./iterations/neb1_max1_image02_iter1_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 2024.09.23 22:49:48
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 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 19 2.78
18 2.78
2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.78
19 2.78
4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.78 26 2.78
23 2.78
5 0.916 0.416 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.78 24 2.78
20 2.78
6 0.916 0.166 1.000- 7 2.77 5 2.77 4 2.77 13 2.77 8 2.77 9 2.77 32 2.78 29 2.78
24 2.79
7 0.666 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.78
18 2.78
8 0.166 0.166 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.78 24 2.78
22 2.79
9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.78 32 2.78
30 2.78
10 0.916 0.666 0.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78
20 2.79
11 0.666 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 30 2.78 21 2.78
17 2.78
12 0.166 0.666 1.000- 10 2.77 9 2.77 4 2.77 16 2.77 3 2.77 14 2.77 28 2.78 26 2.78
27 2.78
13 0.666 0.166 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.416 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 27 2.78
31 2.78
15 0.416 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
22 2.79
16 0.166 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.78
22 2.78
17 0.749 0.749 0.078- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77
36 2.77 10 2.78 1 2.78 11 2.78
18 0.749 0.499 0.078- 41 2.77 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.499 0.749 0.078- 45 2.77 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77
41 2.77 1 2.78 3 2.78 2 2.78
20 0.999 0.499 0.078- 36 2.77 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77
16 2.78 5 2.78 10 2.79 35 2.79
21 0.499 0.999 0.078- 37 2.77 39 2.77 23 2.77 38 2.77 19 2.77 30 2.77 31 2.77 17 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.249 0.249 0.079- 33 2.77 24 2.77 31 2.77 39 2.77 27 2.77 20 2.77 23 2.77 21 2.77
16 2.78 8 2.79 15 2.79 35 2.79
23 0.249 0.999 0.078- 46 2.77 45 2.77 39 2.77 21 2.77 24 2.77 32 2.77 26 2.77 19 2.77
22 2.77 8 2.78 2 2.78 4 2.78
24 0.999 0.250 0.078- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.78 5 2.78 6 2.79 35 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 29 2.77 41 2.77 31 2.77 19 2.77 18 2.77 27 2.77
26 2.77 7 2.78 14 2.78 3 2.78
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77
25 2.77 3 2.78 12 2.78 4 2.78
27 0.249 0.499 0.078- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 16 2.78
34 2.78 33 2.78 14 2.78 12 2.78
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 17 2.77 27 2.77 26 2.77 30 2.77 32 2.78
10 2.78 12 2.78 9 2.78 34 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 30 2.77 48 2.77 31 2.78
24 2.78 6 2.78 7 2.78 13 2.78
30 0.749 0.999 0.078- 37 2.76 40 2.76 21 2.77 29 2.77 31 2.77 17 2.77 28 2.77 32 2.77
48 2.77 13 2.78 11 2.78 9 2.78
31 0.499 0.249 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.78
15 2.78 14 2.78 13 2.78 33 2.78
32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.77
28 2.78 6 2.78 4 2.78 9 2.78
33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.77 39 2.77 37 2.78 27 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.84
34 0.083 0.582 0.157- 35 2.76 33 2.76 36 2.77 20 2.77 43 2.78 40 2.78 27 2.78 47 2.78
53 2.78 28 2.79 55 2.80 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79
20 2.79 57 2.79 24 2.80 51 2.81
36 0.833 0.582 0.156- 20 2.77 41 2.77 38 2.77 18 2.77 44 2.77 35 2.77 17 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.583 0.082 0.156- 30 2.76 42 2.77 21 2.77 31 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.583 0.832 0.156- 17 2.77 19 2.77 36 2.77 21 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 0.333 0.082 0.156- 45 2.77 21 2.77 23 2.77 22 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.833 0.833 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 0.582 0.156- 18 2.77 43 2.77 36 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.583 0.332 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.78 49 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 2.76 46 2.76 29 2.77 48 2.77 18 2.77 36 2.77 42 2.77 41 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.333 0.832 0.156- 19 2.77 43 2.77 39 2.77 23 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 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.77 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.082 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 2.79 54 2.81 63 2.81
48 0.833 0.082 0.156- 47 2.76 42 2.76 40 2.77 44 2.77 46 2.77 37 2.77 32 2.77 30 2.77
29 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.415 0.233- 66 2.65 33 2.76 60 2.76 42 2.76 52 2.77 62 2.78 43 2.78 65 2.78
50 2.79 53 2.80 51 2.80
50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 39 2.79 49 2.79 51 2.80
33 2.80
51 0.165 0.415 0.237- 68 2.65 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 53 2.81
35 2.81 33 2.84 34 2.84
52 0.667 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.166 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.80 49 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 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 58 2.79 36 2.79 34 2.80 53 2.80
40 2.80
56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 59 2.76 61 2.76 50 2.78 51 2.79 35 2.79 46 2.80 58 2.80
39 2.80
58 0.914 0.415 0.235- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80
36 2.81
59 0.916 0.165 0.235- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.667 0.415 0.235- 58 2.74 49 2.76 59 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.82
61 0.417 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.81
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 49 2.78 60 2.78 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 59 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.666 0.665 0.235- 62 2.76 58 2.76 55 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.490 0.358 0.326- 69 0.97 66 1.54 67 2.33 49 2.78
66 0.407 0.516 0.317- 69 0.97 65 1.54 67 2.26 49 2.65
67 0.252 0.440 0.322- 70 1.00 68 1.57 66 2.26 65 2.33 51 2.71
68 0.088 0.531 0.320- 70 0.96 67 1.57 51 2.65
69 0.403 0.441 0.333- 66 0.97 65 0.97
70 0.165 0.438 0.315- 68 0.96 67 1.00
71 0.544 0.458 0.404-
72 0.294 0.585 0.424-
73 0.412 0.466 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665591140 0.666046050 0.999974920
0.415679440 0.915961030 0.999929750
0.415674400 0.666070210 0.999956960
0.165612360 0.916080550 0.999872420
0.915676990 0.415989770 0.000103070
0.915636280 0.166072770 0.999968050
0.665711970 0.415969410 0.999923450
0.165654760 0.166087970 0.000135380
0.915547400 0.916085390 0.999870780
0.915581150 0.666004420 0.000002180
0.665641230 0.915989340 0.999916290
0.165585930 0.666054140 0.999935680
0.665721390 0.165932560 0.999948740
0.415672540 0.415939110 0.999929420
0.415636120 0.165950260 0.000076020
0.165608830 0.415946760 0.000105050
0.749064570 0.749206990 0.078253630
0.749129450 0.499281200 0.078275140
0.499108250 0.749248810 0.078295360
0.999218010 0.499200460 0.078478310
0.499043000 0.999229090 0.078272940
0.249053480 0.249461230 0.078580880
0.249129500 0.999365720 0.078232250
0.999373730 0.249526950 0.078481920
0.499118560 0.499209060 0.078137270
0.249034720 0.749366860 0.078128330
0.249052220 0.499244830 0.078253520
0.999045990 0.749200670 0.078154940
0.749157920 0.249314260 0.078251070
0.748979800 0.999364310 0.078233950
0.498844940 0.249340970 0.078259320
0.999011480 0.999547180 0.078150350
0.331554220 0.332590600 0.156543130
0.082974300 0.581791820 0.156572940
0.083515150 0.332991440 0.157327470
0.832551300 0.582216090 0.156143310
0.582853300 0.082399870 0.155929640
0.582949890 0.832178820 0.156019870
0.332818320 0.081810900 0.156138930
0.832861560 0.832510050 0.155761930
0.582976190 0.581815050 0.156067540
0.583468890 0.331523080 0.155560800
0.332778360 0.582848610 0.155632030
0.833381610 0.331874860 0.155915420
0.332501040 0.832421990 0.155941470
0.082544150 0.082658510 0.155936620
0.082072870 0.833039640 0.155539040
0.832836170 0.082328520 0.156154460
0.417830910 0.414875180 0.233405390
0.417954710 0.162836210 0.235051700
0.165251580 0.415091490 0.237459430
0.666943550 0.164542590 0.235540090
0.166101150 0.667646390 0.234401880
0.916240460 0.915420890 0.235283080
0.914247780 0.667011190 0.235001180
0.666537940 0.914955650 0.235278390
0.166655240 0.163049010 0.235354200
0.914298840 0.415283590 0.235396210
0.916388060 0.164913900 0.235409390
0.667016410 0.414920580 0.235264230
0.416745370 0.914464320 0.235352560
0.416846420 0.665605720 0.235425270
0.166479830 0.915112070 0.235173450
0.666008410 0.665226060 0.235423030
0.490397180 0.357994880 0.325699660
0.406604970 0.515567420 0.316855860
0.251754250 0.440318620 0.322344700
0.088231670 0.530701840 0.319911620
0.402689470 0.441357040 0.332903410
0.165049750 0.437624740 0.315460640
0.543846740 0.457740060 0.404084190
0.294003030 0.585294720 0.424246840
0.411805660 0.466477070 0.410783010
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
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 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)
0.66559114 0.66604605 0.99997492
0.41567944 0.91596103 0.99992975
0.41567440 0.66607021 0.99995696
0.16561236 0.91608055 0.99987242
0.91567699 0.41598977 0.00010307
0.91563628 0.16607277 0.99996805
0.66571197 0.41596941 0.99992345
0.16565476 0.16608797 0.00013538
0.91554740 0.91608539 0.99987078
0.91558115 0.66600442 0.00000218
0.66564123 0.91598934 0.99991629
0.16558593 0.66605414 0.99993568
0.66572139 0.16593256 0.99994874
0.41567254 0.41593911 0.99992942
0.41563612 0.16595026 0.00007602
0.16560883 0.41594676 0.00010505
0.74906457 0.74920699 0.07825363
0.74912945 0.49928120 0.07827514
0.49910825 0.74924881 0.07829536
0.99921801 0.49920046 0.07847831
0.49904300 0.99922909 0.07827294
0.24905348 0.24946123 0.07858088
0.24912950 0.99936572 0.07823225
0.99937373 0.24952695 0.07848192
0.49911856 0.49920906 0.07813727
0.24903472 0.74936686 0.07812833
0.24905222 0.49924483 0.07825352
0.99904599 0.74920067 0.07815494
0.74915792 0.24931426 0.07825107
0.74897980 0.99936431 0.07823395
0.49884494 0.24934097 0.07825932
0.99901148 0.99954718 0.07815035
0.33155422 0.33259060 0.15654313
0.08297430 0.58179182 0.15657294
0.08351515 0.33299144 0.15732747
0.83255130 0.58221609 0.15614331
0.58285330 0.08239987 0.15592964
0.58294989 0.83217882 0.15601987
0.33281832 0.08181090 0.15613893
0.83286156 0.83251005 0.15576193
0.58297619 0.58181505 0.15606754
0.58346889 0.33152308 0.15556080
0.33277836 0.58284861 0.15563203
0.83338161 0.33187486 0.15591542
0.33250104 0.83242199 0.15594147
0.08254415 0.08265851 0.15593662
0.08207287 0.83303964 0.15553904
0.83283617 0.08232852 0.15615446
0.41783091 0.41487518 0.23340539
0.41795471 0.16283621 0.23505170
0.16525158 0.41509149 0.23745943
0.66694355 0.16454259 0.23554009
0.16610115 0.66764639 0.23440188
0.91624046 0.91542089 0.23528308
0.91424778 0.66701119 0.23500118
0.66653794 0.91495565 0.23527839
0.16665524 0.16304901 0.23535420
0.91429884 0.41528359 0.23539621
0.91638806 0.16491390 0.23540939
0.66701641 0.41492058 0.23526423
0.41674537 0.91446432 0.23535256
0.41684642 0.66560572 0.23542527
0.16647983 0.91511207 0.23517345
0.66600841 0.66522606 0.23542303
0.49039718 0.35799488 0.32569966
0.40660497 0.51556742 0.31685586
0.25175425 0.44031862 0.32234470
0.08823167 0.53070184 0.31991162
0.40268947 0.44135704 0.33290341
0.16504975 0.43762474 0.31546064
0.54384674 0.45774006 0.40408419
0.29400303 0.58529472 0.42424684
0.41180566 0.46647707 0.41078301
position of ions in cartesian coordinates (Angst):
11.07153524 6.39506577 29.05168161
9.68618041 8.79463369 29.05036931
8.30086729 6.39529775 29.05115982
6.91437429 8.79578127 29.04870373
12.45803756 3.99414116 0.00299443
11.07218384 1.59455384 29.05148202
9.68658754 3.99394567 29.05018628
2.75729808 1.59469978 0.00393312
15.22885582 8.79582774 29.04865609
13.84291868 6.39466606 0.00006333
12.45763869 8.79490551 29.04997826
5.52807238 6.39514345 29.05054159
8.30062523 1.59320761 29.05092101
6.91425745 3.99365474 29.05035972
5.52805300 1.59337756 0.00220856
4.14186854 3.99372819 0.00305196
12.45799531 7.19353861 2.27345656
11.07326353 4.79386690 2.27408148
9.68698644 7.19394015 2.27466892
13.84552278 4.79309167 2.27998406
11.07201618 9.59413505 2.27401756
4.14410683 2.39521122 2.28296396
8.30200762 9.59544691 2.27283542
12.46319663 2.39584224 2.28008894
8.30101792 4.79317425 2.27007602
6.91510065 7.19507361 2.26981629
5.52875573 4.79351769 2.27345337
15.22947925 7.19347793 2.27058938
9.68789996 2.39380008 2.27338219
13.84379004 9.59543337 2.27288481
6.91285308 2.39405654 2.27362187
16.61687997 9.59718920 2.27045603
5.51960777 3.19338094 4.54795523
4.14506156 5.58609567 4.54882129
2.77184547 3.19722962 4.57074220
12.45789863 5.59016931 4.53633950
6.91881573 0.79116540 4.53013187
11.07624866 7.99019571 4.53275327
4.14343802 0.78551038 4.53621225
13.84883048 7.99337602 4.52525949
9.68866123 5.58631871 4.53413820
8.30664275 3.18313111 4.51941618
6.92047243 5.59624248 4.52148558
11.07935013 3.18650874 4.52971874
8.30089534 7.99253051 4.53047556
1.37337204 0.79364874 4.53033466
5.52784720 7.99846090 4.51878400
9.68995526 0.79048033 4.53666343
6.93228924 3.98343938 6.78098914
5.53649640 1.56347789 6.82881842
4.13316660 3.98551629 6.89876878
8.30646997 1.57986176 6.84300732
5.54261113 6.41043150 6.80993958
15.23285609 8.78944752 6.83554056
13.83371672 6.40433260 6.82735069
12.46185021 8.78498050 6.83540431
2.75154398 1.56552110 6.83760677
12.43884347 3.98736074 6.83882726
11.07409461 1.58342691 6.83921017
9.69523560 3.98387529 6.83499292
9.68970134 8.78026298 6.83755912
8.31128649 6.39083793 6.83967152
6.91862312 8.78648237 6.83235555
11.07161590 6.38719261 6.83960645
7.42151112 3.43730108 9.46236014
7.36601076 4.95023964 9.20542643
5.23205837 4.22773551 9.36489046
3.92013475 5.09555334 9.29420362
6.91121848 4.23770594 9.67164644
4.25584087 4.20187012 9.16489193
8.56703345 4.39500811 11.73961966
6.50413412 5.61972889 12.32539324
7.15154039 4.47889683 11.93423653
--------------------------------------------------------------------------------------------------------
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 4728 (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) : 0.4226072E+04 (-0.2539030E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14409.215338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011115 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64108017
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400606.81119362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47179157
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00198519
eigenvalues EBANDS = 2454.66663992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.07180724 eV
energy without entropy = 4226.07379243 energy(sigma->0) = 4226.07246897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4330259E+04 (-0.3933394E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14409.215338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011115 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64108017
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400606.81119362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47179157
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00260449
eigenvalues EBANDS = -1875.59680429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.18704729 eV
energy without entropy = -104.18965178 energy(sigma->0) = -104.18791546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3221488E+03 (-0.3016016E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14409.215338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011115 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64108017
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400606.81119362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47179157
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01304275
eigenvalues EBANDS = -2197.75606718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.33587193 eV
energy without entropy = -426.34891467 energy(sigma->0) = -426.34021951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8445479E+01 (-0.8320334E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14409.215338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011115 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64108017
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400606.81119362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47179157
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00900982
eigenvalues EBANDS = -2206.19751311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78135078 eV
energy without entropy = -434.79036060 energy(sigma->0) = -434.78435406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.2882244E+00 (-0.2875302E+00)
number of electron 674.0000007 magnetization 69.8552563
augmentation part 188.5462955 magnetization 53.9485952
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14409.215338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10275E+02 rms(broyden)= 0.10275E+02
rms(prec ) = 0.10344E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64108017
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400606.81119362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47179157
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00918792
eigenvalues EBANDS = -2206.48591559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06957517 eV
energy without entropy = -435.07876309 energy(sigma->0) = -435.07263781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.5044654E+02 (-0.1085749E+02)
number of electron 674.0000007 magnetization 66.8036310
augmentation part 199.1452194 magnetization 49.6789139
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.608600 electrons x Angstroem
Tr[quadrupol] -14397.973992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010836 eV
added-field ion interaction 29.069575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71569E+01 rms(broyden)= 0.71565E+01
rms(prec ) = 0.75712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
0.9704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.71093406
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399807.76773319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.36863097
PAW double counting = 52343.01040468 -50634.90632425
entropy T*S EENTRO = 0.00666147
eigenvalues EBANDS = -2900.29915491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.62303049 eV
energy without entropy = -384.62969196 energy(sigma->0) = -384.62525098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11228
total energy-change (2. order) :-0.3906992E+03 (-0.4228210E+02)
number of electron 674.0000008 magnetization 65.1362182
augmentation part 182.3823849 magnetization 46.1552236
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.103658 electrons x Angstroem
Tr[quadrupol] -14408.803321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.089879 eV
added-field ion interaction -236.906442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14401E+02 rms(broyden)= 0.14401E+02
rms(prec ) = 0.19112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
1.1554 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1115.65587415
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400636.22676249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.03456180
PAW double counting = 56988.07249637 -55318.25762631
entropy T*S EENTRO = -0.00709048
eigenvalues EBANDS = -2146.84727029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -775.32226656 eV
energy without entropy = -775.31517608 energy(sigma->0) = -775.31990306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10121
total energy-change (2. order) : 0.2662673E+03 (-0.1241385E+02)
number of electron 674.0000007 magnetization 62.5922623
augmentation part 196.5657987 magnetization 50.2911009
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.126270 electrons x Angstroem
Tr[quadrupol] -14410.162639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.285924 eV
added-field ion interaction 112.014993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93265E+01 rms(broyden)= 0.93261E+01
rms(prec ) = 0.10692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6633
1.4791 0.3466 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.38126367
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400267.35478554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.21669676
PAW double counting = 59194.88789081 -57551.40314282
entropy T*S EENTRO = -0.00691112
eigenvalues EBANDS = -2573.02955133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -509.05498888 eV
energy without entropy = -509.04807776 energy(sigma->0) = -509.05268517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10219
total energy-change (2. order) : 0.1018924E+03 (-0.6841894E+01)
number of electron 674.0000008 magnetization 60.4712875
augmentation part 201.4398002 magnetization 48.0340280
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.555342 electrons x Angstroem
Tr[quadrupol] -14386.876549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009022 eV
added-field ion interaction 23.211864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53054E+01 rms(broyden)= 0.53052E+01
rms(prec ) = 0.66866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7109
1.7274 0.5332 0.4561 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.85503692
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399628.83580191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.67310930
PAW double counting = 61783.37391293 -60166.40974311
entropy T*S EENTRO = 0.00863931
eigenvalues EBANDS = -2999.08133662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.16263249 eV
energy without entropy = -407.17127180 energy(sigma->0) = -407.16551226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) : 0.6276785E+01 (-0.4422713E+01)
number of electron 674.0000008 magnetization 58.9024401
augmentation part 200.1207271 magnetization 45.4110638
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.771419 electrons x Angstroem
Tr[quadrupol] -14405.640264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.091800 eV
added-field ion interaction -63.470372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49364E+01 rms(broyden)= 0.49359E+01
rms(prec ) = 0.70528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6831
1.8638 0.6861 0.3666 0.3666 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.09002374
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400130.22356702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.68513557
PAW double counting = 62107.50143439 -60481.79558971
entropy T*S EENTRO = 0.00326209
eigenvalues EBANDS = -2414.40009722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.88584748 eV
energy without entropy = -400.88910957 energy(sigma->0) = -400.88693485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.1764505E+02 (-0.2394029E+01)
number of electron 674.0000007 magnetization 56.5581100
augmentation part 200.3160439 magnetization 40.5658627
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.166299 electrons x Angstroem
Tr[quadrupol] -14419.763712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000809 eV
added-field ion interaction -7.447036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41678E+01 rms(broyden)= 0.41673E+01
rms(prec ) = 0.53336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
2.2106 0.8058 0.4152 0.4152 0.1379 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.20435042
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400406.14749737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.56987085
PAW double counting = 62522.26623839 -60896.71180297
entropy T*S EENTRO = -0.00774743
eigenvalues EBANDS = -2180.66776201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24079943 eV
energy without entropy = -383.23305200 energy(sigma->0) = -383.23821696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9972
total energy-change (2. order) : 0.5957567E+01 (-0.6854407E+00)
number of electron 674.0000007 magnetization 55.8101608
augmentation part 200.3527770 magnetization 40.5424476
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.507745 electrons x Angstroem
Tr[quadrupol] -14414.471040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007542 eV
added-field ion interaction 22.737379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29741E+01 rms(broyden)= 0.29740E+01
rms(prec ) = 0.37535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6522
2.1106 0.6688 0.6688 0.3818 0.3818 0.1353 0.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.38203239
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400283.32520112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91833320
PAW double counting = 63490.47219854 -61875.03932740
entropy T*S EENTRO = 0.00418890
eigenvalues EBANDS = -2314.94900739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28323219 eV
energy without entropy = -377.28742109 energy(sigma->0) = -377.28462849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10125
total energy-change (2. order) : 0.3138258E+01 (-0.3044597E+00)
number of electron 674.0000008 magnetization 55.1969348
augmentation part 200.9046138 magnetization 39.6440019
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.667590 electrons x Angstroem
Tr[quadrupol] -14408.586287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013038 eV
added-field ion interaction 19.936236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23762E+01 rms(broyden)= 0.23762E+01
rms(prec ) = 0.29918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6005
2.0976 0.6362 0.6362 0.4102 0.4102 0.2903 0.1362 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.57539322
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400153.60350401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45979401
PAW double counting = 63200.77856776 -61583.71953279
entropy T*S EENTRO = -0.00671870
eigenvalues EBANDS = -2440.88252478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.14497461 eV
energy without entropy = -374.13825590 energy(sigma->0) = -374.14273504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) : 0.8856277E+00 (-0.1218889E+00)
number of electron 674.0000008 magnetization 54.1104648
augmentation part 201.0056819 magnetization 38.4014151
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.694841 electrons x Angstroem
Tr[quadrupol] -14405.340143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014124 eV
added-field ion interaction 16.603777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14778E+01 rms(broyden)= 0.14778E+01
rms(prec ) = 0.17153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5871
2.1217 0.6221 0.6221 0.5437 0.4140 0.4140 0.1357 0.2051 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.24184784
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400082.86295541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.59951882
PAW double counting = 63125.06273521 -61507.40130871
entropy T*S EENTRO = -0.01606391
eigenvalues EBANDS = -2506.13667144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.25934690 eV
energy without entropy = -373.24328299 energy(sigma->0) = -373.25399227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) :-0.3146343E+01 (-0.9834980E-01)
number of electron 674.0000008 magnetization 51.9583828
augmentation part 201.0327605 magnetization 36.2358047
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.735708 electrons x Angstroem
Tr[quadrupol] -14402.344168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015835 eV
added-field ion interaction 21.970462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11509E+01 rms(broyden)= 0.11509E+01
rms(prec ) = 0.11909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
2.1280 0.7826 0.7826 0.5532 0.5532 0.3903 0.3903 0.1358 0.2241 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.60682203
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400028.02958459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.45888981
PAW double counting = 63230.23847052 -61613.40816121
entropy T*S EENTRO = -0.01154926
eigenvalues EBANDS = -2565.51412775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.40568977 eV
energy without entropy = -376.39414051 energy(sigma->0) = -376.40184002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.5827563E+01 (-0.1128658E+00)
number of electron 674.0000008 magnetization 49.3913955
augmentation part 200.9399818 magnetization 34.1180579
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.818102 electrons x Angstroem
Tr[quadrupol] -14400.362187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019580 eV
added-field ion interaction 21.990096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13453E+01 rms(broyden)= 0.13453E+01
rms(prec ) = 0.15913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
1.9184 0.9563 0.9563 0.8307 0.8307 0.3917 0.3917 0.2961 0.1358 0.2138
0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.62271064
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400005.53800732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.88432707
PAW double counting = 63292.57291724 -61675.48563552
entropy T*S EENTRO = -0.01900571
eigenvalues EBANDS = -2590.52411013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.23325304 eV
energy without entropy = -382.21424733 energy(sigma->0) = -382.22691780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11258
total energy-change (2. order) :-0.4866729E+01 (-0.1772574E+00)
number of electron 674.0000008 magnetization 47.1495540
augmentation part 200.5899563 magnetization 32.0224189
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.755104 electrons x Angstroem
Tr[quadrupol] -14401.222774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016681 eV
added-field ion interaction 18.043793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10245E+01 rms(broyden)= 0.10244E+01
rms(prec ) = 0.11974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6610
1.7179 1.7179 0.9116 0.7545 0.7545 0.5367 0.3829 0.3829 0.1358 0.2383
0.2105 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.67930757
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400044.85157801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92754142
PAW double counting = 63091.97891491 -61471.45929781
entropy T*S EENTRO = -0.00787961
eigenvalues EBANDS = -2552.62054149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.09998234 eV
energy without entropy = -387.09210273 energy(sigma->0) = -387.09735580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.3858815E+01 (-0.1104362E+00)
number of electron 674.0000008 magnetization 44.5138924
augmentation part 200.4175377 magnetization 30.0724281
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.763011 electrons x Angstroem
Tr[quadrupol] -14401.638170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017032 eV
added-field ion interaction 18.232742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75424E+00 rms(broyden)= 0.75422E+00
rms(prec ) = 0.84806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
1.9237 1.9237 0.9998 0.6979 0.6979 0.7532 0.3912 0.3912 0.3046 0.1358
0.2397 0.2109 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.86790494
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400064.78692748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.27134647
PAW double counting = 63029.22480113 -61407.43220056
entropy T*S EENTRO = -0.00705822
eigenvalues EBANDS = -2535.35021457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.95879762 eV
energy without entropy = -390.95173940 energy(sigma->0) = -390.95644488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10798
total energy-change (2. order) :-0.3483836E+01 (-0.7319850E-01)
number of electron 674.0000008 magnetization 41.8919164
augmentation part 200.4724661 magnetization 28.2475640
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.826651 electrons x Angstroem
Tr[quadrupol] -14401.233870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019991 eV
added-field ion interaction 37.018325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84477E+00 rms(broyden)= 0.84476E+00
rms(prec ) = 0.10167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
2.0906 2.0906 0.7800 0.7800 0.9212 0.9212 0.3985 0.3985 0.4661 0.1358
0.3076 0.2394 0.2082 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.65052881
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400045.48550770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.99223410
PAW double counting = 63063.90360552 -61442.68026879
entropy T*S EENTRO = -0.01057030
eigenvalues EBANDS = -2574.06620634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.44263401 eV
energy without entropy = -394.43206371 energy(sigma->0) = -394.43911058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11222
total energy-change (2. order) :-0.2609587E+01 (-0.6991499E-01)
number of electron 674.0000008 magnetization 38.7928667
augmentation part 200.5092963 magnetization 25.9823553
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.804075 electrons x Angstroem
Tr[quadrupol] -14400.934637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018914 eV
added-field ion interaction 38.406372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10441E+01 rms(broyden)= 0.10441E+01
rms(prec ) = 0.13201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
2.4042 2.1946 0.9498 0.9498 0.8304 0.8304 0.5444 0.3917 0.3917 0.1358
0.3104 0.3104 0.2160 0.2160 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.03965252
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400037.77445133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.58420146
PAW double counting = 63056.32754194 -61435.34294325
entropy T*S EENTRO = -0.01160154
eigenvalues EBANDS = -2584.12817160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.05222112 eV
energy without entropy = -397.04061958 energy(sigma->0) = -397.04835394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.2504012E+01 (-0.8626014E-01)
number of electron 674.0000008 magnetization 35.9620108
augmentation part 200.4514953 magnetization 24.2230847
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.713055 electrons x Angstroem
Tr[quadrupol] -14401.739463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014875 eV
added-field ion interaction 36.186311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11246E+01 rms(broyden)= 0.11246E+01
rms(prec ) = 0.14527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
2.6904 2.3458 1.0285 1.0285 0.7369 0.7369 0.5920 0.5920 0.3876 0.3876
0.3298 0.1358 0.1872 0.2246 0.2246 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.82363179
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400055.52382728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.23274357
PAW double counting = 63011.51054126 -61390.28358299
entropy T*S EENTRO = -0.00951925
eigenvalues EBANDS = -2565.55977066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.55623287 eV
energy without entropy = -399.54671362 energy(sigma->0) = -399.55305979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11793
total energy-change (2. order) :-0.2012186E+01 (-0.7430576E-01)
number of electron 674.0000008 magnetization 29.0326520
augmentation part 200.2998465 magnetization 18.4869318
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.582562 electrons x Angstroem
Tr[quadrupol] -14403.121894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009928 eV
added-field ion interaction 26.087745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98860E+00 rms(broyden)= 0.98860E+00
rms(prec ) = 0.12806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
4.1933 2.3592 1.3329 1.3329 0.7097 0.7097 0.7509 0.6576 0.3920 0.3920
0.3556 0.1358 0.2848 0.2345 0.2087 0.1869 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.73001151
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400093.23833935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.87767274
PAW double counting = 62946.76569672 -61324.97953100
entropy T*S EENTRO = -0.02355607
eigenvalues EBANDS = -2518.95392447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.56841923 eV
energy without entropy = -401.54486317 energy(sigma->0) = -401.56056721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13413
total energy-change (2. order) :-0.4362870E+01 (-0.2744685E+00)
number of electron 674.0000008 magnetization 27.3974496
augmentation part 199.9864893 magnetization 20.0084908
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.248396 electrons x Angstroem
Tr[quadrupol] -14407.655545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001805 eV
added-field ion interaction 9.641222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66832E+00 rms(broyden)= 0.66830E+00
rms(prec ) = 0.80464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8126
4.2893 2.3676 1.3446 1.3446 0.7094 0.7094 0.6995 0.6995 0.3920 0.3920
0.3520 0.1358 0.2813 0.2354 0.2082 0.1869 0.1844 0.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.29161202
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400187.94945227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.51682769
PAW double counting = 62793.73372667 -61170.90329532
entropy T*S EENTRO = -0.02237902
eigenvalues EBANDS = -2409.85187941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.93128894 eV
energy without entropy = -405.90890993 energy(sigma->0) = -405.92382927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.1357218E+01 (-0.1539455E-01)
number of electron 674.0000008 magnetization 26.8751019
augmentation part 199.9450797 magnetization 20.1591067
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.176106 electrons x Angstroem
Tr[quadrupol] -14408.514543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000907 eV
added-field ion interaction 6.309924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61772E+00 rms(broyden)= 0.61772E+00
rms(prec ) = 0.73559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7936
4.3339 2.3743 1.3490 1.3490 0.7082 0.7082 0.6974 0.6974 0.3918 0.3918
0.3506 0.2460 0.2460 0.2824 0.1358 0.2341 0.2089 0.1870 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.96121178
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400201.24909269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.31816531
PAW double counting = 62761.59246407 -61138.67627857
entropy T*S EENTRO = -0.02083312
eigenvalues EBANDS = -2393.46769474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.28850725 eV
energy without entropy = -407.26767414 energy(sigma->0) = -407.28156288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10556
total energy-change (2. order) :-0.2690384E+00 (-0.3686351E-02)
number of electron 674.0000008 magnetization 24.9850267
augmentation part 199.9449442 magnetization 18.4981491
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.152371 electrons x Angstroem
Tr[quadrupol] -14408.778409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000679 eV
added-field ion interaction 5.004864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61032E+00 rms(broyden)= 0.61032E+00
rms(prec ) = 0.72445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8217
4.5987 2.3970 1.3740 1.3740 0.7092 0.7092 0.6396 0.6396 0.6968 0.6968
0.3915 0.3915 0.3557 0.1358 0.2869 0.2354 0.2156 0.2115 0.1873 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.65637999
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400204.20839704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.10246165
PAW double counting = 62750.83759294 -61127.91862415
entropy T*S EENTRO = -0.02036545
eigenvalues EBANDS = -2389.26014428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.55754565 eV
energy without entropy = -407.53718020 energy(sigma->0) = -407.55075716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11877
total energy-change (2. order) :-0.1125625E+01 (-0.1597757E-01)
number of electron 674.0000008 magnetization 22.0698673
augmentation part 199.9167970 magnetization 16.4899158
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.079492 electrons x Angstroem
Tr[quadrupol] -14409.790600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction 2.611043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59982E+00 rms(broyden)= 0.59981E+00
rms(prec ) = 0.69324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8370
4.9201 2.4295 1.4077 1.4077 0.8867 0.8867 0.7159 0.7159 0.6951 0.6951
0.3915 0.3915 0.3616 0.1358 0.2867 0.2415 0.2161 0.2161 0.2053 0.1867
0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26305307
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400216.37036427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.15151962
PAW double counting = 62712.56032147 -61089.60124347
entropy T*S EENTRO = -0.01894502
eigenvalues EBANDS = -2374.92106282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68317073 eV
energy without entropy = -408.66422570 energy(sigma->0) = -408.67685572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12755
total energy-change (2. order) :-0.1377398E+01 (-0.2663409E-01)
number of electron 674.0000008 magnetization 19.9717686
augmentation part 199.8882918 magnetization 15.7028494
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.038622 electrons x Angstroem
Tr[quadrupol] -14411.267286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -1.038142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58026E+00 rms(broyden)= 0.58026E+00
rms(prec ) = 0.65924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
5.0727 2.4464 1.4251 1.4251 1.0355 1.0355 0.7173 0.7173 0.6930 0.6930
0.3915 0.3915 0.3623 0.1358 0.2838 0.2417 0.2417 0.2358 0.2085 0.1863
0.1863 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61400963
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400234.05230873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.99597858
PAW double counting = 62659.08009097 -61036.05423728
entropy T*S EENTRO = -0.01452299
eigenvalues EBANDS = -2353.88312937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06056850 eV
energy without entropy = -410.04604551 energy(sigma->0) = -410.05572751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.7723271E+00 (-0.1012636E-01)
number of electron 674.0000008 magnetization 16.4600076
augmentation part 199.8651170 magnetization 13.0205055
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.117496 electrons x Angstroem
Tr[quadrupol] -14412.166393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -2.807662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57212E+00 rms(broyden)= 0.57212E+00
rms(prec ) = 0.65921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
5.5051 2.3892 1.5780 1.5780 1.3991 1.3991 0.7159 0.7159 0.6814 0.6814
0.5094 0.5094 0.3914 0.3914 0.3563 0.1358 0.2903 0.2484 0.2322 0.2094
0.1873 0.1873 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84412933
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400244.21038544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35568647
PAW double counting = 62632.14455065 -61009.10777684
entropy T*S EENTRO = -0.00899494
eigenvalues EBANDS = -2342.10365558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83289565 eV
energy without entropy = -410.82390071 energy(sigma->0) = -410.82989734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12599
total energy-change (2. order) :-0.1058199E+01 (-0.1898566E-01)
number of electron 674.0000008 magnetization 8.6128499
augmentation part 199.8660504 magnetization 6.2038613
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.207687 electrons x Angstroem
Tr[quadrupol] -14413.444429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction -4.343183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53914E+00 rms(broyden)= 0.53914E+00
rms(prec ) = 0.63397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
8.5457 2.4486 2.4486 2.0817 1.1793 1.1793 0.7206 0.7206 0.8325 0.7461
0.7461 0.6061 0.3915 0.3915 0.3639 0.3337 0.1358 0.2897 0.2460 0.2328
0.2094 0.1871 0.1871 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.30775004
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400253.78449232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.42308334
PAW double counting = 62618.13469122 -60995.28340786
entropy T*S EENTRO = 0.00811089
eigenvalues EBANDS = -2330.95038030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89109430 eV
energy without entropy = -411.89920519 energy(sigma->0) = -411.89379793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14598
total energy-change (2. order) :-0.1679009E+01 (-0.5286057E-01)
number of electron 674.0000008 magnetization 6.2342219
augmentation part 199.9813082 magnetization 5.0636206
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.316700 electrons x Angstroem
Tr[quadrupol] -14416.174351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002934 eV
added-field ion interaction -6.622894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39594E+00 rms(broyden)= 0.39593E+00
rms(prec ) = 0.43071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
11.9644 2.3653 2.3653 1.9796 1.2158 1.2158 0.7229 0.7229 0.7930 0.7930
0.7061 0.7061 0.3915 0.3915 0.4615 0.3641 0.1358 0.2919 0.2919 0.2422
0.2330 0.2094 0.1871 0.1871 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02636707
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400264.40667524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65271690
PAW double counting = 62608.80950899 -60986.72156098
entropy T*S EENTRO = 0.00771322
eigenvalues EBANDS = -2317.19172429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57010364 eV
energy without entropy = -413.57781686 energy(sigma->0) = -413.57267472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12585
total energy-change (2. order) :-0.6272969E+00 (-0.1326275E-01)
number of electron 674.0000008 magnetization 5.6423369
augmentation part 200.0165376 magnetization 4.8761166
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.340089 electrons x Angstroem
Tr[quadrupol] -14417.134551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003384 eV
added-field ion interaction -7.112007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37292E+00 rms(broyden)= 0.37291E+00
rms(prec ) = 0.40207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
13.6825 2.2600 2.2600 1.9729 1.3141 1.3141 0.8773 0.8773 0.7224 0.7224
0.6804 0.6804 0.5401 0.3914 0.3914 0.3704 0.3227 0.2937 0.1358 0.2459
0.2331 0.2093 0.2126 0.1871 0.1871 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.53680401
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400268.99733237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02304968
PAW double counting = 62610.93378301 -60989.16360332
entropy T*S EENTRO = 0.00310746
eigenvalues EBANDS = -2311.78675974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19740058 eV
energy without entropy = -414.20050804 energy(sigma->0) = -414.19843640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11387
total energy-change (2. order) :-0.3201416E+00 (-0.6749372E-02)
number of electron 674.0000008 magnetization 4.4073740
augmentation part 200.0008352 magnetization 3.7275370
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.366722 electrons x Angstroem
Tr[quadrupol] -14417.402821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003934 eV
added-field ion interaction -7.668951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29520E+00 rms(broyden)= 0.29519E+00
rms(prec ) = 0.31788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
15.6205 2.1992 2.1992 1.9844 1.4804 1.4804 0.9929 0.9929 0.7210 0.7210
0.7203 0.7203 0.5648 0.3915 0.3915 0.4651 0.3593 0.1358 0.3065 0.2867
0.2415 0.2329 0.2094 0.1871 0.1871 0.1680 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.97930967
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400270.03449832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69248181
PAW double counting = 62613.82958658 -60992.10605780
entropy T*S EENTRO = 0.00682065
eigenvalues EBANDS = -2310.13873546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51754218 eV
energy without entropy = -414.52436283 energy(sigma->0) = -414.51981573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11249
total energy-change (2. order) :-0.6352998E+00 (-0.6904769E-02)
number of electron 674.0000008 magnetization 3.4695207
augmentation part 199.9868092 magnetization 2.9493514
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.426076 electrons x Angstroem
Tr[quadrupol] -14417.916495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005311 eV
added-field ion interaction -8.910168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22486E+00 rms(broyden)= 0.22485E+00
rms(prec ) = 0.24016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
17.5579 2.3216 2.3216 2.0088 1.4797 1.4797 1.1880 1.1880 0.7228 0.7228
0.7587 0.7587 0.5736 0.5736 0.3915 0.3915 0.3689 0.3538 0.1358 0.2925
0.2831 0.2409 0.2329 0.2094 0.1871 0.1871 0.1679 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.73671565
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400268.68419871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00456861
PAW double counting = 62619.77775621 -60998.12514637
entropy T*S EENTRO = 0.00359476
eigenvalues EBANDS = -2310.11968278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15284194 eV
energy without entropy = -415.15643670 energy(sigma->0) = -415.15404019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.6151261E+00 (-0.4897014E-02)
number of electron 674.0000008 magnetization 2.7831367
augmentation part 199.9933755 magnetization 2.4298551
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.458390 electrons x Angstroem
Tr[quadrupol] -14417.575720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006147 eV
added-field ion interaction -24.630165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18454E+00 rms(broyden)= 0.18454E+00
rms(prec ) = 0.20082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
19.4665 2.2991 2.2991 1.9944 1.6100 1.6100 1.2279 1.2279 0.7232 0.7232
0.7642 0.7642 0.5834 0.5834 0.4956 0.3915 0.3915 0.3627 0.1358 0.3213
0.2928 0.2739 0.2406 0.2329 0.2094 0.1871 0.1871 0.1677 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.01588302
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400257.01644217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25795620
PAW double counting = 62635.56940676 -61014.12493024
entropy T*S EENTRO = 0.00376684
eigenvalues EBANDS = -2305.72715919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76796809 eV
energy without entropy = -415.77173493 energy(sigma->0) = -415.76922370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10669
total energy-change (2. order) :-0.3847378E+00 (-0.2675756E-02)
number of electron 674.0000008 magnetization 2.2576771
augmentation part 200.0319715 magnetization 2.0236002
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.453405 electrons x Angstroem
Tr[quadrupol] -14417.721655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006014 eV
added-field ion interaction -16.245621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16503E+00 rms(broyden)= 0.16503E+00
rms(prec ) = 0.18584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
20.8555 2.1895 2.1895 1.8783 1.8783 1.6826 1.2744 1.2744 0.7227 0.7227
0.7794 0.7794 0.6505 0.6505 0.5657 0.3915 0.3915 0.3726 0.3503 0.1358
0.2989 0.2852 0.2365 0.2365 0.2339 0.2094 0.1871 0.1871 0.1677 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.40055968
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400243.10292062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74859436
PAW double counting = 62641.05865673 -61019.80347564
entropy T*S EENTRO = 0.00377419
eigenvalues EBANDS = -2327.71144530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15270591 eV
energy without entropy = -416.15648010 energy(sigma->0) = -416.15396397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10616
total energy-change (2. order) :-0.1794495E+00 (-0.1645259E-02)
number of electron 674.0000008 magnetization 2.0229143
augmentation part 200.0724181 magnetization 1.8831961
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.412651 electrons x Angstroem
Tr[quadrupol] -14417.411170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004982 eV
added-field ion interaction -12.323016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17063E+00 rms(broyden)= 0.17063E+00
rms(prec ) = 0.20171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
21.4783 2.1198 2.1198 2.1251 2.1251 1.4823 1.3124 1.3124 0.7219 0.7219
0.8020 0.8020 0.7115 0.7115 0.5717 0.3915 0.3915 0.3995 0.3592 0.3112
0.2887 0.1358 0.2670 0.2404 0.2329 0.2094 0.1871 0.1871 0.1820 0.1676
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.32419770
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400227.51697178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46980016
PAW double counting = 62647.66510884 -61026.59387243
entropy T*S EENTRO = 0.00297661
eigenvalues EBANDS = -2346.93694521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33215543 eV
energy without entropy = -416.33513204 energy(sigma->0) = -416.33314763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10919
total energy-change (2. order) :-0.1340547E+00 (-0.1477230E-02)
number of electron 674.0000008 magnetization 2.0571937
augmentation part 200.1041020 magnetization 1.9459347
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.355164 electrons x Angstroem
Tr[quadrupol] -14416.388393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003690 eV
added-field ion interaction -19.083638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14501E+00 rms(broyden)= 0.14501E+00
rms(prec ) = 0.17989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
21.6988 2.3547 2.3547 2.0483 2.0483 1.3524 1.3524 1.4271 0.8833 0.8833
0.7212 0.7212 0.7401 0.7401 0.5422 0.5422 0.3915 0.3915 0.3714 0.3563
0.1358 0.2989 0.2891 0.2605 0.2404 0.2328 0.2094 0.1871 0.1871 0.1710
0.1672 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.56486708
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400206.78920045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23477986
PAW double counting = 62657.67794575 -61036.77622312
entropy T*S EENTRO = 0.00326551
eigenvalues EBANDS = -2360.63519541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46621009 eV
energy without entropy = -416.46947559 energy(sigma->0) = -416.46729859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.1213308E+00 (-0.1234367E-02)
number of electron 674.0000008 magnetization 2.1081590
augmentation part 200.1283913 magnetization 1.9595884
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.280554 electrons x Angstroem
Tr[quadrupol] -14415.318201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002303 eV
added-field ion interaction -17.585872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12137E+00 rms(broyden)= 0.12137E+00
rms(prec ) = 0.15015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
21.7805 2.5292 2.5292 1.9743 1.9743 1.4905 1.3608 1.3608 1.0110 1.0110
0.7218 0.7218 0.7347 0.7347 0.5710 0.5710 0.3915 0.3915 0.4061 0.3622
0.1358 0.3247 0.2969 0.2853 0.2329 0.2411 0.2463 0.2094 0.1871 0.1871
0.1692 0.1677 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.06402049
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400181.18715428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01932779
PAW double counting = 62667.47886329 -61046.70204699
entropy T*S EENTRO = 0.00223282
eigenvalues EBANDS = -2387.51633470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58754089 eV
energy without entropy = -416.58977371 energy(sigma->0) = -416.58828516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11785
total energy-change (2. order) :-0.7199768E-01 (-0.1632515E-02)
number of electron 674.0000008 magnetization 1.9639560
augmentation part 200.1586118 magnetization 1.7617599
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.186194 electrons x Angstroem
Tr[quadrupol] -14413.898523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001014 eV
added-field ion interaction -12.226676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85137E-01 rms(broyden)= 0.85135E-01
rms(prec ) = 0.98209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
21.8378 2.5090 2.5090 1.9378 1.9378 1.6907 1.3392 1.3392 1.0908 1.0908
0.7222 0.7222 0.7147 0.7147 0.5484 0.5484 0.5314 0.3915 0.3915 0.3801
0.3622 0.1358 0.3045 0.2954 0.2720 0.2328 0.2416 0.2458 0.2094 0.1871
0.1871 0.1691 0.1680 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.42450487
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400144.36698375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82638267
PAW double counting = 62674.21555756 -61053.54750535
entropy T*S EENTRO = 0.00213558
eigenvalues EBANDS = -2429.46718085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65953857 eV
energy without entropy = -416.66167415 energy(sigma->0) = -416.66025043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10861
total energy-change (2. order) :-0.6235010E-01 (-0.5871300E-03)
number of electron 674.0000008 magnetization 1.6746979
augmentation part 200.1801081 magnetization 1.4713315
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.128910 electrons x Angstroem
Tr[quadrupol] -14413.059879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction -5.772749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67114E-01 rms(broyden)= 0.67112E-01
rms(prec ) = 0.74875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
21.9112 2.5417 2.5417 1.9324 1.9324 1.9110 1.2744 1.2744 1.2096 1.2096
0.7225 0.7225 0.7494 0.7494 0.6684 0.6684 0.5291 0.5291 0.3915 0.3915
0.3701 0.3573 0.1358 0.3042 0.2919 0.2742 0.2094 0.2328 0.2401 0.2401
0.1871 0.1871 0.1689 0.1680 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87895979
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400118.89618544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68793410
PAW double counting = 62669.90720750 -61049.24877093
entropy T*S EENTRO = 0.00196873
eigenvalues EBANDS = -2461.30655311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72188867 eV
energy without entropy = -416.72385740 energy(sigma->0) = -416.72254491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.1028132E+00 (-0.8310135E-03)
number of electron 674.0000008 magnetization 1.3380282
augmentation part 200.2075953 magnetization 1.1569552
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.040192 electrons x Angstroem
Tr[quadrupol] -14411.678519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -2.039652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62898E-01 rms(broyden)= 0.62896E-01
rms(prec ) = 0.74380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
22.0823 2.8733 2.8733 2.0316 2.0316 2.1810 1.3074 1.3074 1.2813 1.2813
0.7220 0.7220 0.8094 0.8094 0.7607 0.7607 0.5600 0.5600 0.3915 0.3915
0.3818 0.3622 0.3315 0.1358 0.2966 0.2890 0.2675 0.2328 0.2398 0.2398
0.2094 0.1871 0.1871 0.1690 0.1680 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61249557
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400084.86856275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49120174
PAW double counting = 62665.92274863 -61045.28272329
entropy T*S EENTRO = 0.00229860
eigenvalues EBANDS = -2498.95571105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82470186 eV
energy without entropy = -416.82700046 energy(sigma->0) = -416.82546806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12805
total energy-change (2. order) :-0.6957580E-01 (-0.2000603E-02)
number of electron 674.0000008 magnetization 1.2053107
augmentation part 200.2443292 magnetization 1.0352161
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.100275 electrons x Angstroem
Tr[quadrupol] -14409.355051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction 4.191248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65886E-01 rms(broyden)= 0.65881E-01
rms(prec ) = 0.73247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
22.0997 4.3344 2.3166 2.3166 2.0455 2.0455 1.3055 1.3055 1.2439 1.2439
0.7220 0.7220 0.8682 0.8682 0.7604 0.7604 0.5727 0.5727 0.3915 0.3915
0.4176 0.3654 0.3534 0.1358 0.2994 0.2935 0.2734 0.2328 0.2406 0.2406
0.2094 0.1871 0.1871 0.2153 0.1690 0.1680 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.84314926
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -400029.97678197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28369416
PAW double counting = 62671.64209248 -61051.08057720
entropy T*S EENTRO = 0.00208324
eigenvalues EBANDS = -2559.86148834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89427767 eV
energy without entropy = -416.89636090 energy(sigma->0) = -416.89497208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11999
total energy-change (2. order) :-0.5802812E-01 (-0.1108284E-02)
number of electron 674.0000008 magnetization 1.0599475
augmentation part 200.2585734 magnetization 0.8814290
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.189314 electrons x Angstroem
Tr[quadrupol] -14407.668121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001048 eV
added-field ion interaction 6.218330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58682E-01 rms(broyden)= 0.58679E-01
rms(prec ) = 0.62652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
22.0546 6.0962 2.3010 2.3010 2.0434 2.0434 1.2753 1.2753 1.3095 1.3095
1.1773 0.7220 0.7220 0.7716 0.7716 0.7087 0.6431 0.6431 0.5466 0.3915
0.3915 0.3711 0.3711 0.3368 0.1358 0.3004 0.2890 0.2694 0.2328 0.2399
0.2399 0.2094 0.1871 0.1871 0.1657 0.1680 0.1690 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.86947693
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399993.80711794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14454858
PAW double counting = 62680.89123732 -61060.38542195
entropy T*S EENTRO = 0.00152742
eigenvalues EBANDS = -2597.92010682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95230578 eV
energy without entropy = -416.95383320 energy(sigma->0) = -416.95281492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11438
total energy-change (2. order) :-0.7805693E-01 (-0.7050413E-03)
number of electron 674.0000008 magnetization 0.7644857
augmentation part 200.2568281 magnetization 0.5940396
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.239227 electrons x Angstroem
Tr[quadrupol] -14406.425609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001674 eV
added-field ion interaction 6.430279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74301E-01 rms(broyden)= 0.74300E-01
rms(prec ) = 0.87878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
22.1808 7.3543 2.3494 2.3494 2.0516 2.0516 1.3884 1.3884 1.2784 1.2784
1.2803 0.7220 0.7220 0.7824 0.7824 0.7238 0.7238 0.5851 0.5851 0.3915
0.3915 0.3833 0.3833 0.3451 0.1358 0.3058 0.2867 0.2754 0.2589 0.2329
0.2395 0.2395 0.2094 0.1871 0.1871 0.1689 0.1680 0.1657 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.08079962
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399969.35700269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02204178
PAW double counting = 62691.41550446 -61070.92870051
entropy T*S EENTRO = 0.00167530
eigenvalues EBANDS = -2622.51823136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03036271 eV
energy without entropy = -417.03203802 energy(sigma->0) = -417.03092115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.6400659E-01 (-0.3999188E-03)
number of electron 674.0000008 magnetization 0.4396449
augmentation part 200.2501651 magnetization 0.3196839
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.248716 electrons x Angstroem
Tr[quadrupol] -14405.864055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001810 eV
added-field ion interaction 6.685337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74162E-01 rms(broyden)= 0.74162E-01
rms(prec ) = 0.94870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
22.5403 7.7203 2.3753 2.3753 2.0612 2.0612 1.4333 1.4106 1.4106 1.2892
1.2892 0.7220 0.7220 0.8038 0.8038 0.7401 0.7401 0.5930 0.5930 0.5583
0.3915 0.3915 0.3963 0.3550 0.3550 0.1358 0.2994 0.2925 0.2736 0.2094
0.2481 0.2327 0.2387 0.2387 0.1871 0.1871 0.1690 0.1680 0.1658 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.33572196
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399959.53719013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94584358
PAW double counting = 62696.85141212 -61076.35271950
entropy T*S EENTRO = 0.00128382
eigenvalues EBANDS = -2632.59227183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09436930 eV
energy without entropy = -417.09565312 energy(sigma->0) = -417.09479724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10683
total energy-change (2. order) :-0.3282267E-01 (-0.1846853E-03)
number of electron 674.0000008 magnetization 0.1155258
augmentation part 200.2476699 magnetization 0.0609640
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.236282 electrons x Angstroem
Tr[quadrupol] -14405.864848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001633 eV
added-field ion interaction 6.351108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57579E-01 rms(broyden)= 0.57579E-01
rms(prec ) = 0.72967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
22.8042 7.9518 2.4296 2.4296 2.0652 2.0652 1.8085 1.4129 1.4129 1.2953
1.2953 0.9198 0.9198 0.7219 0.7219 0.7202 0.7202 0.6244 0.6244 0.5564
0.3915 0.3915 0.4592 0.3790 0.3616 0.3429 0.1358 0.2993 0.2910 0.2716
0.2094 0.2442 0.2328 0.2401 0.2365 0.1871 0.1871 0.1690 0.1680 0.1658
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.00166956
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399960.77234267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91829102
PAW double counting = 62695.73122677 -61075.23356652
entropy T*S EENTRO = 0.00136349
eigenvalues EBANDS = -2631.02738430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12719197 eV
energy without entropy = -417.12855546 energy(sigma->0) = -417.12764647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.5489114E-01 (-0.2468479E-03)
number of electron 674.0000008 magnetization 0.0146165
augmentation part 200.2436342 magnetization 0.0251867
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.220287 electrons x Angstroem
Tr[quadrupol] -14405.992922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001420 eV
added-field ion interaction 7.235688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33381E-01 rms(broyden)= 0.33380E-01
rms(prec ) = 0.38625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
22.8405 8.4364 2.6003 2.6003 2.0846 2.0846 1.9509 1.4686 1.4686 1.2982
1.2982 1.0289 1.0289 0.7220 0.7220 0.7218 0.7218 0.6963 0.6963 0.5762
0.5762 0.3915 0.3915 0.3900 0.3682 0.3530 0.1358 0.3174 0.2979 0.2907
0.2712 0.2094 0.2418 0.2411 0.2328 0.2357 0.1871 0.1871 0.1690 0.1680
0.1658 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.88646352
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399964.45210626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88054267
PAW double counting = 62693.38810532 -61072.89418407
entropy T*S EENTRO = 0.00157564
eigenvalues EBANDS = -2628.24603062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18208311 eV
energy without entropy = -417.18365875 energy(sigma->0) = -417.18260832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11370
total energy-change (2. order) :-0.6030734E-01 (-0.2205069E-03)
number of electron 674.0000008 magnetization -0.0041414
augmentation part 200.2350998 magnetization 0.0233465
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.200024 electrons x Angstroem
Tr[quadrupol] -14406.002289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001170 eV
added-field ion interaction 6.570126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24798E-01 rms(broyden)= 0.24797E-01
rms(prec ) = 0.29003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
22.8296 8.6335 2.7408 2.7408 2.0931 2.0931 1.8864 1.6171 1.6171 1.2927
1.2927 1.0735 1.0735 0.7220 0.7220 0.7398 0.7398 0.7254 0.7254 0.5832
0.5832 0.3915 0.3915 0.4851 0.3942 0.3566 0.3566 0.1358 0.3068 0.2996
0.2900 0.2708 0.2094 0.2415 0.2415 0.2328 0.2352 0.1871 0.1871 0.1690
0.1680 0.1658 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.22115023
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399967.12273592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84347237
PAW double counting = 62691.45024563 -61070.94413585
entropy T*S EENTRO = 0.00158202
eigenvalues EBANDS = -2624.94551963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24239045 eV
energy without entropy = -417.24397247 energy(sigma->0) = -417.24291779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10863
total energy-change (2. order) :-0.2493414E-01 (-0.9046236E-04)
number of electron 674.0000008 magnetization 0.0120353
augmentation part 200.2301637 magnetization 0.0410629
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.181736 electrons x Angstroem
Tr[quadrupol] -14406.118385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction 5.969421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17863E-01 rms(broyden)= 0.17862E-01
rms(prec ) = 0.21134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
22.7803 9.2699 2.8748 2.8748 2.0894 2.0894 1.9528 1.9528 1.6825 1.2953
1.2953 1.1351 1.1351 0.7220 0.7220 0.7216 0.7216 0.7335 0.7335 0.6747
0.6747 0.5694 0.3915 0.3915 0.3939 0.3681 0.3543 0.1358 0.3299 0.3005
0.2913 0.2797 0.2712 0.2094 0.2414 0.2414 0.2328 0.2354 0.1871 0.1871
0.1690 0.1680 0.1658 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.62064954
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399971.03352775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83711781
PAW double counting = 62689.08059340 -61068.55774099
entropy T*S EENTRO = 0.00159658
eigenvalues EBANDS = -2620.46956386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26732459 eV
energy without entropy = -417.26892117 energy(sigma->0) = -417.26785678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.3291875E-01 (-0.1098198E-03)
number of electron 674.0000008 magnetization 0.0240577
augmentation part 200.2256062 magnetization 0.0433661
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.162758 electrons x Angstroem
Tr[quadrupol] -14406.234182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000775 eV
added-field ion interaction 5.346064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11549E-01 rms(broyden)= 0.11548E-01
rms(prec ) = 0.13184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
22.9405 9.0260 2.6953 2.1066 2.1066 2.0106 2.0106 1.2767 1.2767 1.3206
1.3206 0.7773 0.6877 0.6877 0.7163 0.6206 0.6206 0.6102 0.6102 0.4922
0.4025 0.1198 0.3638 0.3638 0.3527 0.3180 0.1886 0.1886 0.1684 0.1684
0.1652 0.1658 0.2974 0.2863 0.2724 0.2647 0.2267 0.2415 0.2415 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.99748407
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399974.97417175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82318643
PAW double counting = 62685.81394189 -61065.26646948
entropy T*S EENTRO = 0.00166508
eigenvalues EBANDS = -2615.94943026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30024334 eV
energy without entropy = -417.30190843 energy(sigma->0) = -417.30079837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) : 0.7058398E-02 (-0.5031875E-04)
number of electron 674.0000008 magnetization 0.1186194
augmentation part 200.2180697 magnetization 0.1351556
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.141262 electrons x Angstroem
Tr[quadrupol] -14406.501504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000584 eV
added-field ion interaction 5.061457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85045E-02 rms(broyden)= 0.85029E-02
rms(prec ) = 0.92077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
22.7723 9.6697 2.7111 2.2678 2.2678 2.1228 2.1228 1.2790 1.2790 1.3040
1.3040 0.9594 0.7127 0.7127 0.7496 0.6296 0.6296 0.6114 0.6114 0.5394
0.1185 0.4004 0.3732 0.3574 0.3574 0.3370 0.1886 0.1886 0.1684 0.1684
0.1652 0.1658 0.3104 0.2953 0.2858 0.2711 0.2604 0.2267 0.2414 0.2414
0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71306866
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399981.78897767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85347709
PAW double counting = 62682.01902934 -61061.41937789
entropy T*S EENTRO = 0.00177191
eigenvalues EBANDS = -2608.92572708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29318495 eV
energy without entropy = -417.29495686 energy(sigma->0) = -417.29377558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.3596745E-01 (-0.6099100E-04)
number of electron 674.0000008 magnetization 0.1202289
augmentation part 200.2142663 magnetization 0.1083497
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.130536 electrons x Angstroem
Tr[quadrupol] -14406.520539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000498 eV
added-field ion interaction 5.066617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78642E-02 rms(broyden)= 0.78636E-02
rms(prec ) = 0.10237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
22.7302 10.2685 2.7283 2.4423 2.4423 2.1126 2.1126 1.2918 1.2918 1.3550
1.3550 1.1197 0.7261 0.7261 0.7639 0.6882 0.5805 0.5805 0.5937 0.5937
0.5368 0.1182 0.3950 0.3738 0.3553 0.3553 0.3298 0.1886 0.1886 0.1684
0.1684 0.1652 0.1658 0.3036 0.2883 0.2883 0.2714 0.2267 0.2530 0.2413
0.2413 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71831385
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399983.17766841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82799272
PAW double counting = 62681.37228332 -61060.74897584
entropy T*S EENTRO = 0.00179368
eigenvalues EBANDS = -2607.57644241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32915240 eV
energy without entropy = -417.33094608 energy(sigma->0) = -417.32975029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.2712054E-01 (-0.2113312E-04)
number of electron 674.0000008 magnetization 0.0614945
augmentation part 200.2133746 magnetization 0.0448309
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.122954 electrons x Angstroem
Tr[quadrupol] -14406.524821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction 4.772311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98280E-02 rms(broyden)= 0.98277E-02
rms(prec ) = 0.13894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
22.7960 10.9790 2.7601 2.5998 2.5998 2.1143 2.1143 1.4560 1.4560 1.2970
1.2970 1.2286 0.8692 0.7438 0.7438 0.7327 0.5943 0.5943 0.6120 0.6120
0.5213 0.1179 0.3939 0.3939 0.3599 0.3599 0.3452 0.3172 0.2961 0.2860
0.2813 0.2711 0.1886 0.1886 0.2267 0.2488 0.2413 0.2413 0.2352 0.1684
0.1684 0.1652 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.42406393
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399983.81556209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80370978
PAW double counting = 62680.84145587 -61060.21116901
entropy T*S EENTRO = 0.00179820
eigenvalues EBANDS = -2606.65412031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35627294 eV
energy without entropy = -417.35807114 energy(sigma->0) = -417.35687234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9673
total energy-change (2. order) :-0.2087195E-01 (-0.1448204E-04)
number of electron 674.0000008 magnetization 0.0196902
augmentation part 200.2146679 magnetization 0.0113746
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.114515 electrons x Angstroem
Tr[quadrupol] -14406.551407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction 4.444779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90989E-02 rms(broyden)= 0.90987E-02
rms(prec ) = 0.13268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
22.8726 11.5370 2.7826 2.6431 2.6431 2.1229 2.1229 1.5868 1.5868 1.2913
1.2913 1.1321 1.0585 0.7795 0.7795 0.7323 0.6410 0.6410 0.6273 0.6273
0.5219 0.5219 0.1196 0.3891 0.3891 0.3585 0.3585 0.3427 0.3166 0.1886
0.1886 0.1684 0.1684 0.1652 0.1658 0.2966 0.2862 0.2732 0.2703 0.2267
0.2351 0.2411 0.2411 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09659021
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399984.54358393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78151328
PAW double counting = 62680.08690886 -61059.46028530
entropy T*S EENTRO = 0.00183353
eigenvalues EBANDS = -2605.59367223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37714489 eV
energy without entropy = -417.37897842 energy(sigma->0) = -417.37775607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8809
total energy-change (2. order) :-0.4432050E-02 (-0.6245324E-05)
number of electron 674.0000008 magnetization -0.0327764
augmentation part 200.2156062 magnetization -0.0341155
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.108080 electrons x Angstroem
Tr[quadrupol] -14406.606666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction 4.195013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63650E-02 rms(broyden)= 0.63649E-02
rms(prec ) = 0.91548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
19.3092 8.1828 2.6562 2.6562 2.1028 2.1028 2.1430 1.6416 1.6416 1.1087
1.1087 0.9325 0.9325 0.6898 0.6146 0.6146 0.5998 0.5437 0.5437 0.4086
0.4086 0.3762 0.3644 0.3404 0.1599 0.1882 0.1710 0.1678 0.1652 0.1657
0.3151 0.2985 0.2194 0.2844 0.2351 0.2461 0.2409 0.2409 0.2691 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.84686629
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399985.71686623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77638225
PAW double counting = 62679.98925083 -61059.37026676
entropy T*S EENTRO = 0.00183478
eigenvalues EBANDS = -2604.16232879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38157694 eV
energy without entropy = -417.38341172 energy(sigma->0) = -417.38218853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9181
total energy-change (2. order) : 0.7514224E-03 (-0.6169417E-05)
number of electron 674.0000008 magnetization -0.0416229
augmentation part 200.2167547 magnetization -0.0309859
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.104213 electrons x Angstroem
Tr[quadrupol] -14406.712393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction 4.044893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38732E-02 rms(broyden)= 0.38726E-02
rms(prec ) = 0.43494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
19.3790 9.2073 2.8966 2.5554 2.1424 2.1424 2.0964 1.7040 1.7040 1.1718
1.1718 0.9063 0.9063 0.7554 0.6764 0.6764 0.6386 0.5767 0.4498 0.4498
0.4338 0.1071 0.3933 0.3713 0.3578 0.1874 0.1652 0.1657 0.1679 0.1689
0.3289 0.2171 0.3081 0.2994 0.2849 0.2351 0.2410 0.2410 0.2470 0.2736
0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69677042
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399987.46584072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77677831
PAW double counting = 62680.32633633 -61059.71979670
entropy T*S EENTRO = 0.00183034
eigenvalues EBANDS = -2602.25045419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38082552 eV
energy without entropy = -417.38265586 energy(sigma->0) = -417.38143563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7387
total energy-change (2. order) :-0.2003205E-02 (-0.2444404E-05)
number of electron 674.0000008 magnetization -0.0235300
augmentation part 200.2168548 magnetization -0.0119914
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.101012 electrons x Angstroem
Tr[quadrupol] -14406.713554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction 3.619294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31393E-02 rms(broyden)= 0.31392E-02
rms(prec ) = 0.34759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
19.5289 9.7078 3.0517 2.5452 2.1001 2.1001 2.0874 1.9068 1.4483 1.2187
1.2187 0.9837 0.9373 0.9373 0.6651 0.6464 0.6464 0.5178 0.5178 0.5843
0.1075 0.4166 0.4166 0.3880 0.3578 0.3493 0.1652 0.1657 0.1677 0.1690
0.1873 0.3197 0.2140 0.3038 0.2953 0.2351 0.2410 0.2410 0.2470 0.2788
0.2728 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.27119008
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399987.93138787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77591559
PAW double counting = 62680.18669835 -61059.57877592
entropy T*S EENTRO = 0.00183479
eigenvalues EBANDS = -2601.36185444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38282873 eV
energy without entropy = -417.38466352 energy(sigma->0) = -417.38344032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6613
total energy-change (2. order) :-0.2058975E-03 (-0.1177658E-05)
number of electron 674.0000008 magnetization -0.0028641
augmentation part 200.2162702 magnetization 0.0047603
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.098418 electrons x Angstroem
Tr[quadrupol] -14406.761529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction 3.819986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20688E-02 rms(broyden)= 0.20686E-02
rms(prec ) = 0.23761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
19.3190 10.1302 3.1856 2.5453 2.0815 2.0815 2.0855 1.9112 1.3618 1.3618
1.2075 1.2075 0.9255 0.9255 0.6432 0.6432 0.6530 0.5812 0.5812 0.5817
0.4556 0.4556 0.1149 0.3978 0.3750 0.3599 0.3352 0.1874 0.1652 0.1657
0.1677 0.1689 0.2142 0.3110 0.2998 0.2858 0.2351 0.2409 0.2409 0.2471
0.2734 0.2729 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.47189718
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399988.78771155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77852937
PAW double counting = 62680.48147129 -61059.87152050
entropy T*S EENTRO = 0.00182094
eigenvalues EBANDS = -2600.71107205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38303462 eV
energy without entropy = -417.38485557 energy(sigma->0) = -417.38364160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6518
total energy-change (2. order) :-0.2149963E-04 (-0.9148333E-06)
number of electron 674.0000008 magnetization 0.0048887
augmentation part 200.2155034 magnetization 0.0079612
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.095460 electrons x Angstroem
Tr[quadrupol] -14406.936055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction 6.553340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97957E-03 rms(broyden)= 0.97914E-03
rms(prec ) = 0.10912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
19.2435 10.6708 3.1830 2.5401 2.0775 2.0775 2.1364 1.8808 1.3919 1.3919
1.2292 1.2292 0.9809 0.9809 0.6414 0.6414 0.6519 0.6519 0.6306 0.5872
0.5510 0.4121 0.4121 0.1201 0.3813 0.3604 0.3465 0.1874 0.1652 0.1657
0.1678 0.1689 0.2142 0.3173 0.3096 0.2998 0.2351 0.2410 0.2410 0.2469
0.2604 0.2796 0.2736 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.20526796
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399989.55679568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78116326
PAW double counting = 62680.77399744 -61060.16198930
entropy T*S EENTRO = 0.00182213
eigenvalues EBANDS = -2602.68007262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38305612 eV
energy without entropy = -417.38487825 energy(sigma->0) = -417.38366350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6360
total energy-change (2. order) :-0.4101098E-03 (-0.4534583E-06)
number of electron 674.0000008 magnetization 0.0067909
augmentation part 200.2154018 magnetization 0.0075722
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.094883 electrons x Angstroem
Tr[quadrupol] -14406.992096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 7.646113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69873E-03 rms(broyden)= 0.69839E-03
rms(prec ) = 0.97496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
12.9869 9.9295 3.1878 2.4798 1.7121 1.7121 1.8229 1.6064 1.4499 1.4499
1.3641 0.8985 0.8692 0.7458 0.6880 0.6880 0.6080 0.5719 0.4237 0.4237
0.1247 0.4018 0.3700 0.3700 0.1908 0.1693 0.1679 0.1655 0.1653 0.3324
0.3160 0.3016 0.2879 0.2725 0.2695 0.2530 0.2361 0.2467 0.2418 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.29804484
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399989.59690682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78143054
PAW double counting = 62680.77169289 -61060.15859552
entropy T*S EENTRO = 0.00181476
eigenvalues EBANDS = -2603.73449761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38346623 eV
energy without entropy = -417.38528099 energy(sigma->0) = -417.38407115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5684
total energy-change (2. order) :-0.3848356E-03 (-0.4075996E-06)
number of electron 674.0000008 magnetization 0.0018260
augmentation part 200.2154188 magnetization 0.0015922
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.093788 electrons x Angstroem
Tr[quadrupol] -14407.017942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction 7.837683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62111E-03 rms(broyden)= 0.62074E-03
rms(prec ) = 0.73430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
13.0026 9.9068 3.7128 2.4304 2.1848 1.7067 1.7067 1.6894 1.4634 1.4634
1.3593 1.1230 0.7768 0.7768 0.7521 0.7521 0.6244 0.5715 0.4310 0.4310
0.1168 0.4044 0.3772 0.3772 0.3591 0.1907 0.1692 0.1679 0.1655 0.1653
0.3334 0.3138 0.2988 0.2879 0.2725 0.2695 0.2359 0.2497 0.2417 0.2417
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.48962109
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399989.91820052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78191967
PAW double counting = 62680.87732780 -61060.26442835
entropy T*S EENTRO = 0.00181630
eigenvalues EBANDS = -2603.60545774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38385107 eV
energy without entropy = -417.38566737 energy(sigma->0) = -417.38445650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4902
total energy-change (2. order) :-0.3132338E-03 (-0.3056129E-06)
number of electron 674.0000008 magnetization 0.0003818
augmentation part 200.2154996 magnetization 0.0009317
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.092143 electrons x Angstroem
Tr[quadrupol] -14407.036187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 7.700241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41340E-03 rms(broyden)= 0.41286E-03
rms(prec ) = 0.46593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
13.0317 10.0680 3.7817 2.5223 2.4044 1.7210 1.7210 1.7177 1.4707 1.4707
1.3568 1.2020 0.8880 0.8880 0.7005 0.6530 0.6530 0.5763 0.4589 0.4589
0.1123 0.4086 0.4086 0.1911 0.1692 0.1679 0.1655 0.1653 0.3682 0.3682
0.3398 0.3362 0.3090 0.2932 0.2932 0.2711 0.2695 0.2359 0.2408 0.2417
0.2490 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.35218799
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399990.37523717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78223416
PAW double counting = 62680.91795821 -61060.30580403
entropy T*S EENTRO = 0.00181981
eigenvalues EBANDS = -2603.01087397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38416430 eV
energy without entropy = -417.38598412 energy(sigma->0) = -417.38477091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3431
total energy-change (2. order) :-0.1324767E-03 (-0.9033571E-07)
number of electron 674.0000008 magnetization 0.0009789
augmentation part 200.2155469 magnetization 0.0017870
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.091862 electrons x Angstroem
Tr[quadrupol] -14407.025302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction 7.402639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31408E-03 rms(broyden)= 0.31339E-03
rms(prec ) = 0.38046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
13.0135 10.2481 3.6940 2.6245 2.6061 1.7235 1.7235 1.7240 1.5002 1.5002
1.3619 1.2312 0.9399 0.7861 0.7861 0.7142 0.7142 0.6262 0.5805 0.4736
0.4736 0.1009 0.4074 0.4002 0.3708 0.3632 0.1911 0.1689 0.1678 0.1655
0.1653 0.3372 0.3178 0.3061 0.2947 0.2893 0.2714 0.2694 0.2359 0.2410
0.2415 0.2491 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.05458682
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399990.46814581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78221475
PAW double counting = 62680.90069583 -61060.28874130
entropy T*S EENTRO = 0.00181990
eigenvalues EBANDS = -2602.62027766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38429678 eV
energy without entropy = -417.38611668 energy(sigma->0) = -417.38490341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.1381937E-03 (-0.7917770E-07)
number of electron 674.0000008 magnetization 0.0025697
augmentation part 200.2155678 magnetization 0.0029926
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.091555 electrons x Angstroem
Tr[quadrupol] -14407.026862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction 7.377899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46789E-03 rms(broyden)= 0.46742E-03
rms(prec ) = 0.63698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
13.0102 10.3031 3.9935 2.7289 2.5659 1.6957 1.6957 1.7574 1.5188 1.5188
1.4271 1.2366 1.0575 1.0289 0.8437 0.7087 0.6761 0.6761 0.5863 0.5192
0.5192 0.0837 0.4114 0.4114 0.3832 0.3730 0.3566 0.1897 0.1688 0.1677
0.1655 0.1653 0.3372 0.3156 0.3014 0.2934 0.2737 0.2697 0.2300 0.2515
0.2482 0.2430 0.2430 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.02984847
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399990.54401568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78225664
PAW double counting = 62680.86109929 -61060.24892225
entropy T*S EENTRO = 0.00182179
eigenvalues EBANDS = -2602.52007392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38443497 eV
energy without entropy = -417.38625676 energy(sigma->0) = -417.38504224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.9862873E-04 (-0.9246943E-07)
number of electron 674.0000008 magnetization 0.0022267
augmentation part 200.2155452 magnetization 0.0021046
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.091094 electrons x Angstroem
Tr[quadrupol] -14407.019438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction 7.068961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24750E-03 rms(broyden)= 0.24662E-03
rms(prec ) = 0.31891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
11.5201 4.7919 4.7919 2.5983 1.6769 1.6769 1.9516 1.6531 1.5779 1.5211
1.3710 0.9330 0.9330 0.7956 0.7956 0.6835 0.6835 0.6207 0.5565 0.5565
0.0819 0.4212 0.3866 0.1707 0.1690 0.1649 0.1654 0.3569 0.3569 0.3393
0.3194 0.2969 0.2869 0.2719 0.2634 0.2302 0.2327 0.2457 0.2526 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.72091345
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399990.72821896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78252807
PAW double counting = 62680.82883139 -61060.21645188
entropy T*S EENTRO = 0.00182191
eigenvalues EBANDS = -2602.02750826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38453360 eV
energy without entropy = -417.38635551 energy(sigma->0) = -417.38514090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3170
total energy-change (2. order) :-0.7009880E-04 (-0.5171016E-07)
number of electron 674.0000008 magnetization 0.0000355
augmentation part 200.2154905 magnetization -0.0000010
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.090468 electrons x Angstroem
Tr[quadrupol] -14407.027099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction 7.020381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19495E-03 rms(broyden)= 0.19384E-03
rms(prec ) = 0.23937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
11.6066 4.8356 4.8356 2.7735 1.7426 1.7426 2.0605 1.8264 1.5700 1.5309
1.4210 0.9529 0.9529 0.7932 0.7932 0.7178 0.7178 0.6586 0.6214 0.5698
0.0869 0.4354 0.1707 0.1690 0.1649 0.1654 0.3862 0.3819 0.3549 0.3387
0.3200 0.3200 0.2959 0.2870 0.2290 0.2326 0.2717 0.2634 0.2457 0.2523
0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.67233661
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399990.93231092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78275190
PAW double counting = 62680.84923913 -61060.23716802
entropy T*S EENTRO = 0.00181916
eigenvalues EBANDS = -2601.77482225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38460370 eV
energy without entropy = -417.38642286 energy(sigma->0) = -417.38521009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3023
total energy-change (2. order) :-0.6214627E-04 (-0.3813536E-07)
number of electron 674.0000008 magnetization -0.0009585
augmentation part 200.2155218 magnetization -0.0006003
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.090355 electrons x Angstroem
Tr[quadrupol] -14407.028484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction 7.011621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15413E-03 rms(broyden)= 0.15272E-03
rms(prec ) = 0.17027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
11.6538 5.0081 5.0081 2.9153 2.2188 1.7555 1.7555 1.8452 1.6014 1.5019
1.5019 0.9855 0.9855 0.7892 0.7892 0.7652 0.6908 0.6908 0.5898 0.6214
0.0892 0.4349 0.1704 0.1689 0.1649 0.1654 0.3906 0.3855 0.3520 0.3520
0.3441 0.3198 0.2144 0.2962 0.2885 0.2320 0.2767 0.2720 0.2615 0.2428
0.2516 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66357741
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399990.97073666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78266813
PAW double counting = 62680.81370253 -61060.20172045
entropy T*S EENTRO = 0.00182323
eigenvalues EBANDS = -2601.72753074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38466585 eV
energy without entropy = -417.38648908 energy(sigma->0) = -417.38527359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2654
total energy-change (2. order) :-0.3274226E-04 (-0.1920756E-07)
number of electron 674.0000008 magnetization -0.0005259
augmentation part 200.2155381 magnetization -0.0000200
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.090316 electrons x Angstroem
Tr[quadrupol] -14407.029214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction 7.008609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13066E-03 rms(broyden)= 0.12900E-03
rms(prec ) = 0.13899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
11.7000 5.1352 5.1352 3.0532 2.3811 1.7322 1.7322 1.8093 1.6947 1.5412
1.5013 1.2486 0.9157 0.9157 0.7869 0.7869 0.6669 0.6669 0.6329 0.5856
0.5699 0.0818 0.4575 0.4176 0.3864 0.1807 0.1649 0.1654 0.1705 0.1688
0.3579 0.3442 0.3341 0.3195 0.2965 0.2887 0.2325 0.2423 0.2602 0.2488
0.2504 0.2721 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66056527
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399990.99338882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78261686
PAW double counting = 62680.79413438 -61060.18215111
entropy T*S EENTRO = 0.00182031
eigenvalues EBANDS = -2601.70184617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38469859 eV
energy without entropy = -417.38651890 energy(sigma->0) = -417.38530536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2566
total energy-change (2. order) :-0.1839769E-04 (-0.1793416E-07)
number of electron 674.0000008 magnetization -0.0005390
augmentation part 200.2155305 magnetization -0.0002122
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.090273 electrons x Angstroem
Tr[quadrupol] -14407.030209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 7.005227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13763E-03 rms(broyden)= 0.13606E-03
rms(prec ) = 0.16889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
11.8297 5.3102 5.3102 3.4011 2.3412 1.7985 1.7985 1.8435 1.8435 1.5643
1.5055 1.3024 0.9891 0.9891 0.8023 0.7252 0.7252 0.7151 0.6601 0.6168
0.0708 0.5580 0.5175 0.4206 0.3871 0.1708 0.1708 0.1648 0.1655 0.1686
0.3585 0.3527 0.3365 0.2217 0.3174 0.3168 0.2954 0.2895 0.2720 0.2673
0.2424 0.2443 0.2524 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.65718312
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399991.02705564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78268255
PAW double counting = 62680.77969900 -61060.16755760
entropy T*S EENTRO = 0.00182218
eigenvalues EBANDS = -2601.66504129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38471699 eV
energy without entropy = -417.38653917 energy(sigma->0) = -417.38532438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.1768552E-04 (-0.1434262E-07)
number of electron 674.0000008 magnetization 0.0001575
augmentation part 200.2155309 magnetization 0.0004130
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.090320 electrons x Angstroem
Tr[quadrupol] -14407.029662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction 7.008903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81509E-04 rms(broyden)= 0.78829E-04
rms(prec ) = 0.95169E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
11.6393 5.1534 3.8299 3.1143 2.3241 1.9342 1.6867 1.6867 1.5587 1.3328
1.1529 1.1529 0.9018 0.7769 0.6842 0.6842 0.7010 0.6123 0.5464 0.1164
0.4510 0.4314 0.4015 0.1712 0.1696 0.1658 0.1645 0.3501 0.3501 0.2233
0.3329 0.3197 0.3073 0.2950 0.2772 0.2696 0.2402 0.2594 0.2460 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66085917
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399991.02271602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78265009
PAW double counting = 62680.77011919 -61060.15793716
entropy T*S EENTRO = 0.00182109
eigenvalues EBANDS = -2601.67308172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38473467 eV
energy without entropy = -417.38655576 energy(sigma->0) = -417.38534170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.8966461E-05 (-0.1175360E-07)
number of electron 674.0000008 magnetization 0.0001575
augmentation part 200.2155309 magnetization 0.0004130
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.090644 electrons x Angstroem
Tr[quadrupol] -14406.879654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction 4.059123 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.71107731
Ewald energy TEWEN = 350136.30291738
-Hartree energ DENC = -399991.03801001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78269673
PAW double counting = 62680.76891979 -61060.15671552
entropy T*S EENTRO = 0.00182153
eigenvalues EBANDS = -2598.70808416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38474364 eV
energy without entropy = -417.38656517 energy(sigma->0) = -417.38535082
--------------------------------------------------------------------------------------------------------
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 -73.9555 2 -73.9525 3 -73.9574 4 -73.9492 5 -73.9558
6 -73.9345 7 -73.9527 8 -73.9555 9 -73.9336 10 -73.9506
11 -73.9502 12 -73.9503 13 -73.9354 14 -73.9466 15 -73.9514
16 -73.9393 17 -74.4586 18 -74.4537 19 -74.4611 20 -74.4455
21 -74.4554 22 -74.4478 23 -74.4540 24 -74.4284 25 -74.4607
26 -74.4647 27 -74.4464 28 -74.4327 29 -74.4739 30 -74.4643
31 -74.4279 32 -74.4683 33 -74.4345 34 -74.4188 35 -74.4519
36 -74.4343 37 -74.4283 38 -74.4356 39 -74.4362 40 -74.4297
41 -74.4366 42 -74.4464 43 -74.4450 44 -74.4374 45 -74.4368
46 -74.4411 47 -74.4387 48 -74.4282 49 -73.9923 50 -73.9029
51 -74.2002 52 -73.9122 53 -73.9190 54 -73.9350 55 -73.9133
56 -73.9472 57 -73.9060 58 -73.9133 59 -73.9293 60 -73.9410
61 -73.9450 62 -73.9275 63 -73.9524 64 -73.9425 65 -41.2553
66 -41.2326 67 -40.0511 68 -40.8601 69 -77.7657 70 -77.1901
71 -75.9403 72 -76.5197 73 -94.2991
E-fermi : -0.2732 XC(G=0): -5.1541 alpha+bet : -5.3778
Fermi energy: -0.2731727116
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8061 1.00000
2 -22.4655 1.00000
3 -21.6411 1.00000
4 -21.0242 1.00000
5 -10.0969 1.00000
6 -9.8868 1.00000
7 -9.8550 1.00000
8 -9.6028 1.00000
9 -8.5377 1.00000
10 -8.0556 1.00000
11 -8.0509 1.00000
12 -8.0475 1.00000
13 -8.0439 1.00000
14 -8.0395 1.00000
15 -8.0374 1.00000
16 -7.6732 1.00000
17 -7.4089 1.00000
18 -7.3602 1.00000
19 -7.1241 1.00000
20 -7.1151 1.00000
21 -7.1119 1.00000
22 -7.0169 1.00000
23 -6.9734 1.00000
24 -6.9718 1.00000
25 -6.9710 1.00000
26 -6.9673 1.00000
27 -6.9651 1.00000
28 -6.9621 1.00000
29 -6.9608 1.00000
30 -6.9589 1.00000
31 -6.7396 1.00000
32 -6.5490 1.00000
33 -6.5100 1.00000
34 -6.5072 1.00000
35 -6.4835 1.00000
36 -6.3010 1.00000
37 -6.2266 1.00000
38 -6.2187 1.00000
39 -6.2174 1.00000
40 -6.2090 1.00000
41 -6.2067 1.00000
42 -6.2046 1.00000
43 -6.2013 1.00000
44 -6.1986 1.00000
45 -6.1974 1.00000
46 -6.1966 1.00000
47 -6.1950 1.00000
48 -6.1946 1.00000
49 -6.1918 1.00000
50 -6.1898 1.00000
51 -6.1878 1.00000
52 -6.1192 1.00000
53 -6.1143 1.00000
54 -6.1131 1.00000
55 -6.0622 1.00000
56 -6.0575 1.00000
57 -6.0460 1.00000
58 -6.0428 1.00000
59 -6.0396 1.00000
60 -6.0355 1.00000
61 -5.9230 1.00000
62 -5.8561 1.00000
63 -5.8509 1.00000
64 -5.8502 1.00000
65 -5.8435 1.00000
66 -5.8381 1.00000
67 -5.7704 1.00000
68 -5.7251 1.00000
69 -5.7221 1.00000
70 -5.7203 1.00000
71 -5.7176 1.00000
72 -5.7165 1.00000
73 -5.6782 1.00000
74 -5.3819 1.00000
75 -5.3738 1.00000
76 -5.3718 1.00000
77 -5.3709 1.00000
78 -5.3694 1.00000
79 -5.3678 1.00000
80 -5.3086 1.00000
81 -5.2914 1.00000
82 -5.2871 1.00000
83 -5.2335 1.00000
84 -5.2182 1.00000
85 -5.2163 1.00000
86 -5.2151 1.00000
87 -5.2127 1.00000
88 -5.1927 1.00000
89 -5.1803 1.00000
90 -5.1799 1.00000
91 -5.1765 1.00000
92 -5.1733 1.00000
93 -5.1678 1.00000
94 -5.1645 1.00000
95 -4.9285 1.00000
96 -4.7916 1.00000
97 -4.7752 1.00000
98 -4.7729 1.00000
99 -4.7674 1.00000
100 -4.7640 1.00000
101 -4.7446 1.00000
102 -4.7156 1.00000
103 -4.7148 1.00000
104 -4.7107 1.00000
105 -4.7087 1.00000
106 -4.7065 1.00000
107 -4.7030 1.00000
108 -4.7012 1.00000
109 -4.6995 1.00000
110 -4.6971 1.00000
111 -4.6928 1.00000
112 -4.6876 1.00000
113 -4.6644 1.00000
114 -4.5755 1.00000
115 -4.5642 1.00000
116 -4.5629 1.00000
117 -4.5593 1.00000
118 -4.5568 1.00000
119 -4.5141 1.00000
120 -4.4384 1.00000
121 -4.2932 1.00000
122 -4.2815 1.00000
123 -4.2801 1.00000
124 -4.2734 1.00000
125 -4.2689 1.00000
126 -4.2673 1.00000
127 -4.2643 1.00000
128 -4.2615 1.00000
129 -4.2156 1.00000
130 -4.1827 1.00000
131 -4.1782 1.00000
132 -4.1670 1.00000
133 -4.1357 1.00000
134 -4.1240 1.00000
135 -4.1135 1.00000
136 -4.1121 1.00000
137 -4.1057 1.00000
138 -4.1050 1.00000
139 -4.0820 1.00000
140 -3.9774 1.00000
141 -3.9679 1.00000
142 -3.9636 1.00000
143 -3.9610 1.00000
144 -3.9572 1.00000
145 -3.9466 1.00000
146 -3.9439 1.00000
147 -3.9427 1.00000
148 -3.9283 1.00000
149 -3.8335 1.00000
150 -3.8320 1.00000
151 -3.7434 1.00000
152 -3.7388 1.00000
153 -3.7350 1.00000
154 -3.7327 1.00000
155 -3.7296 1.00000
156 -3.7144 1.00000
157 -3.6461 1.00000
158 -3.6393 1.00000
159 -3.6366 1.00000
160 -3.5371 1.00000
161 -3.4959 1.00000
162 -3.4874 1.00000
163 -3.4854 1.00000
164 -3.4837 1.00000
165 -3.4797 1.00000
166 -3.4711 1.00000
167 -3.4109 1.00000
168 -3.3996 1.00000
169 -3.3909 1.00000
170 -3.3884 1.00000
171 -3.3774 1.00000
172 -3.3736 1.00000
173 -3.3700 1.00000
174 -3.3681 1.00000
175 -3.3256 1.00000
176 -3.3169 1.00000
177 -3.3096 1.00000
178 -3.2994 1.00000
179 -3.2943 1.00000
180 -3.2925 1.00000
181 -3.2899 1.00000
182 -3.2886 1.00000
183 -3.2866 1.00000
184 -3.2831 1.00000
185 -3.2815 1.00000
186 -3.2780 1.00000
187 -3.2741 1.00000
188 -3.2724 1.00000
189 -3.2699 1.00000
190 -3.2684 1.00000
191 -3.2619 1.00000
192 -3.2576 1.00000
193 -3.2557 1.00000
194 -3.2462 1.00000
195 -3.1661 1.00000
196 -3.1525 1.00000
197 -3.1483 1.00000
198 -3.1447 1.00000
199 -3.1389 1.00000
200 -3.1372 1.00000
201 -3.1243 1.00000
202 -3.0970 1.00000
203 -3.0902 1.00000
204 -3.0821 1.00000
205 -3.0703 1.00000
206 -3.0664 1.00000
207 -3.0428 1.00000
208 -3.0299 1.00000
209 -2.9908 1.00000
210 -2.9883 1.00000
211 -2.9781 1.00000
212 -2.9660 1.00000
213 -2.9631 1.00000
214 -2.9581 1.00000
215 -2.9469 1.00000
216 -2.9315 1.00000
217 -2.8595 1.00000
218 -2.5840 1.00000
219 -2.5796 1.00000
220 -2.5786 1.00000
221 -2.5775 1.00000
222 -2.5727 1.00000
223 -2.5691 1.00000
224 -2.5127 1.00000
225 -2.5105 1.00000
226 -2.5088 1.00000
227 -2.5057 1.00000
228 -2.5047 1.00000
229 -2.5011 1.00000
230 -2.4755 1.00000
231 -2.4726 1.00000
232 -2.4677 1.00000
233 -2.3966 1.00000
234 -2.3884 1.00000
235 -2.3654 1.00000
236 -2.3195 1.00000
237 -2.3159 1.00000
238 -2.3122 1.00000
239 -2.3079 1.00000
240 -2.3063 1.00000
241 -2.2962 1.00000
242 -2.2266 1.00000
243 -2.2164 1.00000
244 -2.2117 1.00000
245 -2.2094 1.00000
246 -2.2053 1.00000
247 -2.1117 1.00000
248 -1.9455 1.00000
249 -1.9371 1.00000
250 -1.9347 1.00000
251 -1.9164 1.00000
252 -1.9152 1.00000
253 -1.9134 1.00000
254 -1.8634 1.00000
255 -1.8536 1.00000
256 -1.8497 1.00000
257 -1.8387 1.00000
258 -1.8284 1.00000
259 -1.8250 1.00000
260 -1.8224 1.00000
261 -1.8211 1.00000
262 -1.7994 1.00000
263 -1.7896 1.00000
264 -1.7887 1.00000
265 -1.7866 1.00000
266 -1.7846 1.00000
267 -1.7828 1.00000
268 -1.7736 1.00000
269 -1.6398 1.00000
270 -1.6328 1.00000
271 -1.6306 1.00000
272 -1.6156 1.00000
273 -1.6034 1.00000
274 -1.6003 1.00000
275 -1.5603 1.00000
276 -1.5517 1.00000
277 -1.5431 1.00000
278 -1.5389 1.00000
279 -1.5250 1.00000
280 -1.5072 1.00000
281 -1.4960 1.00000
282 -1.4881 1.00000
283 -1.4847 1.00000
284 -1.4824 1.00000
285 -1.4802 1.00000
286 -1.4741 1.00000
287 -1.4545 1.00000
288 -1.3533 1.00000
289 -1.3499 1.00000
290 -1.3391 1.00000
291 -1.3348 1.00000
292 -1.3318 1.00000
293 -1.3289 1.00000
294 -1.3083 1.00000
295 -1.2322 1.00000
296 -1.2271 1.00000
297 -1.2172 1.00000
298 -1.0450 1.00000
299 -1.0413 1.00000
300 -1.0115 1.00000
301 -0.8389 1.00000
302 -0.8297 1.00000
303 -0.8119 1.00000
304 -0.8063 1.00000
305 -0.8026 1.00000
306 -0.7997 1.00000
307 -0.7556 1.00000
308 -0.7534 1.00000
309 -0.7183 1.00000
310 -0.6185 1.00000
311 -0.6119 1.00000
312 -0.6108 1.00000
313 -0.6019 1.00000
314 -0.6007 1.00000
315 -0.5400 1.00000
316 -0.5058 1.00000
317 -0.4966 1.00000
318 -0.4394 1.00001
319 -0.4110 1.00034
320 -0.4088 1.00043
321 -0.4021 1.00081
322 -0.3028 0.91694
323 -0.2969 0.85536
324 -0.2510 0.16238
325 -0.2481 0.12872
326 -0.2361 0.02636
327 -0.2323 0.00566
328 -0.2301 -0.00415
329 -0.2279 -0.01242
330 -0.2262 -0.01751
331 -0.2247 -0.02155
332 -0.2225 -0.02645
333 -0.2217 -0.02793
334 -0.2187 -0.03211
335 -0.2018 -0.03069
336 -0.1774 -0.01040
337 -0.1751 -0.00901
338 -0.1733 -0.00805
339 -0.0318 -0.00000
340 -0.0186 -0.00000
341 -0.0158 -0.00000
342 -0.0092 -0.00000
343 0.0003 -0.00000
344 0.0017 -0.00000
345 0.0035 -0.00000
346 0.0042 -0.00000
347 0.0227 -0.00000
348 0.0240 -0.00000
349 0.0260 -0.00000
350 0.0310 -0.00000
351 0.0321 -0.00000
352 0.0349 -0.00000
353 0.1563 -0.00000
354 0.2937 -0.00000
355 0.2971 -0.00000
356 0.3019 -0.00000
357 0.3215 -0.00000
358 0.3233 -0.00000
359 0.3306 -0.00000
360 0.4274 -0.00000
361 0.6680 -0.00000
362 0.6719 -0.00000
363 0.7169 -0.00000
364 1.7841 0.00000
365 1.7853 0.00000
366 1.7876 0.00000
367 1.7896 0.00000
368 1.7903 0.00000
369 1.7913 0.00000
370 2.0192 0.00000
371 2.0632 0.00000
372 2.0883 0.00000
373 2.0997 0.00000
374 2.1134 0.00000
375 2.1186 0.00000
376 2.1262 0.00000
377 2.1329 0.00000
378 2.2410 0.00000
379 2.3035 0.00000
380 2.3048 0.00000
381 2.3109 0.00000
382 2.3206 0.00000
383 2.3255 0.00000
384 2.3486 0.00000
385 2.4042 0.00000
386 2.4541 0.00000
387 2.4675 0.00000
388 2.4910 0.00000
389 2.8001 0.00000
390 2.8056 0.00000
391 2.8125 0.00000
392 3.4045 0.00000
393 3.4295 0.00000
394 3.4348 0.00000
395 3.4409 0.00000
396 3.4631 0.00000
397 3.5342 0.00000
398 4.1996 0.00000
399 4.2596 0.00000
400 4.3218 0.00000
401 4.4117 0.00000
402 4.4295 0.00000
403 4.5172 0.00000
404 4.7403 0.00000
405 5.1865 0.00000
406 5.2418 0.00000
407 5.2572 0.00000
408 5.2751 0.00000
409 5.3001 0.00000
410 5.3110 0.00000
411 5.3800 0.00000
412 5.4137 0.00000
413 5.5766 0.00000
414 5.5930 0.00000
415 5.6951 0.00000
416 5.7351 0.00000
417 5.7889 0.00000
418 5.8210 0.00000
419 5.8462 0.00000
420 5.9522 0.00000
421 5.9795 0.00000
422 6.0763 0.00000
423 6.1428 0.00000
424 6.2473 0.00000
425 6.3076 0.00000
426 6.3273 0.00000
427 6.3650 0.00000
428 6.3936 0.00000
429 6.4773 0.00000
430 6.6185 0.00000
431 6.6991 0.00000
432 6.8042 0.00000
433 6.8220 0.00000
434 6.8745 0.00000
435 6.8868 0.00000
436 7.0323 0.00000
437 7.0644 0.00000
438 7.0995 0.00000
439 7.1113 0.00000
440 7.1342 0.00000
441 7.1474 0.00000
442 7.2175 0.00000
443 7.2789 0.00000
444 7.2918 0.00000
445 7.3541 0.00000
446 7.3717 0.00000
447 7.4462 0.00000
448 7.4875 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.8060 1.00000
2 -22.4652 1.00000
3 -21.6410 1.00000
4 -21.0241 1.00000
5 -10.0964 1.00000
6 -9.8565 1.00000
7 -9.6430 1.00000
8 -9.6016 1.00000
9 -8.9622 1.00000
10 -8.3536 1.00000
11 -8.3509 1.00000
12 -8.2981 1.00000
13 -7.7067 1.00000
14 -7.6242 1.00000
15 -7.4612 1.00000
16 -7.4598 1.00000
17 -7.3308 1.00000
18 -7.1667 1.00000
19 -7.1440 1.00000
20 -7.1329 1.00000
21 -7.1276 1.00000
22 -7.1224 1.00000
23 -6.9520 1.00000
24 -6.9437 1.00000
25 -6.8883 1.00000
26 -6.8003 1.00000
27 -6.7850 1.00000
28 -6.7785 1.00000
29 -6.7422 1.00000
30 -6.7195 1.00000
31 -6.7106 1.00000
32 -6.6280 1.00000
33 -6.6212 1.00000
34 -6.5834 1.00000
35 -6.5387 1.00000
36 -6.5029 1.00000
37 -6.4964 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.65996
E6 (eV) : -19.9009
E8 (eV) : -17.7591
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385759.30817384978.15840************ -268.35904 283.28835 150.57118
Hartree395911.44168395289.66217************ -112.84395 188.83555 182.22643
E(xc) -2991.89145 -2992.57649 -3011.51916 -0.55699 0.31325 -0.18372
Local ************************799626.02345 350.61191 -465.27578 -342.71228
n-local 309.11960 309.74128 245.14449 -1.55400 0.94265 -0.98505
augment 3336.45854 3337.10400 3450.55725 1.24275 -0.70553 0.43600
Kinetic 9857.84619 9863.91279 10179.82875 28.73847 -6.11608 10.00221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63327 -39.56748 -26.57199 0.00242 -0.01782 -0.03542
-------------------------------------------------------------------------------------
Total -61.60718 -58.00429 5.48132 -2.71843 1.26461 -0.68066
in kB -31.91603 -30.04953 2.83964 -1.40830 0.65514 -0.35262
external pressure = -19.71 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.113E+01 0.146E+00 0.287E+04 -.109E+01 -.155E+00 -.287E+04 -.262E-01 0.260E-02 -.114E+01 -.238E-03 0.831E-03 0.720E-02
0.113E+01 0.615E+00 0.287E+04 -.113E+01 -.610E+00 -.286E+04 0.255E-02 -.376E-02 -.108E+01 0.605E-03 -.224E-04 0.738E-02
0.658E+00 -.312E+00 0.105E+04 -.661E+00 0.295E+00 -.105E+04 -.317E-02 -.162E-02 -.245E+00 -.667E-04 -.209E-03 0.256E-01
-.197E+01 -.496E+00 0.105E+04 0.199E+01 0.502E+00 -.105E+04 -.144E-01 0.379E-02 -.240E+00 -.186E-03 0.875E-05 0.254E-01
-.203E+01 -.172E+01 0.105E+04 0.203E+01 0.172E+01 -.105E+04 -.350E-03 -.121E-01 -.216E+00 -.547E-03 -.195E-03 0.253E-01
0.258E+01 0.739E+00 0.105E+04 -.257E+01 -.750E+00 -.105E+04 0.358E-01 -.230E-01 -.143E+00 0.609E-03 -.406E-03 0.252E-01
0.470E+00 0.187E+01 0.105E+04 -.493E+00 -.186E+01 -.105E+04 0.716E-02 -.190E-01 -.238E+00 -.333E-03 0.408E-03 0.254E-01
0.364E+01 0.223E+01 0.105E+04 -.363E+01 -.220E+01 -.105E+04 -.313E-01 0.150E-01 -.186E+00 0.170E-03 0.427E-03 0.251E-01
-.552E-01 -.695E+00 0.105E+04 0.760E-01 0.731E+00 -.105E+04 -.436E-02 -.363E-01 -.235E+00 0.825E-04 0.330E-04 0.253E-01
-.125E+01 0.395E-01 0.105E+04 0.134E+01 0.130E-01 -.105E+04 -.265E-01 -.195E-01 -.269E+00 0.427E-03 0.279E-04 0.252E-01
-.316E+01 -.101E+01 0.106E+04 0.315E+01 0.103E+01 -.106E+04 0.176E-01 -.164E-02 -.243E+00 -.574E-03 0.245E-03 0.251E-01
-.897E+00 -.378E+01 0.106E+04 0.901E+00 0.375E+01 -.106E+04 0.102E-01 0.273E-01 -.271E+00 0.991E-04 -.616E-03 0.250E-01
0.259E+01 -.264E+00 0.106E+04 -.261E+01 0.250E+00 -.106E+04 -.257E-01 -.106E-01 -.139E+00 0.150E-03 -.135E-03 0.248E-01
0.210E+01 -.858E+00 0.106E+04 -.212E+01 0.812E+00 -.106E+04 0.148E-01 -.985E-02 -.226E+00 0.515E-03 -.607E-03 0.252E-01
-.316E+01 0.242E+01 0.106E+04 0.315E+01 -.241E+01 -.106E+04 0.316E-01 -.375E-01 -.291E+00 -.205E-03 0.300E-03 0.252E-01
-.398E+00 0.119E+01 0.105E+04 0.387E+00 -.117E+01 -.105E+04 0.281E-01 -.380E-02 -.251E+00 -.107E-03 0.226E-03 0.254E-01
0.798E+00 0.314E+01 0.106E+04 -.861E+00 -.312E+01 -.106E+04 0.157E-01 -.174E-02 -.235E+00 -.393E-03 0.611E-03 0.251E-01
-.131E+00 -.167E+01 0.106E+04 0.142E+00 0.169E+01 -.105E+04 -.151E-01 -.528E-02 -.242E+00 0.356E-03 -.114E-03 0.252E-01
0.405E+01 0.131E+02 -.759E+03 -.425E+01 -.130E+02 0.759E+03 0.183E+00 -.999E-01 0.853E-01 -.156E-03 0.190E-03 0.253E-01
0.116E+02 -.106E+02 -.767E+03 -.116E+02 0.104E+02 0.767E+03 0.553E-02 0.134E+00 0.187E+00 0.209E-03 -.409E-03 0.254E-01
0.149E+02 0.845E+01 -.792E+03 -.146E+02 -.828E+01 0.792E+03 -.279E+00 -.159E+00 -.196E-01 0.451E-03 0.367E-04 0.253E-01
0.542E+01 -.471E+01 -.779E+03 -.540E+01 0.471E+01 0.778E+03 -.148E-01 0.442E-02 0.403E+00 0.180E-03 -.115E-03 0.255E-01
-.154E+01 0.139E+02 -.775E+03 0.158E+01 -.139E+02 0.775E+03 -.393E-01 -.196E-01 0.471E+00 -.262E-03 0.271E-03 0.255E-01
-.896E+00 -.822E+00 -.787E+03 0.916E+00 0.825E+00 0.786E+03 -.142E-01 0.476E-02 0.433E+00 -.113E-03 0.297E-04 0.254E-01
0.399E+01 0.103E+02 -.780E+03 -.400E+01 -.103E+02 0.779E+03 0.540E-02 0.137E-01 0.400E+00 -.920E-05 0.346E-03 0.254E-01
0.516E+01 -.504E+01 -.778E+03 -.511E+01 0.504E+01 0.777E+03 -.420E-01 0.459E-03 0.500E+00 0.480E-05 -.165E-03 0.257E-01
-.113E+02 -.746E+01 -.774E+03 0.113E+02 0.745E+01 0.774E+03 0.609E-02 0.104E-01 0.403E+00 -.343E-03 -.141E-04 0.252E-01
-.130E+02 0.934E+01 -.751E+03 0.130E+02 -.942E+01 0.751E+03 -.286E-02 0.819E-01 0.493E+00 -.376E-03 0.349E-03 0.253E-01
-.589E+01 -.122E+02 -.742E+03 0.588E+01 0.122E+02 0.742E+03 0.704E-02 -.239E-01 0.371E+00 -.524E-04 -.183E-03 0.251E-01
-.423E+01 0.396E+01 -.777E+03 0.427E+01 -.401E+01 0.776E+03 -.424E-01 0.493E-01 0.495E+00 0.874E-04 0.180E-03 0.254E-01
-.561E+01 -.905E+01 -.779E+03 0.561E+01 0.905E+01 0.779E+03 0.802E-03 0.599E-02 0.435E+00 -.991E-04 -.173E-03 0.252E-01
0.134E+01 0.994E+00 -.784E+03 -.137E+01 -.953E+00 0.783E+03 0.252E-01 -.371E-01 0.467E+00 0.368E-03 0.170E-04 0.254E-01
0.128E+01 -.136E+02 -.767E+03 -.135E+01 0.136E+02 0.766E+03 0.600E-01 -.335E-01 0.534E+00 0.208E-03 -.347E-03 0.255E-01
-.377E+01 0.433E+01 -.788E+03 0.377E+01 -.434E+01 0.787E+03 0.322E-02 0.882E-02 0.357E+00 -.964E-04 0.465E-06 0.254E-01
-.330E+02 0.236E+02 -.241E+04 0.334E+02 -.238E+02 0.241E+04 -.390E+00 0.138E+00 0.129E+01 -.389E-03 0.222E-04 0.794E-02
0.817E+01 0.761E+02 -.257E+04 -.803E+01 -.765E+02 0.257E+04 -.146E+00 0.361E+00 0.989E+00 -.269E-03 0.340E-03 0.762E-02
0.611E+02 0.296E+02 -.245E+04 -.614E+02 -.298E+02 0.245E+04 0.284E+00 0.226E+00 0.215E+01 0.481E-05 -.102E-03 0.696E-02
-.301E+02 0.550E+02 -.259E+04 0.301E+02 -.550E+02 0.259E+04 -.902E-02 0.591E-01 0.664E+00 -.319E-03 0.104E-03 0.756E-02
0.107E+02 -.828E+02 -.252E+04 -.106E+02 0.833E+02 0.252E+04 -.159E+00 -.457E+00 0.830E+00 -.121E-03 -.338E-03 0.784E-02
0.495E+01 -.214E+02 -.263E+04 -.497E+01 0.214E+02 0.263E+04 0.190E-01 0.806E-03 0.905E+00 -.321E-04 -.286E-03 0.766E-02
0.434E+02 -.473E+02 -.258E+04 -.436E+02 0.475E+02 0.258E+04 0.145E+00 -.253E+00 0.717E+00 0.237E-03 -.314E-03 0.777E-02
0.218E+01 0.108E+02 -.263E+04 -.218E+01 -.108E+02 0.263E+04 -.259E-02 0.316E-01 0.941E+00 0.248E-04 0.771E-04 0.758E-02
0.295E+02 0.385E+02 -.261E+04 -.296E+02 -.388E+02 0.261E+04 0.161E+00 0.327E+00 0.114E+01 0.336E-03 0.303E-03 0.756E-02
0.324E+02 0.822E+01 -.260E+04 -.327E+02 -.822E+01 0.260E+04 0.349E+00 -.432E-02 0.106E+01 0.501E-03 -.205E-05 0.762E-02
-.817E+01 0.176E+02 -.263E+04 0.816E+01 -.176E+02 0.263E+04 -.326E-02 0.272E-02 0.953E+00 0.255E-03 0.473E-04 0.764E-02
-.545E+02 0.110E+02 -.257E+04 0.546E+02 -.110E+02 0.257E+04 -.138E+00 0.816E-03 0.779E+00 -.118E-03 0.114E-03 0.754E-02
-.590E+01 0.756E-01 -.263E+04 0.590E+01 -.116E+00 0.263E+04 -.950E-02 0.432E-01 0.967E+00 -.860E-04 0.273E-03 0.754E-02
-.431E+02 -.588E+02 -.256E+04 0.432E+02 0.588E+02 0.256E+04 -.552E-01 -.819E-02 0.480E+00 -.181E-03 -.981E-04 0.745E-02
-.112E+01 -.326E+02 -.262E+04 0.115E+01 0.326E+02 0.262E+04 -.390E-01 0.732E-02 0.934E+00 0.938E-04 -.377E-04 0.758E-02
-.123E+02 -.221E+02 -.262E+04 0.123E+02 0.222E+02 0.262E+04 0.286E-01 0.152E-02 0.965E+00 0.706E-04 -.975E-04 0.752E-02
-.509E+02 0.874E+02 -.273E+03 0.555E+02 -.949E+02 0.271E+03 -.434E+01 0.706E+01 0.175E+01 -.517E-04 0.466E-04 -.703E-03
-.477E+02 -.718E+02 -.254E+03 0.522E+02 0.791E+02 0.249E+03 -.394E+01 -.647E+01 0.410E+01 -.487E-04 -.385E-04 -.665E-03
-.402E+02 0.380E+01 -.313E+03 0.477E+02 -.386E+01 0.315E+03 -.740E+01 0.563E-01 -.152E+01 -.115E-03 -.999E-06 -.732E-03
0.486E+02 -.842E+02 -.321E+03 -.522E+02 0.929E+02 0.323E+03 0.327E+01 -.800E+01 -.115E+01 0.616E-04 -.143E-03 -.736E-03
0.468E+01 0.335E+02 -.170E+04 -.380E+02 -.309E+02 0.172E+04 0.324E+02 -.291E+01 -.237E+02 -.239E-03 0.169E-04 -.450E-02
0.143E+03 0.568E+02 -.187E+04 -.164E+03 -.944E+02 0.186E+04 0.210E+02 0.368E+02 0.192E+01 0.482E-04 0.112E-04 -.467E-02
-.327E+03 0.428E+02 -.145E+04 0.378E+03 -.478E+02 0.144E+04 -.493E+02 0.563E+01 0.694E+01 -.212E-03 -.133E-04 -.463E-02
0.158E+03 -.258E+03 -.145E+04 -.189E+03 0.306E+03 0.147E+04 0.283E+02 -.437E+02 -.167E+02 -.294E-04 -.165E-03 -.470E-02
0.792E+02 0.190E+03 -.147E+04 -.850E+02 -.199E+03 0.147E+04 0.694E+01 0.334E+01 -.300E+01 -.952E-04 0.141E-04 -.463E-02
-----------------------------------------------------------------------------------------------
-.269E+02 0.799E+01 0.306E+02 -.313E-12 -.284E-13 0.591E-11 0.269E+02 -.799E+01 -.316E+02 -.673E-03 -.244E-03 0.102E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07154 6.39507 29.05168 -0.004336 0.003995 -0.155057
9.68618 8.79463 29.05037 0.000232 -0.003908 -0.152302
8.30087 6.39530 29.05116 0.002876 0.003168 -0.157646
6.91437 8.79578 29.04870 -0.000526 0.001709 -0.176673
12.45804 3.99414 0.00299 -0.008591 -0.003128 -0.150954
11.07218 1.59455 29.05148 -0.018298 -0.005988 -0.177671
9.68659 3.99395 29.05019 -0.001841 -0.001971 -0.176646
2.75730 1.59470 0.00393 -0.007325 -0.002346 -0.151628
15.22886 8.79583 29.04866 -0.001437 0.018703 -0.170991
13.84292 6.39467 0.00006 -0.003335 0.012929 -0.153611
12.45764 8.79491 29.04998 -0.000209 0.002529 -0.173555
5.52807 6.39514 29.05054 0.002775 0.009417 -0.155017
8.30063 1.59321 29.05092 0.014989 -0.005749 -0.177027
6.91426 3.99365 29.05036 0.009490 -0.001331 -0.150774
5.52805 1.59338 0.00221 0.008179 -0.005790 -0.153220
4.14187 3.99373 0.00305 -0.000338 0.000449 -0.170045
12.45800 7.19354 2.27346 -0.006472 -0.018575 0.154744
11.07326 4.79387 2.27408 0.009466 0.010438 0.146130
9.68699 7.19394 2.27467 0.001131 -0.005676 0.183119
13.84552 4.79309 2.27998 0.041907 -0.034576 0.246825
11.07202 9.59414 2.27402 -0.016064 -0.004946 0.151483
4.14411 2.39521 2.28296 -0.018837 0.042750 0.225671
8.30201 9.59545 2.27284 0.016475 -0.000754 0.142763
12.46320 2.39584 2.28009 0.064768 0.032830 0.197574
8.30102 4.79317 2.27008 0.009761 0.017896 0.135987
6.91510 7.19507 2.26982 0.014631 0.000430 0.142034
5.52876 4.79352 2.27345 -0.048528 -0.024657 0.213482
15.22948 7.19348 2.27059 0.000273 -0.056401 0.171192
9.68790 2.39380 2.27338 0.016496 -0.024745 0.144270
13.84379 9.59543 2.27288 0.016769 0.013282 0.142932
6.91285 2.39406 2.27362 -0.048099 0.015635 0.164075
16.61688 9.59719 2.27046 -0.003650 0.013391 0.136181
5.51961 3.19338 4.54796 -0.019436 -0.002294 -0.026950
4.14506 5.58610 4.54882 0.000128 0.000909 -0.020717
2.77185 3.19723 4.57074 0.013305 0.010913 0.000294
12.45790 5.59017 4.53634 0.003583 -0.001307 0.004668
6.91882 0.79117 4.53013 0.001443 0.007858 0.003880
11.07625 7.99020 4.53275 0.005456 0.007460 -0.001412
4.14344 0.78551 4.53621 0.001647 0.010502 0.005678
13.84883 7.99338 4.52526 0.002388 0.001467 0.007523
9.68866 5.58632 4.53414 0.003924 -0.002064 -0.009051
8.30664 3.18313 4.51942 -0.003334 0.004799 0.014429
6.92047 5.59624 4.52149 -0.006432 -0.005414 0.010028
11.07935 3.18651 4.52972 -0.003522 0.003234 0.009250
8.30090 7.99253 4.53048 -0.002079 0.005831 -0.000503
1.37337 0.79365 4.53033 -0.003514 0.004331 0.001946
5.52785 7.99846 4.51878 -0.005247 -0.000965 0.010016
9.68996 0.79048 4.53666 0.000288 0.004513 0.000866
6.93229 3.98344 6.78099 0.021039 0.002406 -0.058090
5.53650 1.56348 6.82882 -0.003391 0.025839 -0.001348
4.13317 3.98552 6.89877 0.018209 -0.014520 -0.065787
8.30647 1.57986 6.84301 -0.003950 0.022554 -0.006775
5.54261 6.41043 6.80994 0.002559 -0.023895 0.012613
15.23286 8.78945 6.83554 0.001314 0.009003 -0.019451
13.83372 6.40433 6.82735 0.002057 -0.004086 -0.005445
12.46185 8.78498 6.83540 -0.000998 0.002263 -0.018073
2.75154 1.56552 6.83761 0.004820 0.012756 -0.002099
12.43884 3.98736 6.83883 0.010918 0.000558 -0.010887
11.07409 1.58343 6.83921 -0.011244 0.000475 -0.014706
9.69524 3.98388 6.83499 -0.038539 0.008868 0.002429
9.68970 8.78026 6.83756 -0.003948 0.003229 -0.018329
8.31129 6.39084 6.83967 -0.025803 -0.027874 0.016044
6.91862 8.78648 6.83236 -0.002232 -0.001752 -0.019437
11.07162 6.38719 6.83961 -0.002928 0.004768 -0.018427
7.42151 3.43730 9.46236 0.255328 -0.419109 -0.129182
7.36601 4.95024 9.20543 0.524371 0.812957 -0.640554
5.23206 4.22774 9.36489 0.031325 -0.000559 -0.039648
3.92013 5.09555 9.29420 -0.268404 0.687307 0.134229
6.91122 4.23771 9.67165 -0.954504 -0.298408 -0.315599
4.25584 4.20187 9.16489 0.044633 -0.784301 -0.153822
8.56703 4.39501 11.73962 1.350511 0.647091 0.150611
6.50413 5.61973 12.32539 -2.125543 5.194907 1.289072
7.15154 4.47890 11.93424 1.143472 -5.909264 -0.172927
-----------------------------------------------------------------------------------
total drift: 0.000589 0.000382 0.007602
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0447073778 eV
energy without entropy= -455.0465289102 energy(sigma->0) = -455.04531456
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 7.203 7.796
2 0.376 0.216 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.216 7.204 7.796
5 0.376 0.217 7.203 7.796
6 0.376 0.216 7.205 7.797
7 0.376 0.216 7.204 7.796
8 0.376 0.217 7.203 7.796
9 0.376 0.216 7.206 7.797
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.204 7.796
13 0.376 0.216 7.205 7.797
14 0.376 0.216 7.204 7.796
15 0.376 0.217 7.204 7.796
16 0.377 0.216 7.203 7.797
17 0.366 0.275 7.198 7.840
18 0.366 0.275 7.199 7.840
19 0.366 0.275 7.198 7.839
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.840
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.199 7.840
24 0.366 0.274 7.202 7.841
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.201 7.841
29 0.367 0.276 7.196 7.839
30 0.366 0.275 7.197 7.839
31 0.366 0.275 7.202 7.842
32 0.367 0.276 7.197 7.839
33 0.365 0.273 7.196 7.835
34 0.365 0.271 7.198 7.834
35 0.365 0.273 7.192 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.272 7.199 7.837
41 0.365 0.271 7.198 7.834
42 0.366 0.274 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.198 7.836
45 0.365 0.272 7.199 7.835
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.376 0.223 7.216 7.815
50 0.374 0.213 7.210 7.797
51 0.353 0.234 7.173 7.759
52 0.376 0.215 7.205 7.795
53 0.376 0.215 7.213 7.804
54 0.376 0.215 7.201 7.792
55 0.377 0.215 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 0.214 7.201 7.791
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.200 7.792
62 0.377 0.217 7.204 7.799
63 0.376 0.216 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.164 0.634 0.360 2.158
66 1.175 0.662 0.367 2.205
67 1.142 0.699 0.339 2.180
68 1.188 0.649 0.363 2.200
69 0.147 0.646 0.000 0.793
70 0.147 0.641 0.000 0.788
71 0.154 0.628 0.000 0.783
72 0.154 0.637 0.000 0.791
73 0.519 0.713 0.140 1.372
--------------------------------------------------
tot 29.50 21.60 462.42 513.52
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): 5803.104
User time (sec): 4676.939
System time (sec): 1126.165
Elapsed time (sec): 5806.360
Maximum memory used (kb): 219868.
Average memory used (kb): N/A
Minor page faults: 291399
Major page faults: 0
Voluntary context switches: 3406