iterations/neb1_max1_image02_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
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 2024.09.24 19:24:20
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 2.79 19 2.79
18 2.79
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 2.79 21 2.79
19 2.79
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 2.79
4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.79
5 0.916 0.416 1.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79
20 2.79
6 0.916 0.166 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.78 29 2.78
24 2.80
7 0.666 0.416 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.78 29 2.79
18 2.79
8 0.166 0.166 0.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79
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 30 2.79 32 2.79
28 2.79
10 0.916 0.666 1.000- 11 2.77 1 2.77 5 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- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.79
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.79
14 0.416 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.79
27 2.79
15 0.416 0.166 1.000- 8 2.77 11 2.77 2 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 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.79
22 2.79
17 0.749 0.749 0.078- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.79 11 2.79
18 0.749 0.499 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.79
19 0.499 0.749 0.078- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 25 2.77 26 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.999 0.499 0.079- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77
16 2.79 35 2.79 5 2.79 10 2.79
21 0.499 0.999 0.078- 37 2.77 39 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.79 11 2.79
22 0.249 0.250 0.079- 33 2.76 24 2.77 39 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.79 8 2.79 15 2.79
23 0.249 0.999 0.078- 46 2.76 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.79 4 2.79
24 0.999 0.250 0.079- 44 2.75 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.79 5 2.79 35 2.80 6 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 18 2.77 31 2.77 26 2.77
27 2.77 7 2.78 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 25 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.79
27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.77
33 2.78 16 2.78 14 2.79 12 2.79
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
10 2.78 12 2.78 34 2.78 9 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.78 13 2.79 7 2.79
30 0.749 0.999 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.77
28 2.77 13 2.79 9 2.79 11 2.79
31 0.499 0.249 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.78 14 2.79 13 2.79
32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.77
28 2.78 6 2.78 4 2.79 9 2.79
33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.083 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 27 2.77 43 2.78 40 2.78 47 2.78
53 2.78 28 2.78 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 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.81
36 0.833 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 17 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.80
37 0.583 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.583 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.333 0.082 0.156- 21 2.77 22 2.77 23 2.77 45 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 2.76 43 2.77 25 2.77 36 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.80
42 0.583 0.332 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 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 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.76 18 2.77 48 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 2.76 43 2.77 26 2.77 23 2.77 39 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 2.76 32 2.77 48 2.77 39 2.77 47 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 32 2.77 40 2.77 44 2.77 46 2.77 30 2.77 37 2.77
29 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.415 0.233- 66 2.64 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.77 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 61 2.76 59 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 2.80
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 62 2.78 52 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 2.77 60 2.78 41 2.80 45 2.81
43 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 62 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 2.80
38 2.81
65 0.491 0.357 0.326- 69 0.98 66 1.55 67 2.33 49 2.78
66 0.406 0.517 0.317- 69 0.99 65 1.55 67 2.27 49 2.64
67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.27 65 2.33 51 2.71
68 0.088 0.531 0.320- 70 0.98 67 1.58 51 2.65
69 0.401 0.441 0.333- 65 0.98 66 0.99
70 0.165 0.436 0.315- 68 0.98 67 1.00
71 0.545 0.459 0.404-
72 0.290 0.590 0.425-
73 0.414 0.461 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)
0.665600760 0.666068000 0.999867940
0.415704770 0.915967220 0.999825670
0.415697030 0.666090110 0.999848270
0.165630660 0.916097170 0.999751460
0.915686050 0.415997570 0.999997730
0.915630940 0.166073570 0.999844830
0.665731110 0.415978780 0.999801670
0.165664340 0.166096160 0.000028170
0.915548570 0.916136380 0.999754480
0.915584330 0.666044790 0.999896850
0.665659650 0.916009500 0.999797210
0.165603700 0.666086410 0.999830320
0.665773760 0.165936620 0.999826220
0.415711140 0.415952080 0.999827360
0.415677950 0.165953340 0.999969080
0.165629060 0.415963280 0.999985510
0.749093610 0.749183740 0.078348010
0.749156540 0.499316190 0.078362740
0.499134960 0.749252980 0.078409320
0.999344990 0.499144850 0.078632730
0.499038510 0.999235120 0.078364610
0.248994430 0.249558550 0.078717860
0.249177750 0.999378970 0.078318330
0.999471890 0.249606150 0.078601830
0.499136310 0.499261610 0.078221000
0.249079710 0.749381650 0.078216510
0.249011380 0.499209350 0.078388630
0.999126210 0.749098070 0.078262600
0.749232200 0.249278600 0.078338190
0.749017050 0.999404220 0.078320380
0.498763990 0.249387930 0.078359760
0.999014840 0.999583990 0.078233480
0.331545920 0.332594560 0.156522080
0.082997630 0.581802730 0.156561310
0.083544830 0.333023900 0.157320800
0.832579090 0.582228830 0.156143540
0.582873800 0.082428060 0.155927440
0.582974340 0.832207930 0.156015560
0.332833950 0.081843340 0.156137980
0.832887710 0.832522350 0.155765070
0.583003830 0.581825080 0.156059580
0.583481520 0.331545510 0.155567760
0.332792640 0.582848470 0.155640940
0.833386160 0.331897300 0.155917870
0.332515130 0.832440370 0.155941030
0.082552520 0.082675090 0.155932590
0.082089760 0.833040450 0.155547000
0.832852460 0.082347070 0.156153240
0.417912440 0.414885710 0.233363650
0.417958100 0.162894060 0.235038690
0.165357830 0.415051750 0.237407910
0.666937080 0.164601260 0.235529420
0.166161470 0.667592170 0.234411470
0.916259980 0.915444000 0.235262570
0.914290500 0.667002760 0.234992250
0.666561150 0.914968240 0.235257000
0.166676120 0.163076970 0.235336620
0.914341870 0.415291960 0.235374330
0.916389890 0.164924700 0.235389580
0.666958210 0.414948680 0.235262200
0.416760630 0.914475390 0.235329930
0.416849730 0.665545620 0.235437680
0.166502810 0.915111820 0.235152400
0.666021670 0.665243550 0.235400600
0.490705990 0.357245910 0.325714750
0.406440490 0.516635150 0.316564360
0.251808150 0.440106950 0.322327500
0.087506960 0.531071750 0.319994530
0.401379600 0.440958840 0.332676470
0.165462010 0.436334840 0.315345690
0.545185160 0.458976340 0.404196160
0.290138700 0.590287360 0.424614130
0.414358150 0.460639660 0.411298940
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)
0.66560076 0.66606800 0.99986794
0.41570477 0.91596722 0.99982567
0.41569703 0.66609011 0.99984827
0.16563066 0.91609717 0.99975146
0.91568605 0.41599757 0.99999773
0.91563094 0.16607357 0.99984483
0.66573111 0.41597878 0.99980167
0.16566434 0.16609616 0.00002817
0.91554857 0.91613638 0.99975448
0.91558433 0.66604479 0.99989685
0.66565965 0.91600950 0.99979721
0.16560370 0.66608641 0.99983032
0.66577376 0.16593662 0.99982622
0.41571114 0.41595208 0.99982736
0.41567795 0.16595334 0.99996908
0.16562906 0.41596328 0.99998551
0.74909361 0.74918374 0.07834801
0.74915654 0.49931619 0.07836274
0.49913496 0.74925298 0.07840932
0.99934499 0.49914485 0.07863273
0.49903851 0.99923512 0.07836461
0.24899443 0.24955855 0.07871786
0.24917775 0.99937897 0.07831833
0.99947189 0.24960615 0.07860183
0.49913631 0.49926161 0.07822100
0.24907971 0.74938165 0.07821651
0.24901138 0.49920935 0.07838863
0.99912621 0.74909807 0.07826260
0.74923220 0.24927860 0.07833819
0.74901705 0.99940422 0.07832038
0.49876399 0.24938793 0.07835976
0.99901484 0.99958399 0.07823348
0.33154592 0.33259456 0.15652208
0.08299763 0.58180273 0.15656131
0.08354483 0.33302390 0.15732080
0.83257909 0.58222883 0.15614354
0.58287380 0.08242806 0.15592744
0.58297434 0.83220793 0.15601556
0.33283395 0.08184334 0.15613798
0.83288771 0.83252235 0.15576507
0.58300383 0.58182508 0.15605958
0.58348152 0.33154551 0.15556776
0.33279264 0.58284847 0.15564094
0.83338616 0.33189730 0.15591787
0.33251513 0.83244037 0.15594103
0.08255252 0.08267509 0.15593259
0.08208976 0.83304045 0.15554700
0.83285246 0.08234707 0.15615324
0.41791244 0.41488571 0.23336365
0.41795810 0.16289406 0.23503869
0.16535783 0.41505175 0.23740791
0.66693708 0.16460126 0.23552942
0.16616147 0.66759217 0.23441147
0.91625998 0.91544400 0.23526257
0.91429050 0.66700276 0.23499225
0.66656115 0.91496824 0.23525700
0.16667612 0.16307697 0.23533662
0.91434187 0.41529196 0.23537433
0.91638989 0.16492470 0.23538958
0.66695821 0.41494868 0.23526220
0.41676063 0.91447539 0.23532993
0.41684973 0.66554562 0.23543768
0.16650281 0.91511182 0.23515240
0.66602167 0.66524355 0.23540060
0.49070599 0.35724591 0.32571475
0.40644049 0.51663515 0.31656436
0.25180815 0.44010695 0.32232750
0.08750696 0.53107175 0.31999453
0.40137960 0.44095884 0.33267647
0.16546201 0.43633484 0.31534569
0.54518516 0.45897634 0.40419616
0.29013870 0.59028736 0.42461413
0.41435815 0.46063966 0.41129894
position of ions in cartesian coordinates (Angst):
11.07176357 6.39527653 29.04857358
9.68649556 8.79469313 29.04734553
8.30122851 6.39548882 29.04800212
6.91466931 8.79594085 29.04518955
12.45818125 3.99421605 29.05234429
11.07212907 1.59456152 29.04790218
9.68685169 3.99403563 29.04664828
2.75744969 1.59477842 0.00081841
15.22915145 8.79631732 29.04527729
13.84317772 6.39505367 29.04941348
12.45795466 8.79509908 29.04651870
5.52844828 6.39545329 29.04748063
8.30122836 1.59324659 29.04736151
6.91475730 3.99377927 29.04739463
5.52853384 1.59340713 29.05151194
4.14218441 3.99388681 29.05198927
12.45818838 7.19331538 2.27619853
11.07375784 4.79420286 2.27662647
9.68730569 7.19398019 2.27797973
13.84662232 4.79255773 2.28447033
11.07199982 9.59419295 2.27668080
4.14399164 2.39614564 2.28694356
8.30261602 9.59557413 2.27533625
12.46472396 2.39660268 2.28357261
8.30150602 4.79367881 2.27250858
6.91568144 7.19521562 2.27237814
5.52810626 4.79317703 2.27737864
15.22979988 7.19249281 2.27371716
9.68852582 2.39345769 2.27591323
13.84442427 9.59581657 2.27539581
6.91221592 2.39450743 2.27653989
16.61712128 9.59754263 2.27287116
5.51953770 3.19341896 4.54734368
4.14538070 5.58620042 4.54848341
2.77235447 3.19754129 4.57054842
12.45827736 5.59029164 4.53634618
6.91919928 0.79143607 4.53006795
11.07668111 7.99047521 4.53262805
4.14379114 0.78582185 4.53618465
13.84918859 7.99349412 4.52535071
9.68902327 5.58641502 4.53390694
8.30690712 3.18334647 4.51961838
6.92062997 5.59624113 4.52174444
11.07952497 3.18672420 4.52978992
8.30115344 7.99270699 4.53046278
1.37355674 0.79380793 4.53021757
5.52803895 7.99846868 4.51901526
9.69023870 0.79065844 4.53662799
6.93325153 3.98354048 6.77977649
5.53685467 1.56403334 6.82844044
4.13412429 3.98513472 6.89727200
8.30672347 1.58042508 6.84269733
5.54297933 6.40991090 6.81021819
15.23320061 8.78966941 6.83494470
13.83414362 6.40425166 6.82709125
12.46217733 8.78510138 6.83478288
2.75193047 1.56578956 6.83709603
12.43936694 3.98744111 6.83819160
11.07417477 1.58353060 6.83863464
9.69474612 3.98414509 6.83493395
9.68993189 8.78036927 6.83690167
8.31099002 6.39026088 6.84003207
6.91887651 8.78647997 6.83174399
11.07185986 6.38736054 6.83895480
7.42078299 3.43010981 9.46279854
7.37010609 4.96049149 9.19695765
5.23148258 4.22570315 9.36439076
3.91415054 5.09910504 9.29661236
6.89448868 4.23388260 9.66505328
4.25326106 4.18948510 9.16155235
8.58872563 4.40687830 11.74287266
6.48896712 5.66766591 12.33606390
7.14748020 4.42284873 11.94922554
--------------------------------------------------------------------------------------------------------
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 4729 (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) : 0.4217790E+04 (-0.2538371E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14400.324934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011048 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64114726
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400478.39794863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82845068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00230392
eigenvalues EBANDS = 2459.69827891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.79002784 eV
energy without entropy = 4217.79233176 energy(sigma->0) = 4217.79079581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4323874E+04 (-0.3926094E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14400.324934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011048 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64114726
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400478.39794863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82845068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00457607
eigenvalues EBANDS = -1864.18266038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.08403146 eV
energy without entropy = -106.08860753 energy(sigma->0) = -106.08555682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3207784E+03 (-0.3002931E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14400.324934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011048 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64114726
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400478.39794863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82845068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01487437
eigenvalues EBANDS = -2184.97138492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.86245770 eV
energy without entropy = -426.87733207 energy(sigma->0) = -426.86741583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8515006E+01 (-0.8406831E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14400.324934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011048 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64114726
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400478.39794863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82845068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01502069
eigenvalues EBANDS = -2193.48653719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.37746365 eV
energy without entropy = -435.39248435 energy(sigma->0) = -435.38247055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2904479E+00 (-0.2897708E+00)
number of electron 674.0000008 magnetization 69.8801525
augmentation part 188.3550625 magnetization 53.6146269
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14400.324934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99980E+01 rms(broyden)= 0.99976E+01
rms(prec ) = 0.10072E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64114726
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400478.39794863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82845068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01503811
eigenvalues EBANDS = -2193.77700248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.66791152 eV
energy without entropy = -435.68294963 energy(sigma->0) = -435.67292422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4607834E+02 (-0.1075442E+02)
number of electron 674.0000008 magnetization 67.2374236
augmentation part 199.6620343 magnetization 50.8929447
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.896085 electrons x Angstroem
Tr[quadrupol] -14387.481751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023491 eV
added-field ion interaction 45.475879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73616E+01 rms(broyden)= 0.73608E+01
rms(prec ) = 0.79288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.10458284
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399619.73653792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.67293197
PAW double counting = 52106.79310268 -50398.86993214
entropy T*S EENTRO = 0.00815046
eigenvalues EBANDS = -2966.73234520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.58956747 eV
energy without entropy = -389.59771793 energy(sigma->0) = -389.59228429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.4364823E+03 (-0.4606046E+02)
number of electron 674.0000008 magnetization 65.7603654
augmentation part 181.2018740 magnetization 44.9665708
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -6.904210 electrons x Angstroem
Tr[quadrupol] -14403.310562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.394524 eV
added-field ion interaction -226.788378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15068E+02 rms(broyden)= 0.15068E+02
rms(prec ) = 0.20371E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5860
1.0260 0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1125.46929312
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400532.64955484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.01110950
PAW double counting = 55839.06221718 -54162.08522455
entropy T*S EENTRO = -0.00228507
eigenvalues EBANDS = -2177.04789569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -826.07186052 eV
energy without entropy = -826.06957545 energy(sigma->0) = -826.07109883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9978
total energy-change (2. order) : 0.3309187E+03 (-0.1133361E+02)
number of electron 674.0000008 magnetization 62.7638839
augmentation part 195.2167273 magnetization 51.0790367
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.747593 electrons x Angstroem
Tr[quadrupol] -14405.190302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.089347 eV
added-field ion interaction 46.976367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90549E+01 rms(broyden)= 0.90546E+01
rms(prec ) = 0.10226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6242
1.3853 0.3340 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.53921564
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400290.26295236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.44157647
PAW double counting = 57747.19144934 -56094.28783756
entropy T*S EENTRO = -0.00514871
eigenvalues EBANDS = -2338.93995539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.15317275 eV
energy without entropy = -495.14802403 energy(sigma->0) = -495.15145651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.8325184E+02 (-0.7082913E+01)
number of electron 674.0000009 magnetization 60.0072000
augmentation part 200.6701641 magnetization 49.6324277
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.373630 electrons x Angstroem
Tr[quadrupol] -14381.322632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004084 eV
added-field ion interaction -12.272926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56202E+01 rms(broyden)= 0.56200E+01
rms(prec ) = 0.74560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7161
1.7382 0.6486 0.3571 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.37518492
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399591.67235095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.05080489
PAW double counting = 60678.66027176 -59057.80553786
entropy T*S EENTRO = -0.02860189
eigenvalues EBANDS = -2868.65158165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90133095 eV
energy without entropy = -411.87272905 energy(sigma->0) = -411.89179698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.2709064E+02 (-0.3832124E+01)
number of electron 674.0000009 magnetization 58.1529655
augmentation part 200.1734793 magnetization 43.6602908
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.178289 electrons x Angstroem
Tr[quadrupol] -14407.797712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.138813 eV
added-field ion interaction -58.553753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39496E+01 rms(broyden)= 0.39494E+01
rms(prec ) = 0.55094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
1.8933 0.5806 0.5806 0.3453 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.95962945
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400210.49976693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.77387656
PAW double counting = 61373.07442845 -59746.81958118
entropy T*S EENTRO = -0.00282897
eigenvalues EBANDS = -2185.46692536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.81068814 eV
energy without entropy = -384.80785917 energy(sigma->0) = -384.80974515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) : 0.1172962E+00 (-0.2125856E+01)
number of electron 674.0000008 magnetization 56.5092047
augmentation part 200.3480793 magnetization 40.5108532
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.468583 electrons x Angstroem
Tr[quadrupol] -14416.149387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006423 eV
added-field ion interaction -19.586138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43307E+01 rms(broyden)= 0.43301E+01
rms(prec ) = 0.55509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
2.1577 0.6278 0.4471 0.4471 0.1248 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.05963371
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400373.93362516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.64043519
PAW double counting = 61908.63760524 -60284.79375197
entropy T*S EENTRO = -0.01591745
eigenvalues EBANDS = -2059.45825130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.69339191 eV
energy without entropy = -384.67747446 energy(sigma->0) = -384.68808609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9977
total energy-change (2. order) : 0.1021148E+02 (-0.6557347E+00)
number of electron 674.0000008 magnetization 55.6062764
augmentation part 200.4987395 magnetization 40.0681311
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.027313 electrons x Angstroem
Tr[quadrupol] -14410.022163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.223142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27714E+01 rms(broyden)= 0.27713E+01
rms(prec ) = 0.34483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6491
2.0383 0.6218 0.6218 0.4406 0.4406 0.1244 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87531506
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400243.12814512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74139780
PAW double counting = 62612.44555240 -60996.72456216
entropy T*S EENTRO = -0.00836154
eigenvalues EBANDS = -2190.85358985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.48191358 eV
energy without entropy = -374.47355204 energy(sigma->0) = -374.47912640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.7069833E+00 (-0.3246257E+00)
number of electron 674.0000008 magnetization 54.8333448
augmentation part 200.9480026 magnetization 38.6910622
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.351441 electrons x Angstroem
Tr[quadrupol] -14403.869154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003613 eV
added-field ion interaction 17.835474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22014E+01 rms(broyden)= 0.22014E+01
rms(prec ) = 0.28241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
2.0602 0.6227 0.6227 0.1245 0.4340 0.4340 0.3871 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.48405521
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400092.43838039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72829013
PAW double counting = 62261.58753650 -60643.20224799
entropy T*S EENTRO = -0.00403811
eigenvalues EBANDS = -2359.10062550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.77493031 eV
energy without entropy = -373.77089220 energy(sigma->0) = -373.77358427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) :-0.3274322E+00 (-0.1559149E+00)
number of electron 674.0000008 magnetization 53.1140269
augmentation part 200.9924669 magnetization 37.5737284
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.434441 electrons x Angstroem
Tr[quadrupol] -14399.448003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005522 eV
added-field ion interaction 20.751480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13472E+01 rms(broyden)= 0.13471E+01
rms(prec ) = 0.15012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6428
2.1269 0.8349 0.8349 0.5633 0.4160 0.4160 0.1245 0.2597 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.39815300
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400002.78214204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.00076848
PAW double counting = 62277.03231093 -60658.98075670
entropy T*S EENTRO = -0.01441813
eigenvalues EBANDS = -2448.92675783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.10236246 eV
energy without entropy = -374.08794433 energy(sigma->0) = -374.09755642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.5893478E+01 (-0.1547650E+00)
number of electron 674.0000009 magnetization 50.7223020
augmentation part 201.1007250 magnetization 35.5061001
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.536399 electrons x Angstroem
Tr[quadrupol] -14394.128115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008417 eV
added-field ion interaction 35.223985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16204E+01 rms(broyden)= 0.16203E+01
rms(prec ) = 0.19563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
2.0364 0.9132 0.9132 0.6268 0.6268 0.3799 0.3799 0.1245 0.2449 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.86776294
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399897.64616708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.91231091
PAW double counting = 62445.04141343 -60828.69383747
entropy T*S EENTRO = -0.01765959
eigenvalues EBANDS = -2568.63014360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99584062 eV
energy without entropy = -379.97818103 energy(sigma->0) = -379.98995409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.4044644E+01 (-0.1613084E+00)
number of electron 674.0000009 magnetization 48.4676619
augmentation part 200.6709614 magnetization 33.2505179
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.543768 electrons x Angstroem
Tr[quadrupol] -14395.221401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008650 eV
added-field ion interaction 42.197499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13771E+01 rms(broyden)= 0.13771E+01
rms(prec ) = 0.16741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6653
1.5948 1.5948 0.9721 0.7247 0.7247 0.3784 0.3784 0.1245 0.3703 0.2621
0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.84104403
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399941.03593462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.72705372
PAW double counting = 62386.20869921 -60767.21357777
entropy T*S EENTRO = -0.02053801
eigenvalues EBANDS = -2536.71771060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04048419 eV
energy without entropy = -384.01994618 energy(sigma->0) = -384.03363818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10809
total energy-change (2. order) :-0.4014526E+01 (-0.1596178E+00)
number of electron 674.0000009 magnetization 46.0248779
augmentation part 200.2701007 magnetization 30.9124348
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.514325 electrons x Angstroem
Tr[quadrupol] -14396.293742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007739 eV
added-field ion interaction 26.101747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92452E+00 rms(broyden)= 0.92448E+00
rms(prec ) = 0.10276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
1.9094 1.9094 0.9330 0.6919 0.6919 0.6400 0.3669 0.3669 0.1245 0.2600
0.2248 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.74620291
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399998.06931673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.75154818
PAW double counting = 62275.14240599 -60653.58470418
entropy T*S EENTRO = -0.00350122
eigenvalues EBANDS = -2467.20812491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.05501012 eV
energy without entropy = -388.05150890 energy(sigma->0) = -388.05384304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.3198077E+01 (-0.8266144E-01)
number of electron 674.0000009 magnetization 43.9241763
augmentation part 200.2338135 magnetization 29.3841018
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.606356 electrons x Angstroem
Tr[quadrupol] -14395.419235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010756 eV
added-field ion interaction 21.726624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68228E+00 rms(broyden)= 0.68226E+00
rms(prec ) = 0.76775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6967
2.0233 2.0233 0.9636 0.6803 0.6803 0.6743 0.3921 0.3921 0.4198 0.1245
0.2509 0.2448 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.36806247
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399990.40859704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.51273029
PAW double counting = 62285.43889506 -60664.13828662
entropy T*S EENTRO = -0.00617354
eigenvalues EBANDS = -2471.19019743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.25308696 eV
energy without entropy = -391.24691343 energy(sigma->0) = -391.25102912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.3262607E+01 (-0.7134388E-01)
number of electron 674.0000009 magnetization 41.3706444
augmentation part 200.3399333 magnetization 27.7132669
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.714789 electrons x Angstroem
Tr[quadrupol] -14394.517877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014947 eV
added-field ion interaction 38.407863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70459E+00 rms(broyden)= 0.70459E+00
rms(prec ) = 0.81658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.1651 2.1651 0.8788 0.8788 0.7252 0.7252 0.5961 0.3824 0.3824 0.1245
0.3046 0.2573 0.2300 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.04511141
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399952.04189501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.13717446
PAW double counting = 62254.77614215 -60633.97579285
entropy T*S EENTRO = -0.01048603
eigenvalues EBANDS = -2526.61642792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.51569396 eV
energy without entropy = -394.50520792 energy(sigma->0) = -394.51219861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.3078102E+01 (-0.8658024E-01)
number of electron 674.0000009 magnetization 38.7546195
augmentation part 200.4602194 magnetization 26.2024993
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.822551 electrons x Angstroem
Tr[quadrupol] -14393.460438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019794 eV
added-field ion interaction 49.106567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73348E+00 rms(broyden)= 0.73347E+00
rms(prec ) = 0.84461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7161
2.2494 2.2494 1.0056 1.0056 0.7373 0.7373 0.4791 0.4791 0.3723 0.3723
0.1245 0.2706 0.2483 0.2238 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.73896892
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399912.38864815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.04933494
PAW double counting = 62162.79014517 -60541.90006473
entropy T*S EENTRO = -0.01409406
eigenvalues EBANDS = -2578.03991787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.59379595 eV
energy without entropy = -397.57970189 energy(sigma->0) = -397.58909793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11489
total energy-change (2. order) :-0.2498211E+01 (-0.7778863E-01)
number of electron 674.0000009 magnetization 35.1222283
augmentation part 200.4938828 magnetization 23.6203484
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.923044 electrons x Angstroem
Tr[quadrupol] -14392.501642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024925 eV
added-field ion interaction 52.352052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73640E+00 rms(broyden)= 0.73639E+00
rms(prec ) = 0.84309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
2.3940 2.3940 1.2580 1.2580 0.6936 0.6936 0.6370 0.6370 0.3750 0.3750
0.1245 0.3408 0.2516 0.2381 0.1888 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.97932163
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399885.85752322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.42084795
PAW double counting = 62090.43060401 -60469.40071179
entropy T*S EENTRO = -0.01579342
eigenvalues EBANDS = -2608.81923150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.09200652 eV
energy without entropy = -400.07621309 energy(sigma->0) = -400.08674204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11938
total energy-change (2. order) :-0.3199972E+01 (-0.1092203E+00)
number of electron 674.0000009 magnetization 29.6129005
augmentation part 200.4086069 magnetization 19.3635848
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.975064 electrons x Angstroem
Tr[quadrupol] -14391.518023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027814 eV
added-field ion interaction 46.574785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73765E+00 rms(broyden)= 0.73764E+00
rms(prec ) = 0.86710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
4.0953 2.2323 1.4641 1.4641 0.6970 0.6970 0.6909 0.6909 0.5289 0.3767
0.3767 0.1245 0.3057 0.2547 0.2343 0.1885 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.19916639
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399872.27610469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.19199916
PAW double counting = 62027.85627014 -60406.61192528
entropy T*S EENTRO = -0.01741163
eigenvalues EBANDS = -2617.80445208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.29197816 eV
energy without entropy = -403.27456653 energy(sigma->0) = -403.28617428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12742
total energy-change (2. order) :-0.4066016E+01 (-0.1823500E+00)
number of electron 674.0000009 magnetization 26.0938913
augmentation part 200.2197214 magnetization 18.3801932
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.904564 electrons x Angstroem
Tr[quadrupol] -14391.825987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023937 eV
added-field ion interaction 40.508464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85989E+00 rms(broyden)= 0.85987E+00
rms(prec ) = 0.10244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
4.6497 2.3510 1.5201 1.5201 0.7034 0.7034 0.6976 0.6976 0.5545 0.3755
0.3755 0.1245 0.3105 0.2549 0.2335 0.2046 0.1886 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.13672108
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399877.12689819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.28757530
PAW double counting = 61931.98855312 -60310.31699468
entropy T*S EENTRO = -0.03043996
eigenvalues EBANDS = -2608.46699019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.35799369 eV
energy without entropy = -407.32755372 energy(sigma->0) = -407.34784703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11706
total energy-change (2. order) :-0.1485215E+01 (-0.6404864E-01)
number of electron 674.0000009 magnetization 25.7577522
augmentation part 200.1172666 magnetization 19.6718578
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.801160 electrons x Angstroem
Tr[quadrupol] -14392.926117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018777 eV
added-field ion interaction 35.877784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77543E+00 rms(broyden)= 0.77543E+00
rms(prec ) = 0.90951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8265
4.5964 2.3295 1.5078 1.5078 0.7030 0.7030 0.6974 0.6974 0.5641 0.3754
0.3754 0.1245 0.3121 0.2549 0.2333 0.2178 0.1884 0.1931 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.51120142
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399891.72075004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.15259844
PAW double counting = 61847.15974563 -60225.02218394
entropy T*S EENTRO = -0.02347873
eigenvalues EBANDS = -2590.07082125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.84320864 eV
energy without entropy = -408.81972991 energy(sigma->0) = -408.83538240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10753
total energy-change (2. order) :-0.6810778E-01 (-0.3144513E-02)
number of electron 674.0000009 magnetization 26.1101934
augmentation part 200.1099500 magnetization 20.1762809
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.789522 electrons x Angstroem
Tr[quadrupol] -14393.068753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018236 eV
added-field ion interaction 35.356604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75827E+00 rms(broyden)= 0.75827E+00
rms(prec ) = 0.88809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7998
4.5758 2.3250 1.5037 1.5037 0.7035 0.7035 0.6980 0.6980 0.5679 0.3285
0.3752 0.3752 0.1245 0.3131 0.2551 0.2313 0.2256 0.1884 0.1934 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.99056292
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399893.37447642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.10320227
PAW double counting = 61839.23741054 -60217.06544817
entropy T*S EENTRO = -0.02284242
eigenvalues EBANDS = -2587.95020498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.91131642 eV
energy without entropy = -408.88847400 energy(sigma->0) = -408.90370228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) : 0.1869319E+00 (-0.6562443E-03)
number of electron 674.0000009 magnetization 26.2687692
augmentation part 200.1157506 magnetization 20.1561988
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.802471 electrons x Angstroem
Tr[quadrupol] -14392.910844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018839 eV
added-field ion interaction 35.936494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76264E+00 rms(broyden)= 0.76264E+00
rms(prec ) = 0.89552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
4.5477 2.3300 1.5000 1.5000 0.8021 0.7050 0.7050 0.6959 0.6959 0.5668
0.3750 0.3750 0.1245 0.3095 0.2496 0.2496 0.2550 0.2337 0.2043 0.1887
0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.56985050
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399891.37375634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.27285959
PAW double counting = 61845.20713857 -60223.05437817
entropy T*S EENTRO = -0.02395830
eigenvalues EBANDS = -2590.49262024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.72438456 eV
energy without entropy = -408.70042626 energy(sigma->0) = -408.71639846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10613
total energy-change (2. order) : 0.8462613E-01 (-0.1824952E-03)
number of electron 674.0000009 magnetization 27.5719458
augmentation part 200.1172339 magnetization 21.3747620
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.808549 electrons x Angstroem
Tr[quadrupol] -14392.849891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019125 eV
added-field ion interaction 36.208669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75848E+00 rms(broyden)= 0.75848E+00
rms(prec ) = 0.89003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
4.5409 2.3088 1.9356 1.4837 1.4837 0.7095 0.7095 0.6978 0.6978 0.5505
0.4532 0.4532 0.3771 0.3771 0.1245 0.3133 0.2544 0.2509 0.2352 0.1885
0.1981 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.84173845
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399890.62675066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.34805923
PAW double counting = 61846.60966477 -60224.45221213
entropy T*S EENTRO = -0.02453084
eigenvalues EBANDS = -2591.50620709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.63975844 eV
energy without entropy = -408.61522760 energy(sigma->0) = -408.63158149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12741
total energy-change (2. order) : 0.4505493E+00 (-0.2554886E-02)
number of electron 674.0000009 magnetization 30.0691861
augmentation part 200.1378144 magnetization 23.1692578
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.858778 electrons x Angstroem
Tr[quadrupol] -14392.379237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021575 eV
added-field ion interaction 38.458021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74147E+00 rms(broyden)= 0.74147E+00
rms(prec ) = 0.86355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
4.6024 3.7970 2.3014 1.4658 1.4658 0.7273 0.7273 0.6654 0.6654 0.7041
0.7041 0.5560 0.3751 0.3751 0.1245 0.3240 0.2836 0.2527 0.2504 0.2344
0.1885 0.1990 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.08864036
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399884.53616883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.75228957
PAW double counting = 61860.76804789 -60238.65900657
entropy T*S EENTRO = -0.02767925
eigenvalues EBANDS = -2599.74581217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.18920916 eV
energy without entropy = -408.16152991 energy(sigma->0) = -408.17998274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15359
total energy-change (2. order) : 0.4314104E+00 (-0.7432092E-02)
number of electron 674.0000009 magnetization 36.3339693
augmentation part 200.1700849 magnetization 28.0319433
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.930634 electrons x Angstroem
Tr[quadrupol] -14391.459724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025337 eV
added-field ion interaction 41.675924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73964E+00 rms(broyden)= 0.73964E+00
rms(prec ) = 0.85862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0155
6.3619 4.7371 2.3221 1.4294 1.4294 0.8334 0.8334 0.7153 0.7153 0.7076
0.7076 0.5538 0.3746 0.3746 0.1245 0.3179 0.3179 0.2728 0.2533 0.2347
0.2011 0.1885 0.1943 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.30278220
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399873.28635950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30249022
PAW double counting = 61881.44509851 -60259.35991806
entropy T*S EENTRO = -0.02487138
eigenvalues EBANDS = -2614.30750055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.75779872 eV
energy without entropy = -407.73292734 energy(sigma->0) = -407.74950826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17276
total energy-change (2. order) : 0.9528247E+00 (-0.3027101E-01)
number of electron 674.0000009 magnetization 30.0210924
augmentation part 200.1806491 magnetization 19.6116688
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.093058 electrons x Angstroem
Tr[quadrupol] -14389.231444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034953 eV
added-field ion interaction 48.949647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80181E+00 rms(broyden)= 0.80179E+00
rms(prec ) = 0.88659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
5.5342 2.2290 1.8454 1.8454 1.4167 1.4167 0.8384 0.8384 0.7152 0.7152
0.6974 0.6974 0.6040 0.3748 0.3748 0.3599 0.1245 0.3077 0.2570 0.2535
0.2347 0.1992 0.1883 0.1883 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.56688946
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399845.90298534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.82147513
PAW double counting = 61916.79595719 -60294.61796019
entropy T*S EENTRO = -0.00124657
eigenvalues EBANDS = -2649.63758350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.80497399 eV
energy without entropy = -406.80372742 energy(sigma->0) = -406.80455847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16509
total energy-change (2. order) :-0.2453656E+01 (-0.2864345E-01)
number of electron 674.0000009 magnetization 19.9716809
augmentation part 200.1418694 magnetization 11.2671215
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.906511 electrons x Angstroem
Tr[quadrupol] -14391.870390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024041 eV
added-field ion interaction 40.595646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63417E+00 rms(broyden)= 0.63417E+00
rms(prec ) = 0.71097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
8.3848 2.2206 2.2206 2.1589 1.4387 1.4387 0.9783 0.9783 0.7120 0.7120
0.6703 0.6703 0.5614 0.5614 0.3748 0.3748 0.3582 0.1245 0.3052 0.2530
0.2530 0.2348 0.1989 0.1885 0.1699 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.22379999
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399881.32509692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.10058306
PAW double counting = 61862.95807649 -60240.70408544
entropy T*S EENTRO = -0.01590145
eigenvalues EBANDS = -2605.66648591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25863035 eV
energy without entropy = -409.24272890 energy(sigma->0) = -409.25332986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17772
total energy-change (2. order) :-0.3375487E+01 (-0.1283996E+00)
number of electron 674.0000009 magnetization 11.2849075
augmentation part 200.0149131 magnetization 7.0661241
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.581635 electrons x Angstroem
Tr[quadrupol] -14397.795049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009897 eV
added-field ion interaction 45.136058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60465E+00 rms(broyden)= 0.60461E+00
rms(prec ) = 0.61164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
10.6779 2.5012 2.5012 2.1145 1.4959 1.4959 1.0641 1.0641 0.7116 0.7116
0.6857 0.6857 0.5659 0.5659 0.3749 0.3749 0.3692 0.1245 0.3144 0.2788
0.2554 0.2471 0.2353 0.1990 0.1885 0.1699 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.77835600
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399949.04300585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.91848216
PAW double counting = 61765.83444119 -60143.31072074
entropy T*S EENTRO = -0.02065422
eigenvalues EBANDS = -2542.96149619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63411782 eV
energy without entropy = -412.61346360 energy(sigma->0) = -412.62723308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17338
total energy-change (2. order) :-0.2053684E+01 (-0.4181999E-01)
number of electron 674.0000009 magnetization 5.7993641
augmentation part 199.9539498 magnetization 4.0295848
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.153511 electrons x Angstroem
Tr[quadrupol] -14401.192528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000689 eV
added-field ion interaction 6.416538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45554E+00 rms(broyden)= 0.45553E+00
rms(prec ) = 0.46329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1725
13.0217 2.4462 2.4462 2.1189 1.5421 1.5421 1.0727 1.0727 0.7114 0.7114
0.6671 0.6671 0.5805 0.5805 0.3749 0.3749 0.3818 0.1245 0.3078 0.3030
0.3030 0.2530 0.2530 0.2345 0.1989 0.1885 0.1701 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06804391
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400007.27146606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84612443
PAW double counting = 61721.49030218 -60099.00159355
entropy T*S EENTRO = 0.01273609
eigenvalues EBANDS = -2446.00242859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68780175 eV
energy without entropy = -414.70053785 energy(sigma->0) = -414.69204712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16248
total energy-change (2. order) :-0.1014481E+01 (-0.1663065E-01)
number of electron 674.0000008 magnetization 4.2183742
augmentation part 199.9518427 magnetization 3.2434106
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.011754 electrons x Angstroem
Tr[quadrupol] -14403.922050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.806935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35674E+00 rms(broyden)= 0.35673E+00
rms(prec ) = 0.38866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
13.6384 2.4020 2.4020 2.1079 1.5651 1.5651 1.0548 1.0548 0.7115 0.7115
0.6711 0.6711 0.5842 0.5842 0.3750 0.3750 0.3660 0.3287 0.3287 0.1245
0.3052 0.2549 0.2549 0.2322 0.2265 0.1989 0.1885 0.1832 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84525621
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400041.59381441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83777271
PAW double counting = 61692.52338447 -60070.09679814
entropy T*S EENTRO = 0.00930740
eigenvalues EBANDS = -2404.39787041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70228235 eV
energy without entropy = -415.71158975 energy(sigma->0) = -415.70538481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13658
total energy-change (2. order) :-0.4391241E-01 (-0.2311793E-02)
number of electron 674.0000008 magnetization 4.9239111
augmentation part 199.9577898 magnetization 4.2900560
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.060777 electrons x Angstroem
Tr[quadrupol] -14404.653576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -4.897781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34426E+00 rms(broyden)= 0.34425E+00
rms(prec ) = 0.39054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
13.7484 2.4884 2.4884 2.0098 1.6058 1.6058 0.9887 0.9887 0.7217 0.7217
0.6924 0.6924 0.6476 0.6476 0.6103 0.6103 0.3749 0.3749 0.3572 0.1245
0.3145 0.2945 0.2547 0.2489 0.2351 0.1989 0.1885 0.1701 0.1843 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.75430607
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400050.73996897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79095476
PAW double counting = 61692.17233875 -60069.84271390
entropy T*S EENTRO = 0.00857971
eigenvalues EBANDS = -2391.06017101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74619476 eV
energy without entropy = -415.75477447 energy(sigma->0) = -415.74905466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13081
total energy-change (2. order) :-0.1750469E+00 (-0.1886337E-02)
number of electron 674.0000008 magnetization 4.7309019
augmentation part 199.9699238 magnetization 3.9986969
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.054164 electrons x Angstroem
Tr[quadrupol] -14404.306012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -4.688037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29937E+00 rms(broyden)= 0.29937E+00
rms(prec ) = 0.34108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
15.9647 2.5378 2.5378 1.9737 1.9737 1.5489 1.2323 1.2323 0.8922 0.8922
0.7124 0.7124 0.6030 0.6030 0.5908 0.5908 0.3749 0.3749 0.4502 0.3650
0.1245 0.3079 0.2878 0.2541 0.2496 0.2349 0.1989 0.1885 0.1831 0.1700
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.96407178
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400042.66099810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56996224
PAW double counting = 61728.70904134 -60106.67605824
entropy T*S EENTRO = 0.00691389
eigenvalues EBANDS = -2399.00465440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92124164 eV
energy without entropy = -415.92815553 energy(sigma->0) = -415.92354627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15209
total energy-change (2. order) :-0.4412806E+00 (-0.5890638E-02)
number of electron 674.0000009 magnetization 1.7794847
augmentation part 200.0064976 magnetization 1.1177815
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.122700 electrons x Angstroem
Tr[quadrupol] -14404.167757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction -10.620031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21959E+00 rms(broyden)= 0.21959E+00
rms(prec ) = 0.23713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
19.3708 2.2504 2.2504 2.2400 2.2400 1.3669 1.3669 1.4164 0.9067 0.9067
0.7119 0.7119 0.6319 0.6319 0.5856 0.5856 0.5745 0.3749 0.3749 0.3640
0.1245 0.3316 0.3029 0.2732 0.2544 0.2484 0.2350 0.1989 0.1885 0.1831
0.1699 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.03172373
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400030.88604379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92577646
PAW double counting = 61792.08624503 -60170.70695819
entropy T*S EENTRO = 0.00514704
eigenvalues EBANDS = -2403.98889240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36252228 eV
energy without entropy = -416.36766932 energy(sigma->0) = -416.36423796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14606
total energy-change (2. order) :-0.1667577E+00 (-0.4096606E-02)
number of electron 674.0000009 magnetization 0.5937527
augmentation part 200.0553103 magnetization 0.5159955
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.214204 electrons x Angstroem
Tr[quadrupol] -14405.062996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001342 eV
added-field ion interaction -17.900842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17459E+00 rms(broyden)= 0.17459E+00
rms(prec ) = 0.19319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
21.2257 2.3759 2.3759 2.1171 2.1171 1.5051 1.4358 1.4358 0.9463 0.9463
0.7124 0.7124 0.6760 0.6760 0.5670 0.5670 0.5686 0.5041 0.3749 0.3749
0.1245 0.3499 0.3233 0.3016 0.2349 0.2576 0.2540 0.2479 0.1989 0.1885
0.1831 0.1700 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.75001083
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400033.07372089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57604652
PAW double counting = 61780.50600728 -60159.34867682
entropy T*S EENTRO = 0.00477407
eigenvalues EBANDS = -2394.11420086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52928002 eV
energy without entropy = -416.53405410 energy(sigma->0) = -416.53087138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12311
total energy-change (2. order) :-0.4891851E-01 (-0.1139216E-02)
number of electron 674.0000009 magnetization 0.5408331
augmentation part 200.0749310 magnetization 0.6975014
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.228664 electrons x Angstroem
Tr[quadrupol] -14405.318661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction -18.427055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17840E+00 rms(broyden)= 0.17840E+00
rms(prec ) = 0.20576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
21.6731 2.4703 2.4703 2.1136 2.1136 1.5510 1.4644 1.4644 0.9580 0.9580
0.7128 0.7128 0.7061 0.7061 0.5366 0.5366 0.5569 0.5569 0.3749 0.3749
0.3709 0.3709 0.1245 0.3079 0.2881 0.2350 0.2536 0.2536 0.2459 0.1989
0.1885 0.1831 0.1699 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.22361062
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400029.79441752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44993332
PAW double counting = 61772.57616632 -60151.45597610
entropy T*S EENTRO = 0.00436329
eigenvalues EBANDS = -2396.75235829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57819854 eV
energy without entropy = -416.58256182 energy(sigma->0) = -416.57965297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.6183312E-01 (-0.3832420E-03)
number of electron 674.0000009 magnetization 0.5616129
augmentation part 200.0806253 magnetization 0.7271056
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.212213 electrons x Angstroem
Tr[quadrupol] -14405.065938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001317 eV
added-field ion interaction -16.468156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16306E+00 rms(broyden)= 0.16306E+00
rms(prec ) = 0.19202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3564
21.9044 2.5446 2.5446 2.1310 2.1310 1.5522 1.4681 1.4681 0.9710 0.9710
0.7135 0.7135 0.7730 0.7730 0.5660 0.5660 0.5703 0.5703 0.5375 0.3749
0.3749 0.3604 0.1245 0.3214 0.3005 0.2708 0.2544 0.2488 0.2350 0.2304
0.1989 0.1885 0.1831 0.1699 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.18272160
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400020.49724652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33753488
PAW double counting = 61779.28699559 -60158.21521458
entropy T*S EENTRO = 0.00403852
eigenvalues EBANDS = -2407.90934099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64003166 eV
energy without entropy = -416.64407019 energy(sigma->0) = -416.64137784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.8116577E-01 (-0.3498793E-03)
number of electron 674.0000009 magnetization 0.6891777
augmentation part 200.0902201 magnetization 0.8506531
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.190771 electrons x Angstroem
Tr[quadrupol] -14404.707903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001065 eV
added-field ion interaction -14.804239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15249E+00 rms(broyden)= 0.15249E+00
rms(prec ) = 0.18087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
22.1948 2.6352 2.6352 2.1605 2.1605 1.6285 1.4476 1.4476 1.0186 1.0186
0.9359 0.9359 0.7129 0.7129 0.5991 0.5991 0.5942 0.5942 0.5740 0.3749
0.3749 0.1245 0.3508 0.3508 0.3054 0.2877 0.2533 0.2533 0.2350 0.2446
0.1989 0.1885 0.1832 0.1699 0.1678 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.84689107
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -400009.67519307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20480948
PAW double counting = 61784.35816640 -60163.32741990
entropy T*S EENTRO = 0.00377712
eigenvalues EBANDS = -2420.30270837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72119743 eV
energy without entropy = -416.72497455 energy(sigma->0) = -416.72245647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12170
total energy-change (2. order) :-0.1288438E+00 (-0.8573715E-03)
number of electron 674.0000009 magnetization 0.8144146
augmentation part 200.1095327 magnetization 0.9407398
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.149372 electrons x Angstroem
Tr[quadrupol] -14403.904983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000653 eV
added-field ion interaction -10.700219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11546E+00 rms(broyden)= 0.11546E+00
rms(prec ) = 0.13473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
22.3011 2.6146 2.6146 2.1714 2.1714 1.9170 1.4630 1.4630 1.0872 1.0872
0.9330 0.9330 0.7125 0.7125 0.6003 0.6003 0.5840 0.5840 0.5727 0.3749
0.3749 0.4347 0.1245 0.3460 0.3460 0.3051 0.2830 0.2543 0.2349 0.2497
0.2435 0.1989 0.1885 0.1831 0.1700 0.1677 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95132365
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399985.60068591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97128899
PAW double counting = 61790.75732114 -60169.77311274
entropy T*S EENTRO = 0.00270293
eigenvalues EBANDS = -2448.32935914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85004125 eV
energy without entropy = -416.85274417 energy(sigma->0) = -416.85094222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11678
total energy-change (2. order) :-0.1338047E+00 (-0.5625223E-03)
number of electron 674.0000009 magnetization 1.1224900
augmentation part 200.1253872 magnetization 1.1981262
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.099706 electrons x Angstroem
Tr[quadrupol] -14403.109785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -6.844903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89375E-01 rms(broyden)= 0.89374E-01
rms(prec ) = 0.10334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
22.3038 2.6032 2.4820 2.4820 2.1737 2.1737 1.5270 1.5270 1.0934 1.0934
0.9375 0.9375 0.7124 0.7124 0.6014 0.6014 0.6254 0.6254 0.6069 0.6069
0.3749 0.3749 0.3725 0.3725 0.1245 0.3103 0.2994 0.2768 0.2538 0.2507
0.2350 0.2417 0.1989 0.1885 0.1831 0.1699 0.1677 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80700093
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399963.80731680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75754867
PAW double counting = 61791.54752769 -60170.56264227
entropy T*S EENTRO = 0.00233960
eigenvalues EBANDS = -2473.89878363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98384597 eV
energy without entropy = -416.98618557 energy(sigma->0) = -416.98462584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12404
total energy-change (2. order) :-0.1967996E+00 (-0.9226350E-03)
number of electron 674.0000009 magnetization 1.2959570
augmentation part 200.1470834 magnetization 1.2526959
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.012571 electrons x Angstroem
Tr[quadrupol] -14401.810778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.788018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62000E-01 rms(broyden)= 0.61998E-01
rms(prec ) = 0.68972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
22.3051 2.6644 2.6080 2.6080 2.1756 2.1756 1.5903 1.5903 1.1150 1.1150
0.9048 0.9048 0.7127 0.7127 0.7398 0.7398 0.6076 0.6076 0.6211 0.6211
0.5097 0.3749 0.3749 0.1245 0.3489 0.3410 0.3090 0.2979 0.2750 0.2541
0.2499 0.2349 0.2413 0.1989 0.1885 0.1831 0.1699 0.1676 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86417243
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399932.13416518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47185166
PAW double counting = 61791.57709321 -60170.57990709
entropy T*S EENTRO = 0.00190628
eigenvalues EBANDS = -2511.55207671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18064557 eV
energy without entropy = -417.18255185 energy(sigma->0) = -417.18128100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12003
total energy-change (2. order) :-0.1257386E+00 (-0.6599470E-03)
number of electron 674.0000009 magnetization 1.1229932
augmentation part 200.1661494 magnetization 0.9874840
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.066383 electrons x Angstroem
Tr[quadrupol] -14400.596249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 3.566969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49886E-01 rms(broyden)= 0.49883E-01
rms(prec ) = 0.52318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
22.3569 2.9403 2.9403 2.1815 2.1815 2.2751 1.7443 1.7443 1.2782 1.2782
0.8990 0.8990 0.8560 0.8560 0.7127 0.7127 0.6017 0.6017 0.6147 0.6147
0.5616 0.3749 0.3749 0.3660 0.3660 0.1245 0.3328 0.3051 0.2878 0.2661
0.2541 0.2499 0.2349 0.2409 0.1989 0.1885 0.1831 0.1699 0.1676 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.21903529
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399905.10095493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27890449
PAW double counting = 61792.37539013 -60171.38901326
entropy T*S EENTRO = 0.00183088
eigenvalues EBANDS = -2542.86205664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30638421 eV
energy without entropy = -417.30821508 energy(sigma->0) = -417.30699450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12262
total energy-change (2. order) :-0.6329855E-01 (-0.8292747E-03)
number of electron 674.0000009 magnetization 0.9346126
augmentation part 200.1894089 magnetization 0.7678634
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.154961 electrons x Angstroem
Tr[quadrupol] -14399.019386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction 4.627788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43169E-01 rms(broyden)= 0.43165E-01
rms(prec ) = 0.44393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
22.3420 5.0777 2.1795 2.1795 2.2552 2.2552 2.1874 1.5232 1.3630 1.3630
1.2394 0.8564 0.8564 0.7126 0.7126 0.8582 0.6012 0.6012 0.6332 0.6332
0.5624 0.5624 0.3749 0.3749 0.1245 0.3607 0.3607 0.3170 0.3026 0.2856
0.2598 0.2539 0.2499 0.2349 0.2405 0.1989 0.1885 0.1831 0.1699 0.1676
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.27928036
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399873.43083482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13651578
PAW double counting = 61797.18880376 -60176.27447865
entropy T*S EENTRO = 0.00193766
eigenvalues EBANDS = -2575.44138667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36968275 eV
energy without entropy = -417.37162041 energy(sigma->0) = -417.37032864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12282
total energy-change (2. order) :-0.2525456E-01 (-0.8451760E-03)
number of electron 674.0000009 magnetization 0.7701444
augmentation part 200.2051669 magnetization 0.5920613
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.210007 electrons x Angstroem
Tr[quadrupol] -14398.043924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001290 eV
added-field ion interaction 15.043791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59560E-01 rms(broyden)= 0.59558E-01
rms(prec ) = 0.68132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
22.3542 7.2332 2.4929 2.4929 2.1797 2.1797 2.1136 1.4180 1.4180 1.3061
1.3061 0.8706 0.8706 0.7126 0.7126 0.8306 0.5996 0.5996 0.6354 0.6354
0.6250 0.6250 0.3749 0.3749 0.3888 0.1245 0.3551 0.3306 0.3072 0.2964
0.2732 0.2533 0.2533 0.2349 0.2467 0.2400 0.1989 0.1885 0.1831 0.1699
0.1676 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.69469566
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399843.63083567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04420722
PAW double counting = 61805.03108464 -60184.19231992
entropy T*S EENTRO = 0.00176413
eigenvalues EBANDS = -2615.51401322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39493732 eV
energy without entropy = -417.39670145 energy(sigma->0) = -417.39552536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11531
total energy-change (2. order) :-0.7182881E-01 (-0.4911036E-03)
number of electron 674.0000009 magnetization 0.5539078
augmentation part 200.2111198 magnetization 0.3898616
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.263046 electrons x Angstroem
Tr[quadrupol] -14396.969407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002024 eV
added-field ion interaction 11.779805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41522E-01 rms(broyden)= 0.41520E-01
rms(prec ) = 0.43865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
22.4787 8.0189 2.4504 2.4504 2.4476 2.1813 2.1813 1.4599 1.4599 1.2509
1.2509 0.8864 0.8864 0.8995 0.8995 0.7127 0.7127 0.6000 0.6000 0.6096
0.6096 0.5908 0.5425 0.3749 0.3749 0.1245 0.3649 0.3649 0.3262 0.3040
0.2899 0.2710 0.2543 0.2505 0.2349 0.2431 0.2391 0.1989 0.1885 0.1831
0.1699 0.1676 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.42997575
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399826.74345467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94167403
PAW double counting = 61811.74817714 -60190.95162483
entropy T*S EENTRO = 0.00158766
eigenvalues EBANDS = -2629.06358104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46676613 eV
energy without entropy = -417.46835379 energy(sigma->0) = -417.46729535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.7477925E-01 (-0.2510758E-03)
number of electron 674.0000009 magnetization 0.2450584
augmentation part 200.2067721 magnetization 0.1326295
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.260655 electrons x Angstroem
Tr[quadrupol] -14396.652041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001988 eV
added-field ion interaction 7.784253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34058E-01 rms(broyden)= 0.34057E-01
rms(prec ) = 0.36503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
22.6382 8.5725 2.5579 2.4659 2.4659 2.1803 2.1803 1.4504 1.4504 1.3665
1.3665 1.0005 1.0005 0.8826 0.8826 0.7127 0.7127 0.6010 0.6010 0.6181
0.6181 0.5903 0.5903 0.4788 0.3749 0.3749 0.1245 0.3595 0.3595 0.3263
0.3042 0.2889 0.2696 0.2539 0.2509 0.2349 0.2426 0.2389 0.1989 0.1885
0.1831 0.1699 0.1676 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.43446006
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399824.47679545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87089147
PAW double counting = 61816.23412867 -60195.46820926
entropy T*S EENTRO = 0.00145805
eigenvalues EBANDS = -2627.30795875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54154538 eV
energy without entropy = -417.54300343 energy(sigma->0) = -417.54203139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11465
total energy-change (2. order) :-0.4849282E-01 (-0.2667938E-03)
number of electron 674.0000009 magnetization -0.0508635
augmentation part 200.1996406 magnetization -0.0930227
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.236133 electrons x Angstroem
Tr[quadrupol] -14396.604794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001631 eV
added-field ion interaction 5.642864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29476E-01 rms(broyden)= 0.29475E-01
rms(prec ) = 0.34086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
23.2847 7.3236 2.9472 2.1441 2.1441 2.0307 1.9387 1.9387 1.2237 1.2237
0.8912 0.8912 0.7673 0.7673 0.5937 0.5937 0.6766 0.5786 0.5786 0.5287
0.4722 0.3804 0.3693 0.1406 0.3333 0.3213 0.1677 0.1681 0.1701 0.1827
0.1943 0.2061 0.3009 0.2905 0.2690 0.2630 0.2334 0.2399 0.2442 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.29342809
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399826.12288651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83853928
PAW double counting = 61817.02188838 -60196.26129048
entropy T*S EENTRO = 0.00118664
eigenvalues EBANDS = -2623.53138343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59003819 eV
energy without entropy = -417.59122483 energy(sigma->0) = -417.59043374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11909
total energy-change (2. order) : 0.1363770E-02 (-0.3051280E-03)
number of electron 674.0000009 magnetization 0.1017034
augmentation part 200.1815938 magnetization 0.1312094
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.190150 electrons x Angstroem
Tr[quadrupol] -14397.032161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001058 eV
added-field ion interaction 4.544006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15594E-01 rms(broyden)= 0.15591E-01
rms(prec ) = 0.16671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
23.0323 8.2607 2.9741 2.1669 2.1669 2.0784 2.0784 1.9376 1.2376 1.2376
0.8923 0.8923 0.7793 0.7793 0.6013 0.6013 0.6744 0.5972 0.5972 0.5928
0.4456 0.4456 0.3710 0.3591 0.3345 0.1487 0.1701 0.1678 0.1678 0.1826
0.1950 0.2098 0.3049 0.2999 0.2857 0.2699 0.2308 0.2498 0.2498 0.2504
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.19514318
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399837.68391673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89268544
PAW double counting = 61808.41240012 -60187.55855030
entropy T*S EENTRO = 0.00161071
eigenvalues EBANDS = -2611.01852667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58867442 eV
energy without entropy = -417.59028513 energy(sigma->0) = -417.58921133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10699
total energy-change (2. order) :-0.3129909E-01 (-0.6730657E-04)
number of electron 674.0000009 magnetization 0.1941737
augmentation part 200.1771441 magnetization 0.1886731
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.191900 electrons x Angstroem
Tr[quadrupol] -14396.914845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001077 eV
added-field ion interaction 4.585835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99782E-02 rms(broyden)= 0.99777E-02
rms(prec ) = 0.10872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
22.7597 9.3593 2.9902 2.1812 2.1812 2.2022 2.2022 1.8100 1.3180 1.3180
1.0365 0.8946 0.8946 0.8207 0.6122 0.6122 0.6912 0.6912 0.6031 0.6031
0.4546 0.4546 0.3993 0.3610 0.3610 0.1551 0.1701 0.1678 0.1678 0.1825
0.1955 0.3151 0.3050 0.2147 0.2893 0.2765 0.2289 0.2476 0.2476 0.2407
0.2501 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23695302
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399836.65454549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86942207
PAW double counting = 61808.72803217 -60187.85196202
entropy T*S EENTRO = 0.00150321
eigenvalues EBANDS = -2612.11985630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61997351 eV
energy without entropy = -417.62147672 energy(sigma->0) = -417.62047458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11018
total energy-change (2. order) :-0.3381751E-01 (-0.6903629E-04)
number of electron 674.0000009 magnetization 0.1192242
augmentation part 200.1715354 magnetization 0.0876530
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.187341 electrons x Angstroem
Tr[quadrupol] -14397.284085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001027 eV
added-field ion interaction 12.302211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10411E-01 rms(broyden)= 0.10411E-01
rms(prec ) = 0.11387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
22.8528 9.8383 2.9910 2.1705 2.1705 2.1953 2.1953 1.8115 1.3962 1.3962
0.8965 0.8965 1.0142 0.9029 0.6224 0.6224 0.7084 0.7084 0.5937 0.5937
0.5294 0.5294 0.4114 0.3744 0.3744 0.3420 0.1449 0.3180 0.1701 0.1681
0.1677 0.1827 0.1947 0.2055 0.2997 0.2897 0.2719 0.2719 0.2323 0.2507
0.2489 0.2437 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.95337973
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399838.08398627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84445793
PAW double counting = 61808.13919040 -60187.24260773
entropy T*S EENTRO = 0.00152743
eigenvalues EBANDS = -2618.43623234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65379102 eV
energy without entropy = -417.65531845 energy(sigma->0) = -417.65430016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.2516190E-01 (-0.2192233E-04)
number of electron 674.0000009 magnetization 0.0291168
augmentation part 200.1729493 magnetization 0.0091521
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.176888 electrons x Angstroem
Tr[quadrupol] -14397.150373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000915 eV
added-field ion interaction 8.449223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77115E-02 rms(broyden)= 0.77110E-02
rms(prec ) = 0.97378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
22.9162 10.6447 2.9483 2.1702 2.1702 2.3254 2.3254 1.8040 1.4990 1.4990
1.1086 1.1086 0.8909 0.8909 0.6112 0.6112 0.7057 0.7057 0.6553 0.6217
0.6217 0.4624 0.4624 0.4131 0.3695 0.3695 0.1475 0.3313 0.1702 0.1681
0.1676 0.1827 0.1948 0.2066 0.3131 0.3003 0.2892 0.2704 0.2704 0.2311
0.2504 0.2438 0.2438 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.10050221
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399838.61944528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81650162
PAW double counting = 61807.00037235 -60186.10887542
entropy T*S EENTRO = 0.00150705
eigenvalues EBANDS = -2614.03999530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67895292 eV
energy without entropy = -417.68045998 energy(sigma->0) = -417.67945527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.3682506E-01 (-0.3636023E-04)
number of electron 674.0000009 magnetization 0.0422193
augmentation part 200.1759622 magnetization 0.0382567
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.162757 electrons x Angstroem
Tr[quadrupol] -14397.381288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000775 eV
added-field ion interaction 12.144654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11954E-01 rms(broyden)= 0.11954E-01
rms(prec ) = 0.17418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
17.7722 8.3413 2.4097 2.4097 2.7205 2.1516 2.1516 1.7015 1.3813 1.3813
0.6909 0.6909 0.7448 0.5745 0.5745 0.6893 0.6404 0.6404 0.5558 0.5558
0.4416 0.4416 0.3840 0.3594 0.3272 0.1470 0.1701 0.1676 0.1676 0.1831
0.2104 0.1986 0.3055 0.2957 0.2863 0.2778 0.2519 0.2473 0.2412 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.79607370
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399838.93435890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77433331
PAW double counting = 61804.75109774 -60183.86160535
entropy T*S EENTRO = 0.00154638
eigenvalues EBANDS = -2617.41334470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71577798 eV
energy without entropy = -417.71732436 energy(sigma->0) = -417.71629344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9561
total energy-change (2. order) :-0.9061310E-02 (-0.1027982E-04)
number of electron 674.0000009 magnetization 0.0407873
augmentation part 200.1761050 magnetization 0.0351257
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.156301 electrons x Angstroem
Tr[quadrupol] -14397.510466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000715 eV
added-field ion interaction 13.528266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80687E-02 rms(broyden)= 0.80685E-02
rms(prec ) = 0.11718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
17.8377 8.6735 2.3862 2.3862 2.6246 2.2631 2.2631 1.9351 1.4496 1.4496
0.7050 0.7050 0.7471 0.5643 0.5643 0.6834 0.6834 0.6449 0.5338 0.5338
0.5252 0.5252 0.3822 0.3822 0.3581 0.1456 0.3264 0.1701 0.1675 0.1675
0.1831 0.2102 0.1988 0.3047 0.2953 0.2853 0.2723 0.2507 0.2411 0.2446
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.17974646
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399840.03714787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76822344
PAW double counting = 61804.38585402 -60183.49539625
entropy T*S EENTRO = 0.00159459
eigenvalues EBANDS = -2617.69819353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72483929 eV
energy without entropy = -417.72643388 energy(sigma->0) = -417.72537082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8790
total energy-change (2. order) :-0.5872491E-02 (-0.6406995E-05)
number of electron 674.0000009 magnetization -0.0111799
augmentation part 200.1750211 magnetization -0.0165593
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.149863 electrons x Angstroem
Tr[quadrupol] -14397.608086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000657 eV
added-field ion interaction 13.865327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45425E-02 rms(broyden)= 0.45422E-02
rms(prec ) = 0.60207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
17.9034 9.1667 2.3746 2.3746 2.5329 2.5329 2.4662 2.0138 1.4629 1.4629
0.7027 0.7027 0.6149 0.6149 0.7572 0.7572 0.7375 0.5947 0.5947 0.5884
0.5434 0.4995 0.4107 0.3887 0.1296 0.3638 0.3423 0.1700 0.1674 0.1674
0.1830 0.2102 0.1989 0.3126 0.2994 0.2863 0.2759 0.2721 0.2500 0.2455
0.2409 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.51686499
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399841.51192186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76544790
PAW double counting = 61804.47123719 -60183.58150119
entropy T*S EENTRO = 0.00160639
eigenvalues EBANDS = -2616.56292504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73071179 eV
energy without entropy = -417.73231817 energy(sigma->0) = -417.73124725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8719
total energy-change (2. order) :-0.3325872E-02 (-0.6120916E-05)
number of electron 674.0000009 magnetization -0.0227957
augmentation part 200.1749972 magnetization -0.0193896
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.142502 electrons x Angstroem
Tr[quadrupol] -14397.685935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000594 eV
added-field ion interaction 13.609457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26076E-02 rms(broyden)= 0.26072E-02
rms(prec ) = 0.31932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
17.9001 9.5329 2.3680 2.3680 2.7052 2.7052 2.3612 2.0522 1.4904 1.4904
0.9155 0.6559 0.6559 0.6580 0.6580 0.7510 0.7400 0.6608 0.6608 0.5958
0.5316 0.5316 0.4296 0.4076 0.1219 0.3854 0.3618 0.3285 0.1701 0.1676
0.1676 0.1830 0.1986 0.2095 0.3085 0.2998 0.2843 0.2745 0.2642 0.2408
0.2431 0.2454 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.26105781
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399843.03950202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76423924
PAW double counting = 61804.10154613 -60183.21593466
entropy T*S EENTRO = 0.00159771
eigenvalues EBANDS = -2614.77752171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73403766 eV
energy without entropy = -417.73563537 energy(sigma->0) = -417.73457023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7911
total energy-change (2. order) :-0.1543914E-02 (-0.3477067E-05)
number of electron 674.0000009 magnetization -0.0038735
augmentation part 200.1748022 magnetization 0.0018829
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.137333 electrons x Angstroem
Tr[quadrupol] -14397.728313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000552 eV
added-field ion interaction 13.115830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20737E-02 rms(broyden)= 0.20734E-02
rms(prec ) = 0.23189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
17.8819 9.9848 2.3387 2.3387 2.8379 2.8379 2.3109 2.0625 1.5411 1.5411
1.1602 0.8470 0.6868 0.6868 0.6338 0.6338 0.7463 0.6544 0.6544 0.6153
0.5701 0.5701 0.4304 0.4162 0.1290 0.3998 0.3641 0.3530 0.1699 0.1675
0.1675 0.1830 0.1986 0.2098 0.3213 0.3022 0.2965 0.2841 0.2738 0.2558
0.2411 0.2426 0.2455 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.76747320
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399844.27143003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76536510
PAW double counting = 61804.00840312 -60183.12491748
entropy T*S EENTRO = 0.00163814
eigenvalues EBANDS = -2613.05259346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73558157 eV
energy without entropy = -417.73721972 energy(sigma->0) = -417.73612762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7466
total energy-change (2. order) :-0.9506205E-03 (-0.2561094E-05)
number of electron 674.0000009 magnetization 0.0082789
augmentation part 200.1742122 magnetization 0.0102030
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.134227 electrons x Angstroem
Tr[quadrupol] -14397.756549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000527 eV
added-field ion interaction 12.819218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12202E-02 rms(broyden)= 0.12199E-02
rms(prec ) = 0.13604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
14.3403 8.4980 2.7527 2.7527 1.9072 1.9072 2.2156 1.7486 1.3714 1.3714
0.8468 0.6785 0.6785 0.6860 0.6860 0.6850 0.6482 0.6482 0.5259 0.5259
0.1049 0.4140 0.4003 0.3804 0.3568 0.1829 0.1679 0.1679 0.1696 0.2090
0.3269 0.3136 0.2900 0.2845 0.2718 0.2520 0.2486 0.2439 0.2408 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.47088564
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399845.19025977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76747768
PAW double counting = 61804.18120271 -60183.29752382
entropy T*S EENTRO = 0.00162654
eigenvalues EBANDS = -2611.84042100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73653219 eV
energy without entropy = -417.73815873 energy(sigma->0) = -417.73707437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) :-0.5634350E-03 (-0.1338905E-05)
number of electron 674.0000009 magnetization -0.0070556
augmentation part 200.1738270 magnetization -0.0082869
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.132191 electrons x Angstroem
Tr[quadrupol] -14397.753913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction 12.230301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95373E-03 rms(broyden)= 0.95343E-03
rms(prec ) = 0.10583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
14.6548 8.4286 3.3783 2.5487 1.9621 1.9621 2.2400 1.9606 1.3048 1.3048
0.6824 0.6824 0.8302 0.6717 0.6717 0.7250 0.7250 0.6145 0.5941 0.5941
0.4366 0.4366 0.1072 0.3797 0.3777 0.3560 0.1829 0.1679 0.1679 0.1696
0.2087 0.3248 0.3100 0.2911 0.2713 0.2747 0.2521 0.2401 0.2413 0.2444
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.88198523
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399845.78950361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76904332
PAW double counting = 61804.29764098 -60183.41338806
entropy T*S EENTRO = 0.00161388
eigenvalues EBANDS = -2610.65496721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73709563 eV
energy without entropy = -417.73870951 energy(sigma->0) = -417.73763359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6481
total energy-change (2. order) :-0.3066117E-03 (-0.6180691E-06)
number of electron 674.0000009 magnetization 0.0006141
augmentation part 200.1740723 magnetization 0.0022742
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.129853 electrons x Angstroem
Tr[quadrupol] -14397.751919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction 11.626567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10172E-02 rms(broyden)= 0.10170E-02
rms(prec ) = 0.13783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
14.6102 8.5824 3.5234 2.5456 1.9363 1.9363 2.2302 2.0165 1.4114 1.4114
1.0470 0.6881 0.6881 0.7891 0.6817 0.6817 0.7152 0.6418 0.6418 0.5304
0.5304 0.1071 0.4310 0.3828 0.3828 0.1829 0.1678 0.1682 0.1694 0.3562
0.2089 0.3414 0.3230 0.3057 0.2925 0.2697 0.2736 0.2529 0.2401 0.2412
0.2434 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.27826850
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399846.22397852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76904312
PAW double counting = 61804.24951334 -60183.36665349
entropy T*S EENTRO = 0.00160961
eigenvalues EBANDS = -2609.61568462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73740224 eV
energy without entropy = -417.73901185 energy(sigma->0) = -417.73793877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5369
total energy-change (2. order) :-0.2601927E-03 (-0.4942582E-06)
number of electron 674.0000009 magnetization 0.0005554
augmentation part 200.1739237 magnetization 0.0004084
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.128557 electrons x Angstroem
Tr[quadrupol] -14397.707176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction 10.359827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67091E-03 rms(broyden)= 0.67057E-03
rms(prec ) = 0.94186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
14.6245 8.7736 3.8270 1.9509 1.9509 2.4975 2.2343 2.1069 1.5442 1.3920
1.3920 0.6811 0.6811 0.7842 0.7736 0.6579 0.6579 0.6695 0.6695 0.5740
0.5740 0.1035 0.4327 0.4327 0.3874 0.3597 0.3543 0.1691 0.1678 0.1682
0.1829 0.2033 0.3247 0.3080 0.2911 0.2832 0.2737 0.2665 0.2546 0.2401
0.2410 0.2425 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.01153836
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399846.59799024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76982116
PAW double counting = 61804.30400755 -60183.42048419
entropy T*S EENTRO = 0.00161846
eigenvalues EBANDS = -2607.97665336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73766243 eV
energy without entropy = -417.73928089 energy(sigma->0) = -417.73820192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4939
total energy-change (2. order) :-0.1754861E-03 (-0.3934581E-06)
number of electron 674.0000009 magnetization 0.0043665
augmentation part 200.1740138 magnetization 0.0040742
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.127481 electrons x Angstroem
Tr[quadrupol] -14397.662993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction 9.132045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28989E-03 rms(broyden)= 0.28907E-03
rms(prec ) = 0.35901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
14.6927 9.4682 3.8440 1.9323 1.9323 2.4520 2.4520 2.2285 1.9198 1.3269
1.3269 0.6807 0.6807 0.8208 0.7804 0.7804 0.6675 0.6675 0.6595 0.6595
0.5528 0.5528 0.0914 0.4136 0.3878 0.3878 0.3600 0.3542 0.1678 0.1679
0.1696 0.1823 0.1999 0.3202 0.3057 0.2918 0.2709 0.2739 0.2642 0.2540
0.2447 0.2425 0.2399 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.78376436
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399846.90451171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77015230
PAW double counting = 61804.25960032 -60183.37585835
entropy T*S EENTRO = 0.00161633
eigenvalues EBANDS = -2606.44308100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73783792 eV
energy without entropy = -417.73945425 energy(sigma->0) = -417.73837669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4620
total energy-change (2. order) :-0.9621886E-04 (-0.2255976E-06)
number of electron 674.0000009 magnetization 0.0038877
augmentation part 200.1740749 magnetization 0.0027584
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.127066 electrons x Angstroem
Tr[quadrupol] -14397.631350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction 8.344084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31884E-03 rms(broyden)= 0.31814E-03
rms(prec ) = 0.34720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
11.8102 7.3449 3.7166 2.4044 2.2090 1.7508 1.7508 1.1156 1.1156 1.1922
1.0834 0.6556 0.6556 0.8171 0.7875 0.7875 0.7046 0.6430 0.6430 0.0732
0.5183 0.4401 0.4401 0.3788 0.3788 0.1821 0.1680 0.1671 0.3517 0.3264
0.3054 0.2187 0.2903 0.2715 0.2729 0.2508 0.2353 0.2390 0.2463 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.99580628
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399847.06174533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77033771
PAW double counting = 61804.21071991 -60183.32638956
entropy T*S EENTRO = 0.00162219
eigenvalues EBANDS = -2605.49876518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73793414 eV
energy without entropy = -417.73955633 energy(sigma->0) = -417.73847487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) :-0.3914331E-04 (-0.7680866E-07)
number of electron 674.0000009 magnetization 0.0032683
augmentation part 200.1740823 magnetization 0.0022038
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.126721 electrons x Angstroem
Tr[quadrupol] -14397.618852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction 7.943389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24406E-03 rms(broyden)= 0.24316E-03
rms(prec ) = 0.28689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
11.8089 7.4585 3.7903 2.5174 2.1992 1.7689 1.7689 1.1245 1.1245 1.2917
1.1805 0.8912 0.8272 0.8272 0.6523 0.6523 0.7166 0.7166 0.6304 0.0736
0.5074 0.4592 0.4592 0.4293 0.3764 0.3764 0.1821 0.1670 0.1680 0.3481
0.3221 0.2160 0.3042 0.2898 0.2709 0.2729 0.2320 0.2509 0.2390 0.2462
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.59511440
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399847.20436451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77046304
PAW double counting = 61804.17749009 -60183.29305768
entropy T*S EENTRO = 0.00161780
eigenvalues EBANDS = -2604.95571624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73797328 eV
energy without entropy = -417.73959108 energy(sigma->0) = -417.73851254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3305
total energy-change (2. order) :-0.2995658E-04 (-0.5860118E-07)
number of electron 674.0000009 magnetization 0.0013300
augmentation part 200.1740857 magnetization 0.0004727
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.126348 electrons x Angstroem
Tr[quadrupol] -14397.625201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction 7.919970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21591E-03 rms(broyden)= 0.21490E-03
rms(prec ) = 0.25051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
11.8846 7.3603 3.9324 2.5427 2.2762 1.7771 1.7771 1.4614 1.1306 1.1306
1.1901 0.9277 0.8765 0.6527 0.6527 0.7667 0.7667 0.7176 0.6700 0.5708
0.0708 0.4822 0.4504 0.4504 0.3768 0.3768 0.1680 0.1670 0.1818 0.3484
0.3306 0.2074 0.3038 0.2905 0.2905 0.2350 0.2370 0.2450 0.2450 0.2432
0.2702 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.57169808
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399847.33554262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77057444
PAW double counting = 61804.14965589 -60183.26514570
entropy T*S EENTRO = 0.00162113
eigenvalues EBANDS = -2604.80134430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73800324 eV
energy without entropy = -417.73962437 energy(sigma->0) = -417.73854361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3127
total energy-change (2. order) :-0.1626254E-04 (-0.4353584E-07)
number of electron 674.0000009 magnetization 0.0003661
augmentation part 200.1741005 magnetization -0.0000243
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.126052 electrons x Angstroem
Tr[quadrupol] -14397.629714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction 7.901459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14921E-03 rms(broyden)= 0.14775E-03
rms(prec ) = 0.18097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
11.9322 7.3219 4.1515 3.0293 2.2177 2.0529 1.7380 1.6462 1.1206 1.1206
1.2078 0.9641 0.9641 0.6537 0.6537 0.7779 0.7779 0.7139 0.7139 0.6393
0.5614 0.0694 0.4564 0.4564 0.4260 0.3859 0.3604 0.1679 0.1670 0.1798
0.1857 0.3453 0.3164 0.3038 0.2203 0.2894 0.2746 0.2712 0.2682 0.2367
0.2433 0.2433 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.55318920
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399847.42586225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77062774
PAW double counting = 61804.11898289 -60183.23448284
entropy T*S EENTRO = 0.00161830
eigenvalues EBANDS = -2604.69257237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73801950 eV
energy without entropy = -417.73963779 energy(sigma->0) = -417.73855893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3221
total energy-change (2. order) :-0.1127727E-04 (-0.4906342E-07)
number of electron 674.0000009 magnetization 0.0005381
augmentation part 200.1741124 magnetization 0.0003511
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.125840 electrons x Angstroem
Tr[quadrupol] -14397.633703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction 7.888177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10146E-03 rms(broyden)= 0.99297E-04
rms(prec ) = 0.11740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
12.0381 7.3554 4.2022 3.3381 2.4324 1.9973 1.7188 1.7188 1.1454 1.1454
1.2101 1.2101 0.8928 0.8165 0.8165 0.6606 0.6606 0.7338 0.7338 0.6446
0.5710 0.0745 0.4575 0.4575 0.4294 0.1679 0.1670 0.1765 0.1827 0.3828
0.3828 0.3660 0.3461 0.2181 0.3166 0.3027 0.2874 0.2367 0.2432 0.2432
0.2446 0.2659 0.2720 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.53990878
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399847.50550937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77067662
PAW double counting = 61804.09364350 -60183.20908902
entropy T*S EENTRO = 0.00162124
eigenvalues EBANDS = -2604.59976237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73803078 eV
energy without entropy = -417.73965202 energy(sigma->0) = -417.73857119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2836
total energy-change (2. order) :-0.3002591E-05 (-0.2567801E-07)
number of electron 674.0000009 magnetization 0.0005381
augmentation part 200.1741124 magnetization 0.0003511
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.125750 electrons x Angstroem
Tr[quadrupol] -14397.635219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction 7.882530 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.53426280
Ewald energy TEWEN = 349995.21984652
-Hartree energ DENC = -399847.54093926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77073436
PAW double counting = 61804.09277167 -60183.20820845
entropy T*S EENTRO = 0.00161995
eigenvalues EBANDS = -2604.55875468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73803378 eV
energy without entropy = -417.73965373 energy(sigma->0) = -417.73857376
--------------------------------------------------------------------------------------------------------
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 -73.9699 2 -73.9671 3 -73.9719 4 -73.9630 5 -73.9691
6 -73.9481 7 -73.9663 8 -73.9689 9 -73.9474 10 -73.9638
11 -73.9637 12 -73.9638 13 -73.9491 14 -73.9604 15 -73.9648
16 -73.9515 17 -74.4777 18 -74.4728 19 -74.4816 20 -74.4669
21 -74.4746 22 -74.4692 23 -74.4729 24 -74.4474 25 -74.4795
26 -74.4837 27 -74.4670 28 -74.4515 29 -74.4927 30 -74.4829
31 -74.4466 32 -74.4867 33 -74.4596 34 -74.4442 35 -74.4769
36 -74.4582 37 -74.4520 38 -74.4596 39 -74.4603 40 -74.4535
41 -74.4599 42 -74.4703 43 -74.4686 44 -74.4611 45 -74.4601
46 -74.4649 47 -74.4623 48 -74.4516 49 -74.0182 50 -73.9253
51 -74.2295 52 -73.9352 53 -73.9409 54 -73.9575 55 -73.9354
56 -73.9695 57 -73.9285 58 -73.9355 59 -73.9517 60 -73.9639
61 -73.9674 62 -73.9503 63 -73.9748 64 -73.9650 65 -41.1736
66 -40.9851 67 -40.0193 68 -40.6469 69 -77.7994 70 -77.1914
71 -76.0030 72 -76.0884 73 -94.3874
E-fermi : -0.2946 XC(G=0): -5.1692 alpha+bet : -5.3721
Fermi energy: -0.2945823114
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9036 1.00000
2 -22.2737 1.00000
3 -21.5465 1.00000
4 -20.4105 1.00000
5 -10.2689 1.00000
6 -9.9076 1.00000
7 -9.8838 1.00000
8 -9.5219 1.00000
9 -8.5525 1.00000
10 -8.0756 1.00000
11 -8.0709 1.00000
12 -8.0686 1.00000
13 -8.0661 1.00000
14 -8.0604 1.00000
15 -8.0593 1.00000
16 -7.5030 1.00000
17 -7.4066 1.00000
18 -7.3711 1.00000
19 -7.1439 1.00000
20 -7.1357 1.00000
21 -7.1329 1.00000
22 -7.0247 1.00000
23 -6.9943 1.00000
24 -6.9912 1.00000
25 -6.9898 1.00000
26 -6.9810 1.00000
27 -6.9795 1.00000
28 -6.9777 1.00000
29 -6.9750 1.00000
30 -6.9744 1.00000
31 -6.6761 1.00000
32 -6.5314 1.00000
33 -6.5285 1.00000
34 -6.5148 1.00000
35 -6.2430 1.00000
36 -6.2331 1.00000
37 -6.2319 1.00000
38 -6.2284 1.00000
39 -6.2261 1.00000
40 -6.2250 1.00000
41 -6.2231 1.00000
42 -6.2204 1.00000
43 -6.2190 1.00000
44 -6.2178 1.00000
45 -6.2160 1.00000
46 -6.2149 1.00000
47 -6.2141 1.00000
48 -6.2129 1.00000
49 -6.2101 1.00000
50 -6.1604 1.00000
51 -6.1462 1.00000
52 -6.1328 1.00000
53 -6.1290 1.00000
54 -6.1174 1.00000
55 -6.0752 1.00000
56 -6.0673 1.00000
57 -6.0611 1.00000
58 -6.0605 1.00000
59 -6.0585 1.00000
60 -6.0525 1.00000
61 -5.9204 1.00000
62 -5.8733 1.00000
63 -5.8694 1.00000
64 -5.8684 1.00000
65 -5.8626 1.00000
66 -5.8578 1.00000
67 -5.7749 1.00000
68 -5.7454 1.00000
69 -5.7417 1.00000
70 -5.7405 1.00000
71 -5.7372 1.00000
72 -5.7365 1.00000
73 -5.6852 1.00000
74 -5.3981 1.00000
75 -5.3926 1.00000
76 -5.3905 1.00000
77 -5.3892 1.00000
78 -5.3876 1.00000
79 -5.3861 1.00000
80 -5.3214 1.00000
81 -5.3041 1.00000
82 -5.3000 1.00000
83 -5.2480 1.00000
84 -5.2346 1.00000
85 -5.2329 1.00000
86 -5.2316 1.00000
87 -5.2291 1.00000
88 -5.2068 1.00000
89 -5.1971 1.00000
90 -5.1964 1.00000
91 -5.1936 1.00000
92 -5.1905 1.00000
93 -5.1846 1.00000
94 -5.1812 1.00000
95 -4.9067 1.00000
96 -4.8035 1.00000
97 -4.7886 1.00000
98 -4.7857 1.00000
99 -4.7799 1.00000
100 -4.7771 1.00000
101 -4.7533 1.00000
102 -4.7331 1.00000
103 -4.7327 1.00000
104 -4.7284 1.00000
105 -4.7260 1.00000
106 -4.7238 1.00000
107 -4.7208 1.00000
108 -4.7184 1.00000
109 -4.7154 1.00000
110 -4.7142 1.00000
111 -4.7098 1.00000
112 -4.7034 1.00000
113 -4.6565 1.00000
114 -4.5916 1.00000
115 -4.5850 1.00000
116 -4.5830 1.00000
117 -4.5789 1.00000
118 -4.5770 1.00000
119 -4.5096 1.00000
120 -4.3173 1.00000
121 -4.3018 1.00000
122 -4.2998 1.00000
123 -4.2986 1.00000
124 -4.2914 1.00000
125 -4.2868 1.00000
126 -4.2848 1.00000
127 -4.2806 1.00000
128 -4.2689 1.00000
129 -4.2147 1.00000
130 -4.2038 1.00000
131 -4.1979 1.00000
132 -4.1849 1.00000
133 -4.1543 1.00000
134 -4.1408 1.00000
135 -4.1338 1.00000
136 -4.1296 1.00000
137 -4.1257 1.00000
138 -4.1227 1.00000
139 -4.0786 1.00000
140 -3.9958 1.00000
141 -3.9882 1.00000
142 -3.9825 1.00000
143 -3.9812 1.00000
144 -3.9776 1.00000
145 -3.9676 1.00000
146 -3.9647 1.00000
147 -3.9633 1.00000
148 -3.9504 1.00000
149 -3.8557 1.00000
150 -3.8542 1.00000
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152 -3.7562 1.00000
153 -3.7529 1.00000
154 -3.7496 1.00000
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157 -3.6676 1.00000
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159 -3.6577 1.00000
160 -3.5214 1.00000
161 -3.5060 1.00000
162 -3.5047 1.00000
163 -3.5025 1.00000
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165 -3.4916 1.00000
166 -3.4301 1.00000
167 -3.4210 1.00000
168 -3.4063 1.00000
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170 -3.3939 1.00000
171 -3.3908 1.00000
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174 -3.3433 1.00000
175 -3.3372 1.00000
176 -3.3277 1.00000
177 -3.3197 1.00000
178 -3.3132 1.00000
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180 -3.3083 1.00000
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182 -3.3049 1.00000
183 -3.3013 1.00000
184 -3.3012 1.00000
185 -3.2970 1.00000
186 -3.2950 1.00000
187 -3.2940 1.00000
188 -3.2925 1.00000
189 -3.2903 1.00000
190 -3.2880 1.00000
191 -3.2818 1.00000
192 -3.2791 1.00000
193 -3.2776 1.00000
194 -3.2574 1.00000
195 -3.1718 1.00000
196 -3.1706 1.00000
197 -3.1641 1.00000
198 -3.1618 1.00000
199 -3.1578 1.00000
200 -3.1541 1.00000
201 -3.1163 1.00000
202 -3.1099 1.00000
203 -3.1022 1.00000
204 -3.0890 1.00000
205 -3.0872 1.00000
206 -3.0649 1.00000
207 -3.0485 1.00000
208 -3.0106 1.00000
209 -3.0087 1.00000
210 -3.0010 1.00000
211 -2.9847 1.00000
212 -2.9823 1.00000
213 -2.9784 1.00000
214 -2.9662 1.00000
215 -2.9520 1.00000
216 -2.8802 1.00000
217 -2.7818 1.00000
218 -2.6037 1.00000
219 -2.5992 1.00000
220 -2.5973 1.00000
221 -2.5956 1.00000
222 -2.5912 1.00000
223 -2.5866 1.00000
224 -2.5303 1.00000
225 -2.5286 1.00000
226 -2.5268 1.00000
227 -2.5238 1.00000
228 -2.5226 1.00000
229 -2.5198 1.00000
230 -2.4870 1.00000
231 -2.4842 1.00000
232 -2.4793 1.00000
233 -2.4174 1.00000
234 -2.4093 1.00000
235 -2.3859 1.00000
236 -2.3363 1.00000
237 -2.3324 1.00000
238 -2.3281 1.00000
239 -2.3242 1.00000
240 -2.3226 1.00000
241 -2.3112 1.00000
242 -2.2512 1.00000
243 -2.2371 1.00000
244 -2.2321 1.00000
245 -2.2304 1.00000
246 -2.2261 1.00000
247 -2.1344 1.00000
248 -1.9787 1.00000
249 -1.9619 1.00000
250 -1.9536 1.00000
251 -1.9510 1.00000
252 -1.9324 1.00000
253 -1.9311 1.00000
254 -1.9291 1.00000
255 -1.8855 1.00000
256 -1.8747 1.00000
257 -1.8717 1.00000
258 -1.8573 1.00000
259 -1.8488 1.00000
260 -1.8455 1.00000
261 -1.8431 1.00000
262 -1.8397 1.00000
263 -1.8139 1.00000
264 -1.8122 1.00000
265 -1.8100 1.00000
266 -1.8081 1.00000
267 -1.8062 1.00000
268 -1.7987 1.00000
269 -1.6585 1.00000
270 -1.6519 1.00000
271 -1.6499 1.00000
272 -1.6350 1.00000
273 -1.6233 1.00000
274 -1.6201 1.00000
275 -1.5846 1.00000
276 -1.5777 1.00000
277 -1.5674 1.00000
278 -1.5631 1.00000
279 -1.5528 1.00000
280 -1.5348 1.00000
281 -1.5192 1.00000
282 -1.5128 1.00000
283 -1.5094 1.00000
284 -1.5052 1.00000
285 -1.4999 1.00000
286 -1.4932 1.00000
287 -1.4901 1.00000
288 -1.3729 1.00000
289 -1.3695 1.00000
290 -1.3582 1.00000
291 -1.3542 1.00000
292 -1.3509 1.00000
293 -1.3484 1.00000
294 -1.3315 1.00000
295 -1.2547 1.00000
296 -1.2498 1.00000
297 -1.2397 1.00000
298 -1.0649 1.00000
299 -1.0610 1.00000
300 -1.0321 1.00000
301 -0.8617 1.00000
302 -0.8527 1.00000
303 -0.8343 1.00000
304 -0.8292 1.00000
305 -0.8257 1.00000
306 -0.8229 1.00000
307 -0.7765 1.00000
308 -0.7740 1.00000
309 -0.7418 1.00000
310 -0.6398 1.00000
311 -0.6335 1.00000
312 -0.6317 1.00000
313 -0.6229 1.00000
314 -0.6221 1.00000
315 -0.5600 1.00000
316 -0.5250 1.00000
317 -0.5156 1.00000
318 -0.4590 1.00002
319 -0.4327 1.00033
320 -0.4304 1.00042
321 -0.4237 1.00079
322 -0.3243 0.91746
323 -0.3183 0.85514
324 -0.2730 0.16940
325 -0.2700 0.13438
326 -0.2580 0.02972
327 -0.2541 0.00758
328 -0.2519 -0.00240
329 -0.2497 -0.01092
330 -0.2483 -0.01573
331 -0.2465 -0.02059
332 -0.2445 -0.02533
333 -0.2434 -0.02739
334 -0.2403 -0.03185
335 -0.2229 -0.03045
336 -0.1995 -0.01083
337 -0.1972 -0.00941
338 -0.1954 -0.00841
339 -0.0528 -0.00000
340 -0.0402 -0.00000
341 -0.0360 -0.00000
342 -0.0297 -0.00000
343 -0.0212 -0.00000
344 -0.0196 -0.00000
345 -0.0168 -0.00000
346 -0.0161 -0.00000
347 0.0011 -0.00000
348 0.0024 -0.00000
349 0.0046 -0.00000
350 0.0093 -0.00000
351 0.0104 -0.00000
352 0.0133 -0.00000
353 0.1367 -0.00000
354 0.2738 -0.00000
355 0.2780 -0.00000
356 0.2847 -0.00000
357 0.3040 -0.00000
358 0.3051 -0.00000
359 0.3107 -0.00000
360 0.4042 -0.00000
361 0.6463 -0.00000
362 0.6506 -0.00000
363 0.6959 -0.00000
364 1.7376 0.00000
365 1.7631 0.00000
366 1.7647 0.00000
367 1.7670 0.00000
368 1.7694 0.00000
369 1.7701 0.00000
370 1.7714 0.00000
371 2.0395 0.00000
372 2.0539 0.00000
373 2.0773 0.00000
374 2.0864 0.00000
375 2.0924 0.00000
376 2.0970 0.00000
377 2.1060 0.00000
378 2.1162 0.00000
379 2.2523 0.00000
380 2.2860 0.00000
381 2.2887 0.00000
382 2.2997 0.00000
383 2.3045 0.00000
384 2.3135 0.00000
385 2.3447 0.00000
386 2.4347 0.00000
387 2.4408 0.00000
388 2.4696 0.00000
389 2.7771 0.00000
390 2.7829 0.00000
391 2.7898 0.00000
392 3.3805 0.00000
393 3.4063 0.00000
394 3.4126 0.00000
395 3.4191 0.00000
396 3.4399 0.00000
397 3.5123 0.00000
398 4.1465 0.00000
399 4.2294 0.00000
400 4.2928 0.00000
401 4.3904 0.00000
402 4.4079 0.00000
403 4.4931 0.00000
404 4.7300 0.00000
405 5.1327 0.00000
406 5.2042 0.00000
407 5.2179 0.00000
408 5.2470 0.00000
409 5.2654 0.00000
410 5.2887 0.00000
411 5.3244 0.00000
412 5.3753 0.00000
413 5.5068 0.00000
414 5.5922 0.00000
415 5.6476 0.00000
416 5.7257 0.00000
417 5.7685 0.00000
418 5.7985 0.00000
419 5.8342 0.00000
420 5.9390 0.00000
421 5.9501 0.00000
422 6.0451 0.00000
423 6.1209 0.00000
424 6.2198 0.00000
425 6.2900 0.00000
426 6.3175 0.00000
427 6.3453 0.00000
428 6.3758 0.00000
429 6.4257 0.00000
430 6.5370 0.00000
431 6.7272 0.00000
432 6.8127 0.00000
433 6.8287 0.00000
434 6.8668 0.00000
435 6.8959 0.00000
436 6.9913 0.00000
437 7.0326 0.00000
438 7.0786 0.00000
439 7.1021 0.00000
440 7.1112 0.00000
441 7.1524 0.00000
442 7.2384 0.00000
443 7.2540 0.00000
444 7.3217 0.00000
445 7.3832 0.00000
446 7.4056 0.00000
447 7.4600 0.00000
448 7.5186 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -22.9035 1.00000
2 -22.2735 1.00000
3 -21.5464 1.00000
4 -20.4105 1.00000
5 -10.2687 1.00000
6 -9.8848 1.00000
7 -9.6633 1.00000
8 -9.5215 1.00000
9 -8.9832 1.00000
10 -8.3747 1.00000
11 -8.3718 1.00000
12 -8.3127 1.00000
13 -7.6845 1.00000
14 -7.4975 1.00000
15 -7.4819 1.00000
16 -7.4502 1.00000
17 -7.3513 1.00000
18 -7.1802 1.00000
19 -7.1573 1.00000
20 -7.1512 1.00000
21 -7.1423 1.00000
22 -7.1351 1.00000
23 -6.9713 1.00000
24 -6.9649 1.00000
25 -6.9093 1.00000
26 -6.8101 1.00000
27 -6.8055 1.00000
28 -6.7868 1.00000
29 -6.7483 1.00000
30 -6.7410 1.00000
31 -6.7058 1.00000
32 -6.6403 1.00000
33 -6.6125 1.00000
34 -6.5986 1.00000
35 -6.5248 1.00000
36 -6.5178 1.00000
37 -6.5118 1.00000
38 -6.4160 1.00000
39 -6.4054 1.00000
40 -6.4008 1.00000
41 -6.3804 1.00000
42 -6.3762 1.00000
43 -6.2754 1.00000
44 -6.2701 1.00000
45 -6.2558 1.00000
46 -6.2211 1.00000
47 -6.1658 1.00000
48 -6.1640 1.00000
49 -6.1598 1.00000
50 -6.1295 1.00000
51 -6.0954 1.00000
52 -6.0917 1.00000
53 -6.0701 1.00000
54 -6.0662 1.00000
55 -6.0495 1.00000
56 -6.0485 1.00000
57 -6.0328 1.00000
58 -6.0208 1.00000
59 -6.0056 1.00000
60 -6.0042 1.00000
61 -5.9985 1.00000
62 -5.9925 1.00000
63 -5.9885 1.00000
64 -5.9862 1.00000
65 -5.9177 1.00000
66 -5.9128 1.00000
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68 -5.8324 1.00000
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70 -5.7731 1.00000
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72 -5.7069 1.00000
73 -5.6619 1.00000
74 -5.6534 1.00000
75 -5.6516 1.00000
76 -5.6014 1.00000
77 -5.5769 1.00000
78 -5.5706 1.00000
79 -5.4587 1.00000
80 -5.4556 1.00000
81 -5.3489 1.00000
82 -5.3420 1.00000
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84 -5.2797 1.00000
85 -5.2518 1.00000
86 -5.2328 1.00000
87 -5.2200 1.00000
88 -5.1320 1.00000
89 -5.1282 1.00000
90 -5.1122 1.00000
91 -5.1076 1.00000
92 -5.0736 1.00000
93 -5.0554 1.00000
94 -5.0481 1.00000
95 -5.0382 1.00000
96 -5.0006 1.00000
97 -4.9479 1.00000
98 -4.9379 1.00000
99 -4.9046 1.00000
100 -4.8780 1.00000
101 -4.8481 1.00000
102 -4.8347 1.00000
103 -4.8247 1.00000
104 -4.7989 1.00000
105 -4.7911 1.00000
106 -4.7680 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) -37.65468
E6 (eV) : -19.8980
E8 (eV) : -17.7567
% 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 385641.07739384872.11083************ -235.47572 265.08815 158.41935
Hartree395790.96285395181.60718************ -106.21303 184.58535 181.95209
E(xc) -2990.80365 -2991.44917 -3010.46465 -0.52555 0.30030 -0.18506
Local ************************799459.51160 315.31275 -443.80058 -348.37045
n-local 309.34808 309.00520 245.60485 -0.40898 0.21913 -0.65845
augment 3336.13153 3336.84098 3450.33078 1.21073 -0.72901 0.41219
Kinetic 9852.15493 9857.60818 10174.27932 26.47827 -6.18305 9.31205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62825 -39.56273 -26.57445 0.00286 -0.01736 -0.03516
-------------------------------------------------------------------------------------
Total -65.99556 -65.94150 3.13158 0.38133 -0.53706 0.84655
in kB -34.18946 -34.16146 1.62234 0.19755 -0.27823 0.43856
external pressure = -22.24 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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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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0.183E+01 -.655E+00 0.106E+04 -.186E+01 0.640E+00 -.106E+04 -.832E-02 -.250E-02 -.216E+00 0.262E-04 -.164E-03 -.266E-04
0.207E+01 -.154E+01 0.106E+04 -.209E+01 0.149E+01 -.106E+04 0.150E-01 0.883E-02 -.291E+00 0.604E-03 -.584E-03 -.977E-04
-.306E+01 0.219E+01 0.106E+04 0.305E+01 -.218E+01 -.106E+04 0.275E-01 -.270E-01 -.349E+00 -.351E-03 -.674E-05 -.254E-03
-.266E+00 0.135E+01 0.105E+04 0.255E+00 -.133E+01 -.105E+04 0.212E-01 -.956E-02 -.308E+00 0.263E-03 0.419E-03 -.276E-03
0.181E+00 0.332E+01 0.106E+04 -.249E+00 -.330E+01 -.106E+04 0.317E-01 -.710E-02 -.299E+00 -.248E-03 0.702E-03 -.176E-03
-.208E+00 -.150E+01 0.106E+04 0.221E+00 0.152E+01 -.106E+04 -.107E-01 -.102E-01 -.297E+00 -.106E-03 -.166E-03 -.200E-03
0.347E+01 0.132E+02 -.758E+03 -.367E+01 -.131E+02 0.758E+03 0.192E+00 -.993E-01 0.110E+00 0.779E-04 0.422E-03 -.112E-02
0.115E+02 -.112E+02 -.768E+03 -.116E+02 0.111E+02 0.767E+03 0.651E-02 0.137E+00 0.214E+00 0.477E-03 -.338E-03 -.111E-02
0.154E+02 0.866E+01 -.793E+03 -.151E+02 -.850E+01 0.793E+03 -.285E+00 -.163E+00 0.268E-02 0.530E-03 0.257E-03 -.114E-02
0.578E+01 -.496E+01 -.779E+03 -.577E+01 0.495E+01 0.778E+03 -.156E-01 0.489E-02 0.419E+00 0.651E-03 -.330E-03 -.766E-03
-.176E+01 0.142E+02 -.775E+03 0.180E+01 -.141E+02 0.774E+03 -.407E-01 -.206E-01 0.486E+00 -.424E-04 0.686E-03 -.576E-03
-.889E+00 -.776E+00 -.786E+03 0.910E+00 0.780E+00 0.786E+03 -.153E-01 0.348E-02 0.449E+00 0.147E-03 0.229E-03 -.416E-03
0.403E+01 0.108E+02 -.780E+03 -.404E+01 -.108E+02 0.779E+03 0.384E-02 0.110E-01 0.416E+00 0.182E-03 0.715E-03 -.715E-03
0.517E+01 -.524E+01 -.777E+03 -.513E+01 0.525E+01 0.777E+03 -.429E-01 0.852E-03 0.512E+00 0.495E-03 -.189E-03 -.483E-03
-.112E+02 -.749E+01 -.774E+03 0.112E+02 0.748E+01 0.774E+03 0.419E-02 0.108E-01 0.424E+00 -.453E-03 -.401E-03 -.712E-03
-.133E+02 0.939E+01 -.751E+03 0.133E+02 -.947E+01 0.751E+03 -.116E-02 0.808E-01 0.501E+00 -.618E-03 0.446E-04 -.866E-03
-.622E+01 -.126E+02 -.742E+03 0.621E+01 0.126E+02 0.742E+03 0.824E-02 -.213E-01 0.384E+00 -.679E-03 -.437E-03 -.105E-02
-.396E+01 0.397E+01 -.777E+03 0.399E+01 -.401E+01 0.776E+03 -.413E-01 0.496E-01 0.509E+00 0.795E-05 -.192E-03 -.821E-03
-.553E+01 -.893E+01 -.779E+03 0.552E+01 0.893E+01 0.779E+03 0.546E-03 0.531E-02 0.450E+00 -.567E-03 -.138E-03 -.663E-03
0.153E+01 0.126E+01 -.783E+03 -.156E+01 -.122E+01 0.783E+03 0.276E-01 -.374E-01 0.483E+00 -.123E-03 0.755E-04 -.746E-03
0.118E+01 -.138E+02 -.767E+03 -.124E+01 0.138E+02 0.766E+03 0.618E-01 -.330E-01 0.546E+00 -.732E-04 -.467E-03 -.813E-03
-.377E+01 0.439E+01 -.787E+03 0.377E+01 -.440E+01 0.787E+03 0.347E-02 0.785E-02 0.372E+00 -.165E-04 0.558E-04 -.590E-03
-.333E+02 0.233E+02 -.241E+04 0.338E+02 -.234E+02 0.241E+04 -.407E+00 0.134E+00 0.130E+01 -.158E-03 -.123E-03 -.119E-02
0.788E+01 0.767E+02 -.257E+04 -.774E+01 -.771E+02 0.257E+04 -.147E+00 0.355E+00 0.989E+00 0.227E-03 0.159E-03 -.742E-03
0.612E+02 0.286E+02 -.245E+04 -.614E+02 -.288E+02 0.245E+04 0.272E+00 0.221E+00 0.214E+01 0.296E-03 0.665E-04 -.103E-02
-.303E+02 0.552E+02 -.259E+04 0.304E+02 -.552E+02 0.259E+04 -.768E-02 0.508E-01 0.659E+00 -.124E-03 -.239E-04 -.666E-03
0.108E+02 -.832E+02 -.252E+04 -.106E+02 0.836E+02 0.252E+04 -.161E+00 -.450E+00 0.838E+00 -.972E-04 -.826E-04 -.108E-02
0.491E+01 -.212E+02 -.263E+04 -.493E+01 0.212E+02 0.263E+04 0.181E-01 -.202E-02 0.913E+00 0.939E-05 0.195E-04 -.551E-03
0.433E+02 -.474E+02 -.258E+04 -.435E+02 0.477E+02 0.258E+04 0.145E+00 -.253E+00 0.720E+00 0.305E-03 0.884E-04 -.684E-03
0.213E+01 0.109E+02 -.263E+04 -.213E+01 -.109E+02 0.263E+04 -.211E-02 0.325E-01 0.947E+00 0.184E-03 0.276E-03 -.308E-03
0.299E+02 0.389E+02 -.261E+04 -.301E+02 -.393E+02 0.261E+04 0.160E+00 0.325E+00 0.115E+01 0.145E-03 0.412E-04 -.680E-03
0.329E+02 0.803E+01 -.260E+04 -.332E+02 -.803E+01 0.260E+04 0.347E+00 -.344E-02 0.107E+01 0.180E-03 -.158E-04 -.688E-03
-.811E+01 0.175E+02 -.263E+04 0.810E+01 -.175E+02 0.263E+04 -.675E-03 0.406E-02 0.959E+00 -.250E-03 -.238E-03 -.568E-03
-.548E+02 0.108E+02 -.257E+04 0.549E+02 -.108E+02 0.257E+04 -.123E+00 -.930E-03 0.779E+00 -.339E-03 -.282E-03 -.617E-03
-.580E+01 0.475E+00 -.263E+04 0.580E+01 -.515E+00 0.263E+04 -.882E-02 0.423E-01 0.975E+00 0.145E-03 0.265E-03 -.399E-03
-.434E+02 -.591E+02 -.256E+04 0.435E+02 0.591E+02 0.256E+04 -.444E-01 0.682E-02 0.472E+00 -.387E-03 -.191E-03 -.718E-03
-.112E+01 -.324E+02 -.262E+04 0.116E+01 0.324E+02 0.262E+04 -.396E-01 0.755E-02 0.947E+00 -.338E-03 -.450E-04 -.595E-03
-.121E+02 -.221E+02 -.262E+04 0.120E+02 0.221E+02 0.262E+04 0.271E-01 0.526E-03 0.971E+00 0.176E-03 0.878E-04 -.424E-03
-.512E+02 0.857E+02 -.274E+03 0.555E+02 -.926E+02 0.272E+03 -.428E+01 0.678E+01 0.162E+01 -.869E-05 -.278E-04 -.225E-04
-.474E+02 -.699E+02 -.257E+03 0.512E+02 0.760E+02 0.253E+03 -.373E+01 -.598E+01 0.373E+01 -.147E-04 -.112E-04 -.216E-04
-.394E+02 0.286E+01 -.313E+03 0.466E+02 -.285E+01 0.315E+03 -.730E+01 -.329E-01 -.152E+01 0.122E-04 -.732E-05 -.487E-05
0.477E+02 -.825E+02 -.321E+03 -.507E+02 0.900E+02 0.323E+03 0.305E+01 -.753E+01 -.112E+01 -.159E-04 0.243E-04 0.108E-04
0.298E+01 0.307E+02 -.170E+04 -.356E+02 -.273E+02 0.172E+04 0.325E+02 -.338E+01 -.223E+02 -.111E-03 -.105E-03 -.164E-03
0.144E+03 0.562E+02 -.187E+04 -.165E+03 -.927E+02 0.187E+04 0.211E+02 0.365E+02 0.181E+01 -.605E-04 -.171E-04 0.126E-03
-.317E+03 0.323E+02 -.145E+04 0.365E+03 -.341E+02 0.144E+04 -.486E+02 0.199E+01 0.689E+01 0.339E-05 -.114E-03 0.303E-03
0.141E+03 -.241E+03 -.144E+04 -.164E+03 0.281E+03 0.145E+04 0.234E+02 -.407E+02 -.139E+02 -.910E-04 0.109E-04 0.381E-03
0.936E+02 0.182E+03 -.148E+04 -.980E+02 -.191E+03 0.148E+04 0.445E+01 0.841E+01 -.153E+01 -.256E-04 -.112E-03 0.289E-03
-----------------------------------------------------------------------------------------------
-.205E+02 0.370E+01 0.267E+02 -.242E-12 -.142E-12 0.455E-12 0.205E+02 -.370E+01 -.267E+02 -.334E-03 -.358E-03 -.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07176 6.39528 29.04857 -0.003792 0.003706 -0.111535
9.68650 8.79469 29.04735 0.000214 -0.003429 -0.109349
8.30123 6.39549 29.04800 0.002728 0.003373 -0.114527
6.91467 8.79594 29.04519 -0.001132 0.002127 -0.131440
12.45818 3.99422 29.05234 -0.004776 -0.002001 -0.102729
11.07213 1.59456 29.04790 -0.012155 -0.002967 -0.130303
9.68685 3.99404 29.04665 -0.001299 -0.002739 -0.130594
2.75745 1.59478 0.00082 -0.005401 -0.000240 -0.105778
15.22915 8.79632 29.04528 -0.001169 0.012790 -0.124599
13.84318 6.39505 29.04941 -0.002532 0.008418 -0.105421
12.45795 8.79510 29.04652 0.000451 0.002619 -0.126676
5.52845 6.39545 29.04748 0.001861 0.006312 -0.108244
8.30123 1.59325 29.04736 0.010344 -0.003035 -0.130437
6.91476 3.99378 29.04739 0.005966 -0.000241 -0.104427
5.52853 1.59341 29.05151 0.005093 -0.003702 -0.106457
4.14218 3.99389 29.05199 -0.000978 0.000984 -0.119781
12.45819 7.19332 2.27620 -0.002290 -0.014225 0.089694
11.07376 4.79420 2.27663 0.009398 0.005015 0.082038
9.68731 7.19398 2.27798 0.001563 -0.003687 0.112815
13.84662 4.79256 2.28447 0.027690 -0.024141 0.158888
11.07200 9.59419 2.27668 -0.011493 -0.003010 0.087237
4.14399 2.39615 2.28694 -0.015132 0.026296 0.141621
8.30262 9.59557 2.27534 0.012138 0.001346 0.079614
12.46472 2.39660 2.28357 0.049245 0.024392 0.122641
8.30151 4.79368 2.27251 0.006463 0.010693 0.075512
6.91568 7.19522 2.27238 0.009235 0.000882 0.080929
5.52811 4.79318 2.27738 -0.031414 -0.016852 0.131486
15.22980 7.19249 2.27372 0.000593 -0.041430 0.100640
9.68853 2.39346 2.27591 0.014237 -0.014776 0.082339
13.84442 9.59582 2.27540 0.010370 0.008002 0.080325
6.91222 2.39451 2.27654 -0.035713 0.012087 0.095140
16.61712 9.59754 2.27287 0.002015 0.008785 0.074151
5.51954 3.19342 4.54734 -0.010891 -0.002875 0.005854
4.14538 5.58620 4.54848 0.001641 0.005582 0.016236
2.77235 3.19754 4.57055 0.005942 0.007059 0.031435
12.45828 5.59029 4.53635 0.000839 0.000516 0.028582
6.91920 0.79144 4.53007 0.002181 0.006573 0.021833
11.07668 7.99048 4.53263 0.005354 0.006889 0.019052
4.14379 0.78582 4.53618 0.000682 0.006082 0.028351
13.84919 7.99349 4.52535 0.001590 0.002532 0.024209
9.68902 5.58642 4.53391 0.001753 -0.002199 0.014651
8.30691 3.18335 4.51962 -0.001160 0.003166 0.024010
6.92063 5.59624 4.52174 -0.003594 -0.000915 0.027125
11.07952 3.18672 4.52979 -0.004355 0.004017 0.028665
8.30115 7.99271 4.53046 -0.002962 0.003363 0.021893
1.37356 0.79381 4.53022 -0.002968 0.002808 0.020886
5.52804 7.99847 4.51902 -0.003398 -0.001030 0.026202
9.69024 0.79066 4.53663 -0.000297 0.003913 0.019834
6.93325 3.98354 6.77978 0.016002 0.001295 -0.048227
5.53685 1.56403 6.82844 -0.001557 0.019316 -0.004121
4.13412 3.98513 6.89727 0.016348 -0.010809 -0.042107
8.30672 1.58043 6.84270 -0.003836 0.016714 -0.003407
5.54298 6.40991 6.81022 -0.002016 -0.018382 0.009435
15.23320 8.78967 6.83494 0.000577 0.007601 -0.017478
13.83414 6.40425 6.82709 0.004357 -0.004292 -0.003828
12.46218 8.78510 6.83478 -0.001156 0.004171 -0.016454
2.75193 1.56579 6.83710 0.002141 0.009540 -0.003611
12.43937 3.98744 6.83819 0.005637 0.000435 -0.011329
11.07417 1.58353 6.83863 -0.009510 0.001915 -0.012878
9.69475 3.98415 6.83493 -0.026313 0.008037 0.003536
9.68993 8.78037 6.83690 -0.004679 0.002009 -0.017855
8.31099 6.39026 6.84003 -0.021652 -0.021707 0.020912
6.91888 8.78648 6.83174 -0.001469 -0.001732 -0.018633
11.07186 6.38736 6.83895 -0.004318 0.003210 -0.018331
7.42078 3.43011 9.46280 0.011459 -0.057010 -0.086643
7.37011 4.96049 9.19696 0.068595 0.127342 -0.149091
5.23148 4.22570 9.36439 -0.038345 -0.030528 -0.074915
3.91415 5.09911 9.29661 -0.014830 -0.059259 0.020650
6.89449 4.23388 9.66505 -0.205940 -0.026058 -0.618675
4.25326 4.18949 9.16155 -0.168232 -0.001324 -0.032000
8.58873 4.40688 11.74287 -0.094493 0.248294 0.280870
6.48897 5.66767 12.33606 0.386339 -0.285421 -0.376418
7.14748 4.42285 11.94923 0.056201 0.019810 1.129011
-----------------------------------------------------------------------------------
total drift: 0.000572 0.000483 0.000272
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3927168691 eV
energy without entropy= -455.3943368165 energy(sigma->0) = -455.39325685
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.795
4 0.376 0.215 7.204 7.795
5 0.376 0.216 7.203 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.216 7.203 7.795
8 0.376 0.216 7.203 7.795
9 0.375 0.215 7.205 7.796
10 0.376 0.216 7.203 7.794
11 0.376 0.215 7.204 7.795
12 0.376 0.215 7.203 7.794
13 0.376 0.215 7.205 7.796
14 0.376 0.215 7.203 7.794
15 0.376 0.216 7.203 7.794
16 0.377 0.215 7.203 7.795
17 0.366 0.275 7.198 7.839
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 7.837
21 0.366 0.275 7.198 7.839
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.199 7.840
24 0.365 0.274 7.201 7.841
25 0.366 0.275 7.198 7.840
26 0.367 0.276 7.198 7.840
27 0.366 0.275 7.198 7.838
28 0.365 0.274 7.201 7.841
29 0.367 0.276 7.196 7.838
30 0.366 0.275 7.197 7.838
31 0.365 0.274 7.202 7.841
32 0.366 0.275 7.196 7.838
33 0.366 0.274 7.197 7.836
34 0.365 0.272 7.198 7.835
35 0.366 0.273 7.192 7.831
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 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 7.172 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 7.794
58 0.375 0.213 7.207 7.795
59 0.376 0.214 7.202 7.792
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 7.200 7.792
64 0.376 0.216 7.200 7.792
65 1.152 0.618 0.350 2.120
66 1.145 0.627 0.346 2.118
67 1.140 0.701 0.338 2.179
68 1.166 0.621 0.348 2.134
69 0.148 0.643 0.000 0.790
70 0.147 0.639 0.000 0.786
71 0.155 0.624 0.000 0.779
72 0.155 0.622 0.000 0.777
73 0.524 0.691 0.110 1.324
--------------------------------------------------
tot 29.44 21.47 462.34 513.24
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): 6038.926
User time (sec): 4972.291
System time (sec): 1066.635
Elapsed time (sec): 6044.600
Maximum memory used (kb): 215868.
Average memory used (kb): N/A
Minor page faults: 204198
Major page faults: 10
Voluntary context switches: 3330