7749 8.7725 2.4851 2.4851 2.2258 1.6301 1.6301 1.6252 1.6252 1.0147
0.9605 0.9605 0.7126 0.7126 0.6943 0.6943 0.4880 0.4880 0.5463 0.5463
0.5431 0.1027 0.3994 0.3994 0.3612 0.1504 0.1654 0.1708 0.3193 0.1905
0.1961 0.2136 0.2941 0.2941 0.2859 0.2640 0.2482 0.2482 0.2426 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.91700067
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399835.22750925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43670608
PAW double counting = 61681.90133740 -60060.71358309
entropy T*S EENTRO = 0.00110865
eigenvalues EBANDS = -2591.34235252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77909152 eV
energy without entropy = -417.78020017 energy(sigma->0) = -417.77946107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10636
total energy-change (2. order) :-0.1759573E-01 (-0.1811500E-04)
number of electron 674.0000007 magnetization -0.0438060
augmentation part 200.1760242 magnetization -0.0331504
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.080601 electrons x Angstroem
Tr[quadrupol] -14398.237377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 5.285265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13711E-01 rms(broyden)= 0.13711E-01
rms(prec ) = 0.19922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
19.1350 8.9862 2.5707 2.5707 2.1812 1.5848 1.5848 1.6964 1.6964 1.3380
0.9867 0.9867 0.7203 0.7203 0.6897 0.6897 0.5987 0.5987 0.4940 0.4940
0.4907 0.4907 0.4054 0.1031 0.3677 0.3419 0.1492 0.3174 0.1654 0.1708
0.1905 0.1961 0.2128 0.2985 0.2883 0.2779 0.2626 0.2357 0.2451 0.2451
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.93727712
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399836.09355271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41896204
PAW double counting = 61681.46817253 -60060.28622850
entropy T*S EENTRO = 0.00114370
eigenvalues EBANDS = -2588.49066197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79668725 eV
energy without entropy = -417.79783095 energy(sigma->0) = -417.79706848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.2467348E-01 (-0.2284798E-04)
number of electron 674.0000007 magnetization -0.0378703
augmentation part 200.1766121 magnetization -0.0224755
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.071230 electrons x Angstroem
Tr[quadrupol] -14398.347076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 5.520884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73647E-02 rms(broyden)= 0.73642E-02
rms(prec ) = 0.10188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
19.1132 9.9590 2.6853 2.6853 2.3541 1.6434 1.6434 1.7039 1.7039 1.7444
0.9366 0.9366 0.7279 0.7279 0.7975 0.7011 0.7011 0.5582 0.5582 0.5452
0.4667 0.4667 0.0795 0.4113 0.3899 0.3596 0.3200 0.3200 0.3065 0.1515
0.1654 0.1708 0.1893 0.1961 0.2087 0.2876 0.2674 0.2520 0.2357 0.2444
0.2444 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.17293767
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399837.68279647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39601022
PAW double counting = 61680.62203400 -60059.44150632
entropy T*S EENTRO = 0.00115730
eigenvalues EBANDS = -2587.13739768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82136073 eV
energy without entropy = -417.82251803 energy(sigma->0) = -417.82174650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10819
total energy-change (2. order) :-0.1229552E-01 (-0.2233096E-04)
number of electron 674.0000007 magnetization -0.0233537
augmentation part 200.1763395 magnetization -0.0092662
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.058439 electrons x Angstroem
Tr[quadrupol] -14398.449824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction 4.529465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42000E-02 rms(broyden)= 0.41993E-02
rms(prec ) = 0.47769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
19.1896 10.7088 2.7168 2.7168 2.4214 1.5844 1.5844 1.6962 1.6962 1.7522
0.9925 0.9925 0.8443 0.7326 0.7326 0.6927 0.6927 0.6040 0.6040 0.4744
0.4744 0.5389 0.0668 0.4260 0.4136 0.3780 0.3522 0.1523 0.1654 0.1708
0.1893 0.1959 0.2050 0.3174 0.3012 0.3012 0.2856 0.2672 0.2357 0.2493
0.2444 0.2444 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18156724
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399840.16798422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38746630
PAW double counting = 61679.62393386 -60058.44261059
entropy T*S EENTRO = 0.00124660
eigenvalues EBANDS = -2583.66547598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83365625 eV
energy without entropy = -417.83490285 energy(sigma->0) = -417.83407178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8576
total energy-change (2. order) :-0.1966564E-02 (-0.4710022E-05)
number of electron 674.0000007 magnetization -0.0067798
augmentation part 200.1759114 magnetization 0.0023569
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.053813 electrons x Angstroem
Tr[quadrupol] -14398.550408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 4.813129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31437E-02 rms(broyden)= 0.31433E-02
rms(prec ) = 0.33240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
19.1409 11.3111 2.7827 2.7827 2.3823 1.4818 1.4818 1.6682 1.6682 1.7171
1.2161 1.2161 1.0269 0.7270 0.7270 0.6754 0.6754 0.6595 0.6595 0.5048
0.5048 0.5758 0.0750 0.4446 0.4149 0.4124 0.3679 0.1513 0.3484 0.1654
0.1708 0.1894 0.1959 0.2043 0.3178 0.3041 0.2864 0.2864 0.2663 0.2354
0.2438 0.2438 0.2469 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46524644
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399841.67681492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38785508
PAW double counting = 61679.10930379 -60057.92649956
entropy T*S EENTRO = 0.00123697
eigenvalues EBANDS = -2582.44415116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83562281 eV
energy without entropy = -417.83685979 energy(sigma->0) = -417.83603514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7901
total energy-change (2. order) :-0.1316666E-02 (-0.4038698E-05)
number of electron 674.0000007 magnetization 0.0188715
augmentation part 200.1756922 magnetization 0.0233580
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.048849 electrons x Angstroem
Tr[quadrupol] -14398.626750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 4.660608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24805E-02 rms(broyden)= 0.24802E-02
rms(prec ) = 0.26865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
11.4610 11.4610 2.4974 2.4974 2.2058 2.2058 1.2778 1.2778 1.6781 1.3702
1.1453 0.8997 0.7075 0.7075 0.7219 0.6402 0.6082 0.4972 0.4972 0.0692
0.4448 0.4130 0.4130 0.3669 0.3669 0.1515 0.1652 0.1708 0.1897 0.2006
0.3210 0.3127 0.2892 0.2775 0.2666 0.2339 0.2369 0.2430 0.2430 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.31274062
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399843.05403771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38819059
PAW double counting = 61678.87124298 -60057.68825433
entropy T*S EENTRO = 0.00121880
eigenvalues EBANDS = -2580.91624097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83693948 eV
energy without entropy = -417.83815828 energy(sigma->0) = -417.83734574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7704
total energy-change (2. order) :-0.1064669E-02 (-0.3444047E-05)
number of electron 674.0000007 magnetization 0.0042197
augmentation part 200.1755110 magnetization 0.0029510
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.045800 electrons x Angstroem
Tr[quadrupol] -14398.670157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 4.506437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20254E-02 rms(broyden)= 0.20251E-02
rms(prec ) = 0.23104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
11.6024 11.6024 2.7966 2.7966 2.1534 2.1534 1.3380 1.3380 1.3768 1.3099
1.3099 0.8725 0.7689 0.7689 0.7120 0.7120 0.6344 0.4894 0.4894 0.5735
0.0692 0.4427 0.4082 0.4082 0.3759 0.3474 0.1515 0.3187 0.1708 0.1651
0.1898 0.1980 0.2854 0.2854 0.2716 0.2651 0.2332 0.2369 0.2428 0.2428
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.15857797
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399843.87110293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38821840
PAW double counting = 61678.73060473 -60057.54599379
entropy T*S EENTRO = 0.00122816
eigenvalues EBANDS = -2579.94773724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83800415 eV
energy without entropy = -417.83923231 energy(sigma->0) = -417.83841354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6840
total energy-change (2. order) :-0.6725299E-03 (-0.1410988E-05)
number of electron 674.0000007 magnetization 0.0069865
augmentation part 200.1756621 magnetization 0.0084590
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.042238 electrons x Angstroem
Tr[quadrupol] -14398.705028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 4.155903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14484E-02 rms(broyden)= 0.14481E-02
rms(prec ) = 0.17139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
11.9998 11.9998 3.0629 2.6702 2.1535 2.1535 1.3246 1.3246 1.4561 1.4561
1.3579 0.9718 0.9718 0.7976 0.7146 0.7146 0.6346 0.4779 0.4779 0.5812
0.0664 0.4620 0.4167 0.4167 0.3872 0.3597 0.1522 0.3326 0.1651 0.1708
0.1934 0.1897 0.3177 0.2862 0.2777 0.2675 0.2555 0.2338 0.2365 0.2449
0.2449 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.80805273
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399844.57051950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38775487
PAW double counting = 61678.63810243 -60057.45430240
entropy T*S EENTRO = 0.00122829
eigenvalues EBANDS = -2578.89719366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83867668 eV
energy without entropy = -417.83990497 energy(sigma->0) = -417.83908611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7003
total energy-change (2. order) :-0.6970349E-03 (-0.1566379E-05)
number of electron 674.0000007 magnetization 0.0079727
augmentation part 200.1755910 magnetization 0.0073771
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.040353 electrons x Angstroem
Tr[quadrupol] -14398.721077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 3.970487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16566E-02 rms(broyden)= 0.16563E-02
rms(prec ) = 0.22710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
12.1368 12.1368 3.2768 2.1374 2.1374 2.1767 2.1767 1.3557 1.3557 1.3548
1.3548 1.1147 1.0130 0.7287 0.7287 0.7990 0.5168 0.5168 0.6159 0.6159
0.0696 0.5087 0.4654 0.3870 0.3870 0.3833 0.1504 0.3574 0.1651 0.1708
0.1916 0.1895 0.3163 0.3243 0.2872 0.2778 0.2674 0.2329 0.2366 0.2469
0.2469 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.62264216
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399844.88266162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38749864
PAW double counting = 61678.50615359 -60057.32040325
entropy T*S EENTRO = 0.00124014
eigenvalues EBANDS = -2578.40204393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83937371 eV
energy without entropy = -417.84061385 energy(sigma->0) = -417.83978709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6504
total energy-change (2. order) :-0.3786475E-03 (-0.9493307E-06)
number of electron 674.0000007 magnetization 0.0060651
augmentation part 200.1756246 magnetization 0.0043841
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.037919 electrons x Angstroem
Tr[quadrupol] -14398.669066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 2.373312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18751E-02 rms(broyden)= 0.18749E-02
rms(prec ) = 0.26691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
12.3555 12.3555 3.6112 2.2829 2.2829 2.3064 2.3064 1.3581 1.3581 1.2739
1.2739 1.0744 1.0744 0.9074 0.7355 0.7355 0.6379 0.6379 0.5691 0.5691
0.5165 0.0680 0.4413 0.4413 0.3871 0.3871 0.3788 0.3513 0.1493 0.3188
0.3188 0.1651 0.1708 0.1907 0.1894 0.2875 0.2730 0.2658 0.2334 0.2334
0.2439 0.2439 0.2440 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.02547276
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399845.24054296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38774425
PAW double counting = 61678.51831667 -60057.33175233
entropy T*S EENTRO = 0.00123271
eigenvalues EBANDS = -2576.44842402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83975236 eV
energy without entropy = -417.84098507 energy(sigma->0) = -417.84016326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5467
total energy-change (2. order) :-0.1851396E-03 (-0.5460697E-06)
number of electron 674.0000007 magnetization -0.0016288
augmentation part 200.1756449 magnetization -0.0030387
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.037255 electrons x Angstroem
Tr[quadrupol] -14398.665893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.775964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52769E-03 rms(broyden)= 0.52678E-03
rms(prec ) = 0.57105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
10.4205 10.4205 3.7856 2.2778 2.2778 1.9901 1.9901 1.3232 1.0911 1.0911
0.7582 0.7582 0.8313 0.7259 0.7259 0.6845 0.6845 0.6266 0.0520 0.5513
0.5385 0.4549 0.3949 0.3773 0.3773 0.1651 0.1709 0.1893 0.1964 0.3407
0.3190 0.3190 0.2164 0.2783 0.2783 0.2638 0.2475 0.2475 0.2390 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42812548
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399845.65896664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38823980
PAW double counting = 61678.60836089 -60057.42185561
entropy T*S EENTRO = 0.00124241
eigenvalues EBANDS = -2575.43328438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83993750 eV
energy without entropy = -417.84117991 energy(sigma->0) = -417.84035164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5179
total energy-change (2. order) :-0.4231997E-04 (-0.2502179E-06)
number of electron 674.0000007 magnetization -0.0014460
augmentation part 200.1756984 magnetization -0.0012834
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.036573 electrons x Angstroem
Tr[quadrupol] -14398.674328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.525237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43488E-03 rms(broyden)= 0.43403E-03
rms(prec ) = 0.50828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
10.4213 10.4213 3.9247 2.2758 2.2758 1.9246 1.9246 1.5136 1.0735 1.0735
0.7573 0.7573 0.8224 0.7451 0.7451 0.6973 0.6973 0.6503 0.5911 0.0493
0.5200 0.4938 0.3860 0.3860 0.3839 0.3839 0.1651 0.1708 0.1900 0.1951
0.3370 0.3190 0.3190 0.2170 0.2786 0.2768 0.2637 0.2390 0.2476 0.2476
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17740065
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399845.96853420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38836818
PAW double counting = 61678.64330244 -60057.45754030
entropy T*S EENTRO = 0.00123800
eigenvalues EBANDS = -2574.87241514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83997982 eV
energy without entropy = -417.84121782 energy(sigma->0) = -417.84039249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3068
total energy-change (2. order) :-0.2642858E-04 (-0.6245495E-07)
number of electron 674.0000007 magnetization -0.0008150
augmentation part 200.1756899 magnetization -0.0006996
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.036257 electrons x Angstroem
Tr[quadrupol] -14398.679823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.512063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34617E-03 rms(broyden)= 0.34513E-03
rms(prec ) = 0.39013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
10.5166 10.5166 4.0778 2.2720 2.2720 2.2617 1.6725 1.6725 1.0976 1.0403
1.0403 0.7306 0.7306 0.8548 0.7150 0.7150 0.6971 0.6971 0.0490 0.5929
0.5314 0.5314 0.4008 0.4008 0.3878 0.3758 0.3758 0.1651 0.1709 0.3280
0.3206 0.1890 0.1990 0.2170 0.2791 0.2767 0.2337 0.2371 0.2465 0.2465
0.2588 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16422642
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399846.06235673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38848275
PAW double counting = 61678.66999828 -60057.48442325
entropy T*S EENTRO = 0.00124032
eigenvalues EBANDS = -2574.76537458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84000625 eV
energy without entropy = -417.84124657 energy(sigma->0) = -417.84041969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.3668349E-04 (-0.5601928E-07)
number of electron 674.0000007 magnetization 0.0005466
augmentation part 200.1756498 magnetization 0.0007276
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.035850 electrons x Angstroem
Tr[quadrupol] -14398.686377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.495096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59061E-03 rms(broyden)= 0.58999E-03
rms(prec ) = 0.80951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
10.5483 10.5483 4.0209 2.5891 2.3351 2.2703 1.7056 1.7056 1.2912 1.1715
1.1715 0.8640 0.7680 0.7680 0.6999 0.6999 0.6852 0.6852 0.6200 0.5587
0.5384 0.5384 0.0328 0.4017 0.3921 0.3921 0.3667 0.3551 0.3178 0.3178
0.1650 0.1709 0.1885 0.1885 0.2012 0.2168 0.2789 0.2768 0.2638 0.2386
0.2479 0.2479 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14726032
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399846.17731333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38868700
PAW double counting = 61678.73262230 -60057.54729185
entropy T*S EENTRO = 0.00123455
eigenvalues EBANDS = -2574.63344246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84004293 eV
energy without entropy = -417.84127748 energy(sigma->0) = -417.84045445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.7823374E-04 (-0.1016014E-06)
number of electron 674.0000007 magnetization 0.0014036
augmentation part 200.1756058 magnetization 0.0013383
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.035423 electrons x Angstroem
Tr[quadrupol] -14398.704438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.688654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60024E-03 rms(broyden)= 0.59965E-03
rms(prec ) = 0.86203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
10.5634 10.5634 4.0464 2.5560 2.5560 2.1432 1.6649 1.6649 1.5621 1.2021
1.2021 0.7223 0.7223 0.8544 0.7523 0.7523 0.7066 0.7066 0.0347 0.6516
0.6079 0.5365 0.5365 0.4049 0.4049 0.3863 0.3686 0.3686 0.1650 0.1708
0.1816 0.1879 0.1964 0.2135 0.3309 0.3192 0.3016 0.2807 0.2764 0.2639
0.2386 0.2479 0.2479 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34081957
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399846.29679701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38887358
PAW double counting = 61678.80122210 -60057.61616627
entropy T*S EENTRO = 0.00123650
eigenvalues EBANDS = -2574.70751018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84012117 eV
energy without entropy = -417.84135767 energy(sigma->0) = -417.84053333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2946
total energy-change (2. order) :-0.2509374E-04 (-0.3921192E-07)
number of electron 674.0000007 magnetization 0.0001928
augmentation part 200.1755913 magnetization -0.0000312
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.035173 electrons x Angstroem
Tr[quadrupol] -14398.715410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.781664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35592E-03 rms(broyden)= 0.35491E-03
rms(prec ) = 0.50866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
10.5530 5.8888 3.5351 2.4317 2.4317 2.0570 2.0570 1.4133 1.4133 1.1262
0.8525 0.8525 0.7084 0.7084 0.6646 0.6646 0.0385 0.5836 0.5669 0.5073
0.5073 0.4001 0.4001 0.3844 0.3474 0.3474 0.1649 0.1708 0.1788 0.3178
0.3197 0.2051 0.2202 0.2296 0.2841 0.2441 0.2482 0.2557 0.2725 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43382970
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399846.38802287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38901210
PAW double counting = 61678.80103124 -60057.61601857
entropy T*S EENTRO = 0.00123663
eigenvalues EBANDS = -2574.70941504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84014626 eV
energy without entropy = -417.84138289 energy(sigma->0) = -417.84055847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.1289216E-04 (-0.2993288E-07)
number of electron 674.0000007 magnetization 0.0015753
augmentation part 200.1756230 magnetization 0.0015698
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.034788 electrons x Angstroem
Tr[quadrupol] -14398.733522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.969741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19475E-03 rms(broyden)= 0.19290E-03
rms(prec ) = 0.27095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
10.6866 6.6673 3.7944 2.6056 2.4553 2.1388 2.1388 1.4928 1.3957 1.2087
0.8676 0.7177 0.7177 0.8016 0.8016 0.0409 0.6552 0.5936 0.5664 0.5527
0.5527 0.4074 0.4074 0.3867 0.3624 0.3499 0.3499 0.1648 0.1748 0.1706
0.1945 0.3180 0.3180 0.2193 0.2279 0.2783 0.2640 0.2640 0.2509 0.2458
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.62190841
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399846.49851684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38903593
PAW double counting = 61678.74597219 -60057.56097811
entropy T*S EENTRO = 0.00123792
eigenvalues EBANDS = -2574.78701921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84015915 eV
energy without entropy = -417.84139708 energy(sigma->0) = -417.84057179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.1824065E-04 (-0.3647209E-07)
number of electron 674.0000007 magnetization 0.0012036
augmentation part 200.1756204 magnetization 0.0009083
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.034588 electrons x Angstroem
Tr[quadrupol] -14398.742837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 2.061627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13882E-03 rms(broyden)= 0.13622E-03
rms(prec ) = 0.18605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
10.8267 6.7708 3.8476 2.6998 2.4179 2.1088 2.1088 1.8530 1.3427 1.3427
0.9125 0.8441 0.8441 0.7107 0.7107 0.7180 0.0406 0.6493 0.6003 0.5691
0.5063 0.5063 0.1647 0.1737 0.1704 0.1900 0.3898 0.3898 0.3863 0.3437
0.3437 0.3485 0.3175 0.3175 0.2183 0.2270 0.2788 0.2638 0.2638 0.2425
0.2460 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71379458
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399846.55850725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38912531
PAW double counting = 61678.73952187 -60057.55457179
entropy T*S EENTRO = 0.00123791
eigenvalues EBANDS = -2574.81897858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84017739 eV
energy without entropy = -417.84141531 energy(sigma->0) = -417.84059003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2650
total energy-change (2. order) :-0.1147801E-04 (-0.1953991E-07)
number of electron 674.0000007 magnetization 0.0006114
augmentation part 200.1756419 magnetization 0.0004086
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.034508 electrons x Angstroem
Tr[quadrupol] -14398.709441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.336146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72865E-04 rms(broyden)= 0.67786E-04
rms(prec ) = 0.76497E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
10.9448 6.9411 3.8547 3.0391 2.3803 2.3803 2.0705 1.8525 1.3851 1.3851
0.9974 0.8654 0.8654 0.7253 0.7253 0.7147 0.0390 0.6481 0.6084 0.5810
0.5415 0.5415 0.4123 0.4123 0.3873 0.3751 0.3517 0.3517 0.1647 0.1736
0.1705 0.1893 0.3158 0.3158 0.2161 0.2976 0.2272 0.2767 0.2416 0.2460
0.2505 0.2643 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98831400
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399846.58975625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38908075
PAW double counting = 61678.72552490 -60057.54062194
entropy T*S EENTRO = 0.00123832
eigenvalues EBANDS = -2574.06216920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84018887 eV
energy without entropy = -417.84142719 energy(sigma->0) = -417.84060164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2308
total energy-change (2. order) :-0.6555652E-05 (-0.6830144E-08)
number of electron 674.0000007 magnetization 0.0006114
augmentation part 200.1756419 magnetization 0.0004086
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.034329 electrons x Angstroem
Tr[quadrupol] -14398.695092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 1.021954 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67412201
Ewald energy TEWEN = 349970.29756723
-Hartree energ DENC = -399846.59024182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38900922
PAW double counting = 61678.71670702 -60057.53180797
entropy T*S EENTRO = 0.00123782
eigenvalues EBANDS = -2573.74742226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84019543 eV
energy without entropy = -417.84143325 energy(sigma->0) = -417.84060803
--------------------------------------------------------------------------------------------------------
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 -73.9170 2 -73.9136 3 -73.9196 4 -73.9077 5 -73.9182
6 -73.8944 7 -73.9128 8 -73.9177 9 -73.8930 10 -73.9098
11 -73.9088 12 -73.9095 13 -73.8958 14 -73.9050 15 -73.9119
16 -73.8994 17 -74.4284 18 -74.4250 19 -74.4348 20 -74.4213
21 -74.4246 22 -74.4247 23 -74.4246 24 -74.4019 25 -74.4312
26 -74.4365 27 -74.4200 28 -74.4040 29 -74.4433 30 -74.4317
31 -74.3986 32 -74.4368 33 -74.4224 34 -74.4021 35 -74.4393
36 -74.4168 37 -74.4080 38 -74.4172 39 -74.4175 40 -74.4108
41 -74.4197 42 -74.4310 43 -74.4297 44 -74.4183 45 -74.4176
46 -74.4225 47 -74.4203 48 -74.4086 49 -73.9962 50 -73.8794
51 -74.1641 52 -73.8908 53 -73.9016 54 -73.9178 55 -73.8967
56 -73.9276 57 -73.8840 58 -73.8944 59 -73.9107 60 -73.9215
61 -73.9277 62 -73.9082 63 -73.9353 64 -73.9242 65 -40.9596
66 -40.7557 67 -39.9329 68 -40.5184 69 -77.6049 70 -77.0961
71 -76.0845 72 -76.3086 73 -94.5419
E-fermi : -0.2526 XC(G=0): -5.1735 alpha+bet : -5.3823
Fermi energy: -0.2526201313
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9610 1.00000
2 -22.0816 1.00000
3 -21.4289 1.00000
4 -20.4887 1.00000
5 -10.3309 1.00000
6 -9.8579 1.00000
7 -9.6773 1.00000
8 -9.3641 1.00000
9 -8.5000 1.00000
10 -8.0263 1.00000
11 -8.0214 1.00000
12 -8.0195 1.00000
13 -8.0169 1.00000
14 -8.0115 1.00000
15 -8.0100 1.00000
16 -7.4073 1.00000
17 -7.3381 1.00000
18 -7.2667 1.00000
19 -7.0924 1.00000
20 -7.0861 1.00000
21 -7.0841 1.00000
22 -6.9616 1.00000
23 -6.9457 1.00000
24 -6.9427 1.00000
25 -6.9414 1.00000
26 -6.9295 1.00000
27 -6.9268 1.00000
28 -6.9247 1.00000
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31 -6.5906 1.00000
32 -6.4832 1.00000
33 -6.4800 1.00000
34 -6.4661 1.00000
35 -6.2881 1.00000
36 -6.2372 1.00000
37 -6.1930 1.00000
38 -6.1833 1.00000
39 -6.1821 1.00000
40 -6.1791 1.00000
41 -6.1780 1.00000
42 -6.1758 1.00000
43 -6.1743 1.00000
44 -6.1722 1.00000
45 -6.1702 1.00000
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48 -6.1654 1.00000
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50 -6.1641 1.00000
51 -6.1617 1.00000
52 -6.0835 1.00000
53 -6.0781 1.00000
54 -6.0772 1.00000
55 -6.0246 1.00000
56 -6.0228 1.00000
57 -6.0134 1.00000
58 -6.0092 1.00000
59 -6.0081 1.00000
60 -6.0040 1.00000
61 -5.8742 1.00000
62 -5.8270 1.00000
63 -5.8216 1.00000
64 -5.8201 1.00000
65 -5.8143 1.00000
66 -5.8117 1.00000
67 -5.7223 1.00000
68 -5.6963 1.00000
69 -5.6917 1.00000
70 -5.6909 1.00000
71 -5.6871 1.00000
72 -5.6867 1.00000
73 -5.6342 1.00000
74 -5.3485 1.00000
75 -5.3434 1.00000
76 -5.3414 1.00000
77 -5.3394 1.00000
78 -5.3379 1.00000
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80 -5.2653 1.00000
81 -5.2502 1.00000
82 -5.2465 1.00000
83 -5.2008 1.00000
84 -5.1826 1.00000
85 -5.1815 1.00000
86 -5.1795 1.00000
87 -5.1762 1.00000
88 -5.1541 1.00000
89 -5.1458 1.00000
90 -5.1450 1.00000
91 -5.1418 1.00000
92 -5.1394 1.00000
93 -5.1331 1.00000
94 -5.1296 1.00000
95 -4.8601 1.00000
96 -4.7528 1.00000
97 -4.7354 1.00000
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99 -4.7254 1.00000
100 -4.7225 1.00000
101 -4.7030 1.00000
102 -4.6830 1.00000
103 -4.6821 1.00000
104 -4.6795 1.00000
105 -4.6759 1.00000
106 -4.6734 1.00000
107 -4.6695 1.00000
108 -4.6668 1.00000
109 -4.6649 1.00000
110 -4.6630 1.00000
111 -4.6576 1.00000
112 -4.6502 1.00000
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114 -4.5443 1.00000
115 -4.5374 1.00000
116 -4.5354 1.00000
117 -4.5303 1.00000
118 -4.5288 1.00000
119 -4.4621 1.00000
120 -4.2885 1.00000
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122 -4.2531 1.00000
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124 -4.2437 1.00000
125 -4.2372 1.00000
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196 -3.1235 1.00000
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200 -3.1076 1.00000
201 -3.0729 1.00000
202 -3.0638 1.00000
203 -3.0568 1.00000
204 -3.0427 1.00000
205 -3.0375 1.00000
206 -3.0203 1.00000
207 -2.9982 1.00000
208 -2.9629 1.00000
209 -2.9616 1.00000
210 -2.9525 1.00000
211 -2.9375 1.00000
212 -2.9343 1.00000
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215 -2.9096 1.00000
216 -2.8725 1.00000
217 -2.8289 1.00000
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219 -2.5507 1.00000
220 -2.5486 1.00000
221 -2.5451 1.00000
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226 -2.4818 1.00000
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233 -2.3721 1.00000
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240 -2.2714 1.00000
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242 -2.2582 1.00000
243 -2.1936 1.00000
244 -2.1899 1.00000
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250 -1.9047 1.00000
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252 -1.8828 1.00000
253 -1.8813 1.00000
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255 -1.8391 1.00000
256 -1.8306 1.00000
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258 -1.8130 1.00000
259 -1.8056 1.00000
260 -1.8026 1.00000
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263 -1.7723 1.00000
264 -1.7707 1.00000
265 -1.7673 1.00000
266 -1.7657 1.00000
267 -1.7624 1.00000
268 -1.7554 1.00000
269 -1.6110 1.00000
270 -1.6049 1.00000
271 -1.6027 1.00000
272 -1.5880 1.00000
273 -1.5786 1.00000
274 -1.5748 1.00000
275 -1.5450 1.00000
276 -1.5398 1.00000
277 -1.5270 1.00000
278 -1.5220 1.00000
279 -1.5122 1.00000
280 -1.4941 1.00000
281 -1.4780 1.00000
282 -1.4716 1.00000
283 -1.4687 1.00000
284 -1.4641 1.00000
285 -1.4501 1.00000
286 -1.4443 1.00000
287 -1.4410 1.00000
288 -1.3288 1.00000
289 -1.3236 1.00000
290 -1.3135 1.00000
291 -1.3083 1.00000
292 -1.3058 1.00000
293 -1.3026 1.00000
294 -1.2912 1.00000
295 -1.2106 1.00000
296 -1.2054 1.00000
297 -1.1966 1.00000
298 -1.0213 1.00000
299 -1.0176 1.00000
300 -0.9858 1.00000
301 -0.8179 1.00000
302 -0.8090 1.00000
303 -0.7923 1.00000
304 -0.7873 1.00000
305 -0.7834 1.00000
306 -0.7808 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64312
E6 (eV) : -19.8933
E8 (eV) : -17.7498
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65220 1353.65220 1353.65220
Ewald 385637.59755384880.30738************ -248.69826 222.06697 157.16819
Hartree395810.86588395197.55674************ -118.04834 161.01004 177.72963
E(xc) -2990.36996 -2990.96272 -3010.15850 -0.51962 0.22112 -0.18524
Local ************************799522.29190 341.43822 -377.74095 -341.14203
n-local 307.94381 308.58542 243.63787 -0.53189 -0.03974 -0.47666
augment 3336.09135 3336.53155 3450.99636 1.07575 -0.62468 0.26061
Kinetic 9849.50869 9853.95591 10176.27947 25.15472 -5.23070 7.49776
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61774 -39.55270 -26.57671 0.00431 -0.01631 -0.03554
-------------------------------------------------------------------------------------
Total -68.19283 -66.67139 0.55641 -0.12511 -0.35423 0.81671
in kB -35.32777 -34.53958 0.28825 -0.06482 -0.18351 0.42310
external pressure = -23.19 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
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+01 0.472E+00 0.286E+04 0.101E+01 -.454E+00 -.286E+04 -.398E-02 -.156E-01 -.104E+01 0.283E-03 -.538E-03 -.293E-02
-.158E+00 -.112E+01 0.287E+04 0.160E+00 0.113E+01 -.286E+04 -.141E-02 -.480E-02 -.104E+01 0.553E-04 -.181E-03 -.309E-02
-.405E+00 -.234E+00 0.287E+04 0.399E+00 0.243E+00 -.287E+04 0.696E-02 -.677E-02 -.106E+01 0.128E-03 -.376E-03 -.290E-02
-.466E+00 -.132E+01 0.287E+04 0.454E+00 0.132E+01 -.287E+04 0.117E-01 -.218E-02 -.111E+01 -.598E-03 0.242E-03 -.286E-02
-.993E+00 0.278E+00 0.286E+04 0.986E+00 -.300E+00 -.286E+04 0.703E-02 0.214E-01 -.106E+01 -.405E-03 -.409E-04 -.271E-02
-.222E+01 -.106E+01 0.286E+04 0.214E+01 0.102E+01 -.286E+04 0.779E-01 0.383E-01 -.109E+01 -.444E-03 0.248E-03 -.270E-02
-.132E+01 0.147E+00 0.287E+04 0.132E+01 -.164E+00 -.287E+04 0.422E-02 0.137E-01 -.110E+01 0.314E-03 -.461E-03 -.275E-02
-.123E+00 -.820E+00 0.286E+04 0.106E+00 0.834E+00 -.286E+04 0.149E-01 -.131E-01 -.107E+01 -.628E-03 0.360E-03 -.285E-02
0.247E-01 0.557E+00 0.287E+04 -.374E-01 -.514E+00 -.287E+04 0.128E-01 -.384E-01 -.110E+01 -.123E-03 0.331E-03 -.296E-02
0.554E+00 0.158E+01 0.286E+04 -.546E+00 -.152E+01 -.286E+04 -.879E-02 -.492E-01 -.107E+01 -.996E-04 0.789E-04 -.294E-02
0.428E+00 0.159E+00 0.287E+04 -.421E+00 -.153E+00 -.286E+04 -.662E-02 -.545E-02 -.110E+01 0.666E-03 -.954E-04 -.320E-02
0.777E+00 0.639E+00 0.287E+04 -.801E+00 -.608E+00 -.287E+04 0.263E-01 -.286E-01 -.109E+01 -.310E-03 0.255E-03 -.294E-02
0.678E+00 -.178E+00 0.287E+04 -.637E+00 0.139E+00 -.286E+04 -.371E-01 0.382E-01 -.109E+01 0.667E-03 -.217E-04 -.298E-02
0.946E+00 0.404E+00 0.287E+04 -.942E+00 -.428E+00 -.287E+04 -.237E-02 0.239E-01 -.107E+01 0.475E-03 -.157E-03 -.295E-02
0.156E+01 -.120E+00 0.286E+04 -.152E+01 0.104E+00 -.286E+04 -.409E-01 0.137E-01 -.107E+01 0.403E-03 0.104E-03 -.315E-02
0.131E+01 0.740E+00 0.286E+04 -.132E+01 -.735E+00 -.286E+04 0.400E-02 -.375E-02 -.998E+00 -.384E-03 0.251E-03 -.292E-02
0.439E+00 -.101E+01 0.105E+04 -.440E+00 0.990E+00 -.105E+04 0.251E-02 0.117E-01 -.359E+00 0.234E-03 -.583E-03 -.974E-02
-.173E+01 -.407E-01 0.106E+04 0.176E+01 0.460E-01 -.106E+04 -.195E-01 -.351E-02 -.353E+00 0.811E-04 -.561E-03 -.950E-02
-.214E+01 -.195E+01 0.105E+04 0.214E+01 0.196E+01 -.105E+04 -.225E-02 -.712E-02 -.360E+00 -.963E-04 -.555E-03 -.929E-02
0.395E+01 -.807E-01 0.105E+04 -.395E+01 0.674E-01 -.105E+04 0.465E-02 0.385E-02 -.326E+00 -.364E-03 -.187E-03 -.929E-02
-.101E+00 0.195E+01 0.105E+04 0.795E-01 -.194E+01 -.105E+04 0.160E-01 -.123E-01 -.350E+00 0.437E-04 0.553E-05 -.955E-02
0.357E+01 0.385E+01 0.105E+04 -.355E+01 -.382E+01 -.105E+04 -.284E-01 -.205E-01 -.372E+00 -.509E-03 0.419E-03 -.903E-02
0.433E+00 -.640E+00 0.106E+04 -.409E+00 0.679E+00 -.106E+04 -.169E-01 -.363E-01 -.339E+00 -.621E-03 0.255E-03 -.906E-02
0.349E+00 0.918E+00 0.105E+04 -.240E+00 -.860E+00 -.105E+04 -.842E-01 -.447E-01 -.425E+00 -.427E-03 0.244E-03 -.928E-02
-.336E+01 -.483E+00 0.107E+04 0.336E+01 0.499E+00 -.107E+04 0.878E-02 -.109E-01 -.342E+00 0.382E-03 -.286E-03 -.926E-02
-.638E+00 -.431E+01 0.106E+04 0.642E+00 0.428E+01 -.106E+04 0.101E-02 0.329E-01 -.384E+00 -.146E-03 0.290E-04 -.912E-02
0.127E+01 -.951E+00 0.106E+04 -.129E+01 0.935E+00 -.106E+04 0.121E-01 0.106E-01 -.290E+00 -.986E-04 0.897E-04 -.904E-02
0.216E+01 -.261E+01 0.106E+04 -.218E+01 0.255E+01 -.106E+04 0.197E-01 0.350E-01 -.347E+00 0.599E-05 0.149E-04 -.957E-02
-.311E+01 0.217E+01 0.106E+04 0.309E+01 -.215E+01 -.106E+04 0.266E-01 -.159E-01 -.415E+00 0.413E-03 0.159E-03 -.973E-02
-.123E+00 0.140E+01 0.106E+04 0.109E+00 -.138E+01 -.106E+04 0.180E-01 -.127E-01 -.365E+00 0.657E-03 0.184E-03 -.100E-01
-.614E+00 0.393E+01 0.106E+04 0.541E+00 -.392E+01 -.106E+04 0.556E-01 -.670E-02 -.353E+00 0.520E-03 0.340E-03 -.946E-02
-.290E+00 -.156E+01 0.106E+04 0.303E+00 0.158E+01 -.106E+04 -.780E-02 -.169E-01 -.344E+00 -.821E-04 0.426E-03 -.954E-02
0.405E+01 0.140E+02 -.758E+03 -.424E+01 -.139E+02 0.758E+03 0.177E+00 -.876E-01 0.118E+00 -.166E-03 0.425E-03 -.902E-02
0.118E+02 -.113E+02 -.765E+03 -.118E+02 0.112E+02 0.765E+03 0.889E-02 0.114E+00 0.243E+00 0.633E-04 -.335E-03 -.921E-02
0.159E+02 0.927E+01 -.796E+03 -.156E+02 -.911E+01 0.796E+03 -.294E+00 -.164E+00 -.117E-01 -.242E-03 0.611E-04 -.931E-02
0.594E+01 -.523E+01 -.778E+03 -.593E+01 0.522E+01 0.778E+03 -.102E-01 0.916E-02 0.416E+00 0.501E-04 -.690E-03 -.943E-02
-.172E+01 0.146E+02 -.774E+03 0.176E+01 -.146E+02 0.774E+03 -.386E-01 -.166E-01 0.472E+00 0.914E-04 0.564E-03 -.922E-02
-.105E+01 -.115E+01 -.786E+03 0.107E+01 0.115E+01 0.785E+03 -.189E-01 0.899E-03 0.450E+00 -.297E-03 -.484E-03 -.927E-02
0.402E+01 0.111E+02 -.781E+03 -.403E+01 -.111E+02 0.781E+03 0.692E-02 0.176E-01 0.412E+00 -.614E-03 0.468E-03 -.908E-02
0.543E+01 -.570E+01 -.775E+03 -.539E+01 0.571E+01 0.775E+03 -.426E-01 -.408E-02 0.510E+00 0.402E-03 -.432E-03 -.946E-02
-.115E+02 -.782E+01 -.771E+03 0.115E+02 0.781E+01 0.771E+03 -.247E-03 0.192E-01 0.423E+00 -.139E-03 -.427E-03 -.927E-02
-.138E+02 0.101E+02 -.748E+03 0.138E+02 -.102E+02 0.747E+03 -.132E-02 0.853E-01 0.476E+00 0.226E-03 0.421E-03 -.934E-02
-.634E+01 -.132E+02 -.738E+03 0.634E+01 0.132E+02 0.737E+03 0.222E-02 -.255E-01 0.370E+00 0.299E-04 -.923E-04 -.904E-02
-.412E+01 0.419E+01 -.776E+03 0.416E+01 -.424E+01 0.776E+03 -.439E-01 0.593E-01 0.506E+00 0.191E-03 0.532E-04 -.963E-02
-.568E+01 -.935E+01 -.777E+03 0.568E+01 0.936E+01 0.776E+03 0.539E-02 -.584E-02 0.460E+00 -.394E-03 -.144E-03 -.917E-02
0.147E+01 0.133E+01 -.783E+03 -.150E+01 -.129E+01 0.783E+03 0.253E-01 -.377E-01 0.471E+00 -.169E-04 0.312E-03 -.949E-02
0.123E+01 -.144E+02 -.763E+03 -.129E+01 0.144E+02 0.762E+03 0.624E-01 -.425E-01 0.551E+00 0.291E-03 -.904E-04 -.936E-02
-.368E+01 0.465E+01 -.785E+03 0.368E+01 -.465E+01 0.785E+03 -.247E-02 0.696E-02 0.378E+00 0.539E-03 0.389E-03 -.961E-02
-.300E+02 0.250E+02 -.240E+04 0.304E+02 -.252E+02 0.240E+04 -.342E+00 0.179E+00 0.165E+01 0.280E-05 0.234E-03 -.324E-02
0.949E+01 0.764E+02 -.257E+04 -.937E+01 -.768E+02 0.257E+04 -.116E+00 0.350E+00 0.993E+00 -.191E-03 0.543E-03 -.281E-02
0.622E+02 0.328E+02 -.246E+04 -.626E+02 -.330E+02 0.246E+04 0.344E+00 0.283E+00 0.221E+01 0.584E-04 -.266E-05 -.287E-02
-.298E+02 0.572E+02 -.259E+04 0.298E+02 -.573E+02 0.259E+04 -.135E-01 0.604E-01 0.640E+00 0.683E-04 0.514E-03 -.280E-02
0.112E+02 -.843E+02 -.251E+04 -.110E+02 0.847E+02 0.251E+04 -.145E+00 -.468E+00 0.845E+00 0.219E-03 -.258E-03 -.314E-02
0.500E+01 -.213E+02 -.263E+04 -.502E+01 0.213E+02 0.263E+04 0.186E-01 -.113E-01 0.904E+00 0.325E-03 -.134E-03 -.285E-02
0.440E+02 -.475E+02 -.258E+04 -.441E+02 0.478E+02 0.258E+04 0.146E+00 -.256E+00 0.722E+00 0.199E-03 -.461E-03 -.296E-02
0.245E+01 0.105E+02 -.263E+04 -.245E+01 -.105E+02 0.263E+04 0.324E-03 0.366E-01 0.948E+00 0.346E-04 -.180E-04 -.259E-02
0.289E+02 0.384E+02 -.262E+04 -.291E+02 -.387E+02 0.262E+04 0.136E+00 0.296E+00 0.113E+01 -.518E-04 0.264E-03 -.310E-02
0.316E+02 0.859E+01 -.261E+04 -.320E+02 -.860E+01 0.260E+04 0.319E+00 0.509E-02 0.107E+01 0.566E-04 -.820E-04 -.318E-02
-.915E+01 0.182E+02 -.263E+04 0.915E+01 -.182E+02 0.263E+04 -.412E-03 0.909E-02 0.950E+00 0.170E-03 0.242E-03 -.313E-02
-.570E+02 0.114E+02 -.257E+04 0.571E+02 -.114E+02 0.257E+04 -.142E+00 0.112E-02 0.747E+00 -.112E-03 0.111E-03 -.313E-02
-.601E+01 -.569E+00 -.263E+04 0.601E+01 0.543E+00 0.263E+04 -.122E-01 0.280E-01 0.969E+00 -.392E-03 0.117E-04 -.284E-02
-.437E+02 -.618E+02 -.256E+04 0.438E+02 0.618E+02 0.256E+04 -.600E-01 0.490E-02 0.417E+00 -.261E-03 -.303E-03 -.305E-02
-.128E+01 -.331E+02 -.262E+04 0.132E+01 0.332E+02 0.262E+04 -.468E-01 -.162E-02 0.942E+00 0.312E-04 -.149E-03 -.310E-02
-.129E+02 -.230E+02 -.262E+04 0.129E+02 0.230E+02 0.262E+04 0.217E-01 0.878E-03 0.967E+00 -.161E-03 -.509E-03 -.291E-02
-.543E+02 0.823E+02 -.278E+03 0.587E+02 -.887E+02 0.276E+03 -.453E+01 0.648E+01 0.149E+01 0.759E-05 -.456E-05 0.226E-03
-.481E+02 -.716E+02 -.264E+03 0.517E+02 0.775E+02 0.260E+03 -.372E+01 -.604E+01 0.313E+01 0.419E-05 0.828E-05 0.201E-03
-.407E+02 0.423E+01 -.312E+03 0.478E+02 -.446E+01 0.314E+03 -.734E+01 0.170E+00 -.125E+01 0.332E-04 -.190E-05 0.221E-03
0.430E+02 -.846E+02 -.319E+03 -.456E+02 0.920E+02 0.320E+03 0.260E+01 -.762E+01 -.825E+00 -.125E-04 0.293E-04 0.231E-03
0.713E+00 0.317E+02 -.172E+04 -.348E+02 -.299E+02 0.174E+04 0.342E+02 -.173E+01 -.199E+02 0.276E-04 0.307E-04 0.135E-02
0.145E+03 0.522E+02 -.187E+04 -.168E+03 -.878E+02 0.187E+04 0.233E+02 0.358E+02 -.122E+00 -.242E-04 -.393E-04 0.138E-02
-.310E+03 0.312E+02 -.144E+04 0.356E+03 -.321E+02 0.144E+04 -.475E+02 0.101E+01 0.748E+01 -.156E-04 -.339E-04 0.177E-02
0.144E+03 -.246E+03 -.144E+04 -.168E+03 0.289E+03 0.145E+04 0.241E+02 -.426E+02 -.964E+01 -.213E-04 -.131E-04 0.183E-02
0.867E+02 0.199E+03 -.148E+04 -.908E+02 -.206E+03 0.149E+04 0.529E+01 0.719E+01 -.193E+01 0.250E-04 -.161E-04 0.183E-02
-----------------------------------------------------------------------------------------------
-.264E+02 0.697E+01 0.225E+02 0.341E-12 0.853E-13 0.159E-10 0.264E+02 -.697E+01 -.221E+02 0.270E-04 -.439E-04 -.385E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06406 6.39232 29.04678 -0.001588 0.001957 -0.051574
9.67910 8.79122 29.04503 0.000617 -0.002659 -0.048720
8.29409 6.39262 29.04576 0.001527 0.001926 -0.056920
6.90719 8.79311 29.04164 -0.000823 0.001071 -0.065061
12.45078 3.99092 0.00018 -0.000544 -0.000952 -0.041139
11.06461 1.59166 29.04579 -0.004996 -0.000513 -0.062490
9.67961 3.99061 29.04384 -0.000337 -0.003107 -0.064292
2.75017 1.59197 0.00149 -0.002336 0.000639 -0.044622
15.22134 8.79368 29.04185 -0.000012 0.005109 -0.058599
13.83531 6.39198 29.04810 -0.000756 0.003471 -0.043899
12.45040 8.79185 29.04371 0.000962 0.001418 -0.059660
5.52083 6.39255 29.04507 0.001580 0.001968 -0.048567
8.29410 1.58969 29.04494 0.004933 -0.000345 -0.063305
6.90733 3.99027 29.04507 0.002491 0.000414 -0.044451
5.52093 1.58989 29.05125 0.002519 -0.002029 -0.045940
4.13435 3.99042 29.05192 -0.000361 0.000935 -0.054160
12.45081 7.18937 2.28271 0.001517 -0.006437 0.025209
11.06708 4.79089 2.28322 0.007073 0.001180 0.018383
9.68032 7.19041 2.28520 0.001718 -0.000306 0.034662
13.84053 4.78845 2.29512 0.010965 -0.009515 0.059277
11.06439 9.59050 2.28345 -0.005182 0.000088 0.024073
4.13703 2.39400 2.29869 -0.009300 0.009412 0.047333
8.29624 9.59259 2.28139 0.006125 0.002989 0.019204
12.46058 2.39470 2.29379 0.024316 0.013136 0.042661
8.29462 4.79016 2.27696 0.003275 0.004976 0.014801
6.90877 7.19227 2.27685 0.004205 0.001597 0.020337
5.52028 4.78941 2.28435 -0.011564 -0.005296 0.041737
15.22238 7.18819 2.27890 0.001411 -0.017831 0.027909
9.68218 2.39001 2.28222 0.008648 -0.002869 0.021714
13.83723 9.59296 2.28135 0.004175 0.003613 0.017718
6.90357 2.39152 2.28308 -0.016358 0.007003 0.024295
16.61045 9.59552 2.27760 0.005397 0.004278 0.014405
5.51201 3.19097 4.55298 -0.009124 -0.003170 0.013968
4.13808 5.58518 4.55203 0.002300 0.009376 0.029772
2.76617 3.19554 4.58140 0.001513 0.005803 0.042350
12.45063 5.58705 4.54320 -0.000969 0.003343 0.032324
6.91100 0.78909 4.53693 0.003644 0.005807 0.021330
11.06933 7.98780 4.53862 0.004459 0.007031 0.021602
4.13609 0.78336 4.54420 -0.000834 0.002586 0.030526
13.84176 7.99172 4.53037 0.000870 0.003951 0.023456
9.68217 5.58306 4.53865 -0.000141 0.001492 0.019643
8.29924 3.18061 4.52448 0.000909 0.004235 0.015903
6.91379 5.59424 4.52434 -0.001196 0.004729 0.024236
11.07312 3.18367 4.53676 -0.005116 0.006474 0.029253
8.29374 7.99119 4.53466 -0.001646 0.001283 0.025732
1.36724 0.79209 4.53753 -0.003188 0.002151 0.021312
5.52089 7.99767 4.52200 -0.001537 -0.000524 0.024749
9.68341 0.78879 4.54147 -0.000943 0.003960 0.021007
6.92124 3.98229 6.77776 0.010375 -0.001346 -0.046086
5.52685 1.56389 6.83594 0.000736 0.013417 -0.006435
4.12153 3.98687 6.90348 0.010859 -0.005034 -0.013708
8.29839 1.57867 6.84716 -0.004116 0.013769 -0.000517
5.53477 6.41028 6.80981 -0.004710 -0.009810 0.008586
15.22548 8.78912 6.83869 -0.001296 0.006888 -0.013181
13.82552 6.40393 6.83070 0.003453 -0.000463 -0.001903
12.45378 8.78394 6.83992 -0.000409 0.007613 -0.011928
2.74467 1.56568 6.84762 -0.002597 0.004844 -0.004937
12.43167 3.98583 6.84711 -0.002644 0.002482 -0.010544
11.06630 1.58172 6.84451 -0.009048 0.005876 -0.010535
9.68705 3.98249 6.83825 -0.019519 0.010779 0.008611
9.68207 8.77943 6.84244 -0.005243 0.001217 -0.014864
8.30419 6.38942 6.84182 -0.018501 -0.015687 0.022588
6.91169 8.78560 6.83562 -0.002537 -0.001545 -0.014687
11.06409 6.38578 6.84425 -0.007162 0.004216 -0.015617
7.52207 3.45121 9.38730 -0.112599 0.090073 -0.059089
7.44719 4.99563 9.17077 -0.106426 -0.139401 0.046648
5.25638 4.26783 9.35046 -0.154352 -0.060537 -0.084921
3.97926 5.19372 9.28371 0.000214 -0.187785 -0.011461
6.95467 4.23440 9.57801 0.143330 0.039569 -0.371638
4.26889 4.25917 9.18330 0.003139 0.110061 -0.012206
8.64603 4.37937 11.75172 -0.963445 0.061363 0.407918
6.52438 5.63250 12.24242 0.034879 0.043542 -0.087613
7.19153 4.37186 11.98174 1.179324 -0.067948 0.300039
-----------------------------------------------------------------------------------
total drift: 0.000123 0.000162 -0.000348
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4833123682 eV
energy without entropy= -455.4845501869 energy(sigma->0) = -455.48372497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.375 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.214 7.204 7.793
5 0.376 0.215 7.202 7.792
6 0.376 0.214 7.205 7.794
7 0.375 0.215 7.203 7.793
8 0.376 0.215 7.202 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.215 7.203 7.792
11 0.375 0.214 7.203 7.793
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.204 7.794
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.203 7.793
16 0.376 0.214 7.203 7.793
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.837
20 0.365 0.273 7.198 7.836
21 0.366 0.274 7.198 7.837
22 0.366 0.274 7.198 7.837
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.839
25 0.366 0.275 7.198 7.838
26 0.366 0.275 7.197 7.838
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.200 7.839
29 0.366 0.275 7.195 7.836
30 0.366 0.274 7.196 7.836
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.836
33 0.366 0.275 7.196 7.837
34 0.365 0.272 7.198 7.836
35 0.366 0.274 7.192 7.832
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.835
42 0.367 0.274 7.197 7.838
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.837
46 0.366 0.273 7.198 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.838
49 0.374 0.224 7.215 7.814
50 0.374 0.213 7.210 7.797
51 0.353 0.232 7.174 7.759
52 0.376 0.215 7.205 7.796
53 0.376 0.216 7.214 7.806
54 0.376 0.215 7.201 7.792
55 0.377 0.216 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.793
58 0.375 0.213 7.207 7.795
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.203 7.796
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.205 7.801
63 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.148 0.615 0.346 2.110
66 1.136 0.616 0.339 2.092
67 1.136 0.688 0.335 2.160
68 1.162 0.617 0.345 2.124
69 0.147 0.641 0.000 0.789
70 0.147 0.638 0.000 0.785
71 0.155 0.621 0.000 0.776
72 0.155 0.623 0.000 0.778
73 0.523 0.691 0.108 1.322
--------------------------------------------------
tot 29.41 21.40 462.31 513.12
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 -0.000 -0.000 -0.000 -0.000
5 0.000 -0.000 0.000 0.000
6 -0.000 -0.000 0.000 0.000
7 -0.000 -0.000 0.000 0.000
8 -0.000 -0.000 0.000 0.000
9 -0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.000 -0.000 -0.000 -0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 -0.000 0.000 0.000 0.000
15 -0.000 0.000 0.000 0.000
16 0.000 0.000 0.000 0.000
17 -0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 -0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 -0.000 -0.000 0.000 0.000
26 -0.000 -0.000 0.000 0.000
27 -0.000 -0.000 0.000 0.000
28 -0.000 -0.000 0.000 0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 -0.000 0.000 0.000
32 0.000 0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6313.765
User time (sec): 5157.907
System time (sec): 1155.858
Elapsed time (sec): 6321.602
Maximum memory used (kb): 211400.
Average memory used (kb): N/A
Minor page faults: 615274
Major page faults: 4
Voluntary context switches: 3404