iterations/neb3_max1_image02_iter26_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 2024.10.15 23:01:22
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 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.80
19 2.80
2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79
19 2.80
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.80 23 2.80
26 2.80
5 0.917 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.80
20 2.80
6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.80
24 2.81
7 0.667 0.417 0.999- 14 2.77 6 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.80 29 2.80
18 2.80
8 0.167 0.167 0.999- 4 2.77 5 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.917 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80
28 2.80
10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.81
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80
17 2.80
12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79
27 2.80
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.167 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.80 22 2.80
20 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.78 10 2.79 1 2.79 11 2.80
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.001 0.500 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 34 2.77 28 2.77 18 2.77 35 2.77
17 2.77 16 2.80 5 2.80 10 2.81
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.79 2 2.79 11 2.80
22 0.250 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 35 2.77 23 2.77
21 2.78 16 2.80 8 2.80 15 2.80
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.79 2 2.79 4 2.80
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.80 5 2.80 6 2.81
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.78 14 2.79 3 2.79 7 2.80
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 12 2.79 3 2.79 4 2.80
27 0.250 0.500 0.079- 43 2.76 20 2.76 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.78
26 2.78 16 2.80 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.750 0.250 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 2.79 13 2.80 7 2.80
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 33 2.77 25 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 9 2.80 4 2.80
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.77 36 2.77 20 2.77 39 2.77 44 2.78 46 2.78
24 2.78 58 2.78 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 37 2.76 48 2.76 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.77
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.156- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 29 2.77 40 2.77
44 2.77 59 2.79 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 39 2.79 51 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.65 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 46 2.79 50 2.79 35 2.79 39 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81
45 2.81
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.79 47 2.80
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.477 0.353 0.330- 69 0.98 66 1.57 67 2.21
66 0.397 0.512 0.317- 69 0.99 65 1.57 67 2.21 49 2.62
67 0.251 0.432 0.323- 70 1.01 68 1.59 69 1.60 65 2.21 66 2.21 51 2.70
68 0.086 0.512 0.321- 70 0.98 67 1.59 51 2.65
69 0.388 0.440 0.334- 65 0.98 66 0.99 67 1.60
70 0.168 0.422 0.314- 68 0.98 67 1.01
71 0.531 0.469 0.405-
72 0.284 0.597 0.429-
73 0.405 0.467 0.417-
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 : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666525850 0.666727430 0.999413380
0.416647230 0.916602180 0.999403090
0.416644540 0.666732610 0.999416290
0.166585850 0.916698710 0.999298720
0.916583920 0.416621660 0.999462870
0.916496640 0.166621670 0.999311240
0.666637190 0.416617390 0.999310990
0.166550270 0.166673450 0.999446840
0.916508850 0.916846320 0.999330240
0.916528280 0.666770480 0.999455770
0.666615800 0.916701350 0.999323890
0.166581300 0.666766620 0.999449750
0.666785680 0.166599870 0.999311400
0.416700950 0.416649280 0.999445480
0.416702730 0.166605710 0.999453350
0.166585720 0.416670430 0.999395190
0.750068060 0.749734600 0.078311590
0.750087470 0.500008650 0.078287920
0.500044790 0.749887530 0.078460480
0.000502560 0.499599420 0.078680120
0.499870210 0.999910140 0.078296370
0.249638350 0.250336370 0.078621950
0.250119320 0.999988350 0.078254910
0.000476310 0.250347000 0.078489940
0.499982670 0.500058530 0.078252140
0.250085200 0.749945360 0.078279230
0.249740830 0.499688400 0.078535040
0.000305220 0.749280900 0.078373500
0.750266720 0.249759300 0.078281320
0.750038230 0.000050500 0.078277800
0.499372640 0.250175050 0.078352810
0.999952050 0.000097120 0.078231580
0.332587670 0.333073870 0.156284960
0.084141350 0.582084670 0.156508260
0.084392480 0.333437120 0.156808590
0.833566830 0.582865850 0.155906720
0.584022990 0.082971120 0.155652950
0.583987490 0.832834680 0.155779690
0.333879480 0.082399140 0.155822550
0.833992480 0.832903640 0.155614670
0.583887520 0.582420230 0.155895180
0.584445770 0.332128860 0.155430410
0.333769910 0.583198990 0.155669420
0.834125450 0.332520890 0.155659910
0.333536800 0.832803790 0.155826350
0.083423690 0.083040490 0.155624200
0.083209350 0.833188510 0.155531860
0.833822510 0.082768770 0.155980810
0.419806580 0.415173300 0.233379670
0.419504940 0.163134890 0.234549010
0.167780230 0.414660850 0.236695360
0.668101430 0.165079480 0.235214630
0.167646200 0.667297430 0.234485250
0.917497280 0.915645530 0.234947570
0.915843590 0.666972060 0.234739620
0.667838530 0.915240750 0.234851500
0.167879020 0.163258220 0.234647790
0.915608260 0.415608960 0.234756310
0.917461680 0.165285200 0.234959170
0.667893820 0.415367630 0.235028920
0.417942710 0.914684120 0.234894290
0.417865790 0.665552440 0.235376820
0.167655220 0.915258050 0.234819670
0.667144810 0.665577630 0.234979040
0.476548940 0.352650690 0.330198040
0.397347330 0.511732190 0.317103890
0.250790480 0.431599800 0.322791680
0.085504710 0.512069470 0.320931040
0.387665910 0.439504250 0.334194650
0.167567030 0.422207490 0.313978290
0.530792250 0.468563390 0.404788260
0.284455320 0.596689360 0.428633740
0.404998940 0.467093230 0.416625430
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 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)
0.66652585 0.66672743 0.99941338
0.41664723 0.91660218 0.99940309
0.41664454 0.66673261 0.99941629
0.16658585 0.91669871 0.99929872
0.91658392 0.41662166 0.99946287
0.91649664 0.16662167 0.99931124
0.66663719 0.41661739 0.99931099
0.16655027 0.16667345 0.99944684
0.91650885 0.91684632 0.99933024
0.91652828 0.66677048 0.99945577
0.66661580 0.91670135 0.99932389
0.16658130 0.66676662 0.99944975
0.66678568 0.16659987 0.99931140
0.41670095 0.41664928 0.99944548
0.41670273 0.16660571 0.99945335
0.16658572 0.41667043 0.99939519
0.75006806 0.74973460 0.07831159
0.75008747 0.50000865 0.07828792
0.50004479 0.74988753 0.07846048
0.00050256 0.49959942 0.07868012
0.49987021 0.99991014 0.07829637
0.24963835 0.25033637 0.07862195
0.25011932 0.99998835 0.07825491
0.00047631 0.25034700 0.07848994
0.49998267 0.50005853 0.07825214
0.25008520 0.74994536 0.07827923
0.24974083 0.49968840 0.07853504
0.00030522 0.74928090 0.07837350
0.75026672 0.24975930 0.07828132
0.75003823 0.00005050 0.07827780
0.49937264 0.25017505 0.07835281
0.99995205 0.00009712 0.07823158
0.33258767 0.33307387 0.15628496
0.08414135 0.58208467 0.15650826
0.08439248 0.33343712 0.15680859
0.83356683 0.58286585 0.15590672
0.58402299 0.08297112 0.15565295
0.58398749 0.83283468 0.15577969
0.33387948 0.08239914 0.15582255
0.83399248 0.83290364 0.15561467
0.58388752 0.58242023 0.15589518
0.58444577 0.33212886 0.15543041
0.33376991 0.58319899 0.15566942
0.83412545 0.33252089 0.15565991
0.33353680 0.83280379 0.15582635
0.08342369 0.08304049 0.15562420
0.08320935 0.83318851 0.15553186
0.83382251 0.08276877 0.15598081
0.41980658 0.41517330 0.23337967
0.41950494 0.16313489 0.23454901
0.16778023 0.41466085 0.23669536
0.66810143 0.16507948 0.23521463
0.16764620 0.66729743 0.23448525
0.91749728 0.91564553 0.23494757
0.91584359 0.66697206 0.23473962
0.66783853 0.91524075 0.23485150
0.16787902 0.16325822 0.23464779
0.91560826 0.41560896 0.23475631
0.91746168 0.16528520 0.23495917
0.66789382 0.41536763 0.23502892
0.41794271 0.91468412 0.23489429
0.41786579 0.66555244 0.23537682
0.16765522 0.91525805 0.23481967
0.66714481 0.66557763 0.23497904
0.47654894 0.35265069 0.33019804
0.39734733 0.51173219 0.31710389
0.25079048 0.43159980 0.32279168
0.08550471 0.51206947 0.32093104
0.38766591 0.43950425 0.33419465
0.16756703 0.42220749 0.31397829
0.53079225 0.46856339 0.40478826
0.28445532 0.59668936 0.42863374
0.40499894 0.46709323 0.41662543
position of ions in cartesian coordinates (Angst):
11.08567562 6.40160812 29.03536729
9.70046453 8.80078979 29.03506834
8.31529524 6.40165786 29.03545183
6.92859412 8.80171663 29.03203614
12.47159560 4.00020830 29.03680509
11.08476549 1.59982414 29.03239987
9.70043753 4.00016731 29.03239261
2.77047212 1.60032131 29.03633938
15.24373370 8.80313391 29.03295187
13.85766620 6.40202147 29.03659882
12.47239081 8.80174198 29.03276739
5.54305763 6.40198441 29.03642392
8.31612420 1.59961482 29.03240452
6.92959621 4.00047350 29.03629987
5.54351192 1.59967090 29.03652851
4.15671091 4.00067657 29.03483882
12.47204584 7.19860454 2.27514042
11.08791772 4.80085158 2.27445275
9.70091061 7.20007290 2.27946603
2.77507624 4.79692234 2.28584711
11.08496290 9.60067426 2.27469824
4.15544257 2.40361393 2.28415713
8.31643331 9.60142519 2.27349373
1.39306688 2.40371600 2.28032192
8.31530732 4.80133050 2.27341326
6.92995421 7.20062816 2.27420029
5.53884927 4.79777669 2.28163218
4.15698515 7.19424832 2.27693906
9.70266029 2.39807317 2.27426100
8.31587880 0.00048488 2.27415874
6.92332740 2.40206501 2.27633796
11.08690676 0.00093250 2.27281594
5.53374458 3.19802110 4.54045474
4.15962400 5.58890753 4.54694214
2.78404299 3.20150886 4.55566745
12.47275978 5.59640805 4.52946595
6.93495074 0.79665028 4.52209332
11.09138831 7.99649304 4.52577543
4.15846392 0.79115840 4.52702061
13.86355091 7.99715516 4.52098120
9.70211997 5.59212942 4.52913069
8.32083154 3.18894755 4.51562800
6.93340806 5.59960671 4.52257182
11.09117838 3.19271165 4.52229553
8.31449532 7.99619645 4.52713101
1.38524091 0.79731634 4.52125807
5.54127259 7.99989035 4.51857537
9.70333132 0.79470741 4.53161845
6.95584600 3.98630182 6.78024186
5.55533943 1.56634569 6.81421401
4.15881432 3.98138151 6.87657065
8.32228359 1.58501674 6.83355187
5.55780659 6.40708100 6.81236162
15.24803581 8.79160448 6.82579313
13.85119256 6.40395695 6.81975169
12.47785033 8.78771797 6.82300207
2.76627169 1.56752985 6.81708380
12.45516471 3.99048483 6.82023657
11.08805614 1.58699197 6.82613014
9.70744168 3.98816769 6.82815655
9.70419472 8.78237347 6.82424522
8.32229290 6.39032641 6.83826388
6.93246390 8.78788408 6.82207733
11.08616411 6.39056827 6.82670741
7.23835191 3.38598867 9.59304884
7.24211192 4.91341558 9.21263223
5.17304088 4.14402147 9.37787624
3.78661367 4.91665399 9.32382016
6.73438301 4.21991634 9.70915999
4.19828502 4.05384086 9.12182602
8.48229832 4.49892875 11.76007450
6.46144532 5.72913500 12.45284316
7.07949071 4.48481295 12.10397281
--------------------------------------------------------------------------------------------------------
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 4762 (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) : 0.4217358E+04 (-0.2538253E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.689555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793369
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399885.20801447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79970721
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00139527
eigenvalues EBANDS = 2457.75623154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.35809920 eV
energy without entropy = 4217.35670392 energy(sigma->0) = 4217.35763410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4323199E+04 (-0.3928383E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.689555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793369
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399885.20801447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79970721
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00241308
eigenvalues EBANDS = -1865.43852194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.84046263 eV
energy without entropy = -105.83804955 energy(sigma->0) = -105.83965827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3213091E+03 (-0.3006412E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.689555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793369
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399885.20801447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79970721
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01355429
eigenvalues EBANDS = -2186.76359215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.14956547 eV
energy without entropy = -427.16311976 energy(sigma->0) = -427.15408357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8475428E+01 (-0.8377666E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.689555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793369
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399885.20801447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79970721
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01496697
eigenvalues EBANDS = -2195.24043296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.62499360 eV
energy without entropy = -435.63996058 energy(sigma->0) = -435.62998260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.2868745E+00 (-0.2862228E+00)
number of electron 674.0000013 magnetization 69.8804517
augmentation part 188.3710902 magnetization 53.6089754
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.689555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10047E+02 rms(broyden)= 0.10046E+02
rms(prec ) = 0.10121E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793369
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399885.20801447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79970721
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01490115
eigenvalues EBANDS = -2195.52724159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.91186806 eV
energy without entropy = -435.92676921 energy(sigma->0) = -435.91683511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4862765E+02 (-0.1098499E+02)
number of electron 674.0000015 magnetization 66.9549531
augmentation part 199.4671421 magnetization 50.6938334
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.766436 electrons x Angstroem
Tr[quadrupol] -14388.365865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017185 eV
added-field ion interaction 16.156800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71712E+01 rms(broyden)= 0.71705E+01
rms(prec ) = 0.76151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9335
0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.79179448
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399029.08498224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.92631297
PAW double counting = 52149.38011290 -50441.44049439
entropy T*S EENTRO = 0.02162544
eigenvalues EBANDS = -2934.38750819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.28421677 eV
energy without entropy = -387.30584220 energy(sigma->0) = -387.29142525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11166
total energy-change (2. order) :-0.3607126E+03 (-0.3900300E+02)
number of electron 674.0000013 magnetization 65.3208022
augmentation part 182.8093063 magnetization 46.2606582
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.104447 electrons x Angstroem
Tr[quadrupol] -14409.137043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.090187 eV
added-field ion interaction -146.897851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14055E+02 rms(broyden)= 0.14055E+02
rms(prec ) = 0.18709E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
1.1131 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1205.66414184
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399950.22126627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.50589131
PAW double counting = 56335.12629498 -54662.16959168
entropy T*S EENTRO = -0.00458835
eigenvalues EBANDS = -2167.40657977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -747.99677568 eV
energy without entropy = -747.99218734 energy(sigma->0) = -747.99524624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10131
total energy-change (2. order) : 0.2458142E+03 (-0.1172798E+02)
number of electron 674.0000014 magnetization 62.5809347
augmentation part 196.4256868 magnetization 50.3212592
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.764766 electrons x Angstroem
Tr[quadrupol] -14407.285118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.223628 eV
added-field ion interaction 83.029641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91470E+01 rms(broyden)= 0.91467E+01
rms(prec ) = 0.10539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6511
1.4444 0.3515 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.45819330
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399625.23250909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.90180015
PAW double counting = 58378.37904464 -56730.60772106
entropy T*S EENTRO = -0.01098106
eigenvalues EBANDS = -2452.57931837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.18256923 eV
energy without entropy = -502.17158817 energy(sigma->0) = -502.17890888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) : 0.1035807E+03 (-0.6944465E+01)
number of electron 674.0000014 magnetization 60.3822699
augmentation part 201.5814333 magnetization 47.5732376
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.308235 electrons x Angstroem
Tr[quadrupol] -14384.956210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002780 eV
added-field ion interaction 6.497734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50427E+01 rms(broyden)= 0.50426E+01
rms(prec ) = 0.63136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
1.7428 0.5654 0.4136 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.14713398
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -398989.49969167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15447226
PAW double counting = 61064.31417312 -59445.36958945
entropy T*S EENTRO = 0.01554500
eigenvalues EBANDS = -2883.87284858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.60188308 eV
energy without entropy = -398.61742807 energy(sigma->0) = -398.60706474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.2784948E+01 (-0.4516131E+01)
number of electron 674.0000014 magnetization 58.7602135
augmentation part 200.2793788 magnetization 44.4642340
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.918918 electrons x Angstroem
Tr[quadrupol] -14402.589863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.107726 eV
added-field ion interaction -46.176985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50215E+01 rms(broyden)= 0.50210E+01
rms(prec ) = 0.70379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
1.9012 0.6923 0.1301 0.3487 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.36746861
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399440.69201323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98344261
PAW double counting = 61532.30063728 -59906.53959545
entropy T*S EENTRO = -0.01305991
eigenvalues EBANDS = -2389.30263374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.38683156 eV
energy without entropy = -401.37377166 energy(sigma->0) = -401.38247826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) : 0.1312244E+02 (-0.2426744E+01)
number of electron 674.0000015 magnetization 56.8999714
augmentation part 199.6552758 magnetization 41.3794787
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.269405 electrons x Angstroem
Tr[quadrupol] -14414.871910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002123 eV
added-field ion interaction -8.894390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46121E+01 rms(broyden)= 0.46119E+01
rms(prec ) = 0.59874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6803
2.2067 0.7621 0.3945 0.3945 0.1345 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.75566607
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399714.17042714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.85117330
PAW double counting = 61997.88509895 -60372.96026307
entropy T*S EENTRO = 0.00755002
eigenvalues EBANDS = -2142.14211538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.26439499 eV
energy without entropy = -388.27194501 energy(sigma->0) = -388.26691167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) : 0.1329047E+02 (-0.8150151E+00)
number of electron 674.0000015 magnetization 55.9855164
augmentation part 200.6066063 magnetization 40.5692339
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.510829 electrons x Angstroem
Tr[quadrupol] -14405.561872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007634 eV
added-field ion interaction 19.913247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27432E+01 rms(broyden)= 0.27424E+01
rms(prec ) = 0.34047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.0635 0.6755 0.6755 0.3445 0.3445 0.1326 0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.55779302
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399507.07668408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64746825
PAW double counting = 62811.94661101 -61196.75471780
entropy T*S EENTRO = -0.00626757
eigenvalues EBANDS = -2352.79705496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.97392986 eV
energy without entropy = -374.96766230 energy(sigma->0) = -374.97184068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) :-0.2310006E-01 (-0.2797342E+00)
number of electron 674.0000015 magnetization 55.3708136
augmentation part 200.9002307 magnetization 39.4565439
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.629233 electrons x Angstroem
Tr[quadrupol] -14401.944302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011583 eV
added-field ion interaction 17.019300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23087E+01 rms(broyden)= 0.23086E+01
rms(prec ) = 0.29444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5886
2.0635 0.6004 0.6004 0.3795 0.3795 0.3569 0.1333 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.65989669
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399428.48079614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.00541561
PAW double counting = 62461.58121448 -60843.32784220
entropy T*S EENTRO = -0.00654137
eigenvalues EBANDS = -2430.93729926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.99702992 eV
energy without entropy = -374.99048855 energy(sigma->0) = -374.99484947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10098
total energy-change (2. order) : 0.6362014E+00 (-0.1150929E+00)
number of electron 674.0000015 magnetization 54.1070540
augmentation part 200.9254999 magnetization 38.1799344
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.604350 electrons x Angstroem
Tr[quadrupol] -14400.027127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010685 eV
added-field ion interaction 21.755776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15195E+01 rms(broyden)= 0.15195E+01
rms(prec ) = 0.18028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6016
2.1081 0.7150 0.7150 0.5925 0.3662 0.3662 0.1330 0.2090 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.39727065
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399382.81351842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.25321146
PAW double counting = 62427.58466127 -60808.93375741
entropy T*S EENTRO = -0.01264012
eigenvalues EBANDS = -2479.34497824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.36082855 eV
energy without entropy = -374.34818844 energy(sigma->0) = -374.35661518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.3299333E+01 (-0.1171080E+00)
number of electron 674.0000014 magnetization 52.0733402
augmentation part 201.0230140 magnetization 36.0736266
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.604295 electrons x Angstroem
Tr[quadrupol] -14395.733270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010683 eV
added-field ion interaction 16.344804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11966E+01 rms(broyden)= 0.11965E+01
rms(prec ) = 0.13081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
2.0789 0.8867 0.8867 0.5482 0.5482 0.3538 0.3538 0.1330 0.2177 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.98630051
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399307.67128343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.07621712
PAW double counting = 62515.88777323 -60898.26207684
entropy T*S EENTRO = -0.00435889
eigenvalues EBANDS = -2548.18165536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.66016139 eV
energy without entropy = -377.65580250 energy(sigma->0) = -377.65870843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10796
total energy-change (2. order) :-0.6194089E+01 (-0.1375414E+00)
number of electron 674.0000014 magnetization 49.8751804
augmentation part 200.9300295 magnetization 34.8761246
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.659829 electrons x Angstroem
Tr[quadrupol] -14394.918361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012737 eV
added-field ion interaction 37.533732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15807E+01 rms(broyden)= 0.15806E+01
rms(prec ) = 0.19551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6267
1.7826 1.0552 1.0552 0.7203 0.7203 0.3464 0.3464 0.3227 0.1331 0.2212
0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.17317449
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399288.96064548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.93360389
PAW double counting = 62482.37054378 -60863.81621059
entropy T*S EENTRO = -0.02383119
eigenvalues EBANDS = -2592.03980727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.85425011 eV
energy without entropy = -383.83041892 energy(sigma->0) = -383.84630638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10829
total energy-change (2. order) :-0.2933341E+01 (-0.1313164E+00)
number of electron 674.0000014 magnetization 47.8029628
augmentation part 200.5907794 magnetization 32.2510026
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.626640 electrons x Angstroem
Tr[quadrupol] -14395.640134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011488 eV
added-field ion interaction 26.297493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11669E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.14617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
1.7203 1.7203 0.9360 0.7050 0.7050 0.5783 0.3463 0.3463 0.1331 0.2421
0.2091 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.93818522
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399335.67980048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21742970
PAW double counting = 62322.64178945 -60701.16376268
entropy T*S EENTRO = -0.00685415
eigenvalues EBANDS = -2538.24350003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.78759069 eV
energy without entropy = -386.78073655 energy(sigma->0) = -386.78530598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10725
total energy-change (2. order) :-0.3511524E+01 (-0.9402856E-01)
number of electron 674.0000014 magnetization 44.6668596
augmentation part 200.3762802 magnetization 29.9017472
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.634426 electrons x Angstroem
Tr[quadrupol] -14396.513704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011775 eV
added-field ion interaction 20.945558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84958E+00 rms(broyden)= 0.84956E+00
rms(prec ) = 0.10138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
1.9608 1.9608 1.0166 0.6868 0.6868 0.6849 0.3533 0.3533 0.3263 0.1331
0.2331 0.2104 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.58596232
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399366.66690957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.54430488
PAW double counting = 62311.43533206 -60689.17060661
entropy T*S EENTRO = -0.00994745
eigenvalues EBANDS = -2503.52617225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.29911435 eV
energy without entropy = -390.28916691 energy(sigma->0) = -390.29579854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.4390515E+01 (-0.1015457E+00)
number of electron 674.0000014 magnetization 41.8771228
augmentation part 200.3817600 magnetization 28.0080560
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.696155 electrons x Angstroem
Tr[quadrupol] -14396.439736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014178 eV
added-field ion interaction 20.906477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69403E+00 rms(broyden)= 0.69402E+00
rms(prec ) = 0.80049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6957
2.0946 2.0946 0.7271 0.7271 0.8868 0.8868 0.5191 0.3534 0.3534 0.3306
0.1331 0.2354 0.2108 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.54447830
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399364.08634083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.38158600
PAW double counting = 62366.49581599 -60744.92571682
entropy T*S EENTRO = -0.01181111
eigenvalues EBANDS = -2506.59656337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.68962957 eV
energy without entropy = -394.67781846 energy(sigma->0) = -394.68569253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2860204E+01 (-0.7638340E-01)
number of electron 674.0000014 magnetization 38.1269161
augmentation part 200.4455905 magnetization 25.2635558
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.728776 electrons x Angstroem
Tr[quadrupol] -14396.800676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015538 eV
added-field ion interaction 34.932546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68288E+00 rms(broyden)= 0.68287E+00
rms(prec ) = 0.78086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
2.2731 2.1905 1.0451 1.0451 0.7515 0.7515 0.4764 0.4764 0.3503 0.3503
0.1331 0.3018 0.2296 0.2103 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.56918765
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399353.41912428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.43517252
PAW double counting = 62367.94191058 -60746.81088088
entropy T*S EENTRO = -0.01638048
eigenvalues EBANDS = -2531.75864085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.54983347 eV
energy without entropy = -397.53345299 energy(sigma->0) = -397.54437331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11871
total energy-change (2. order) :-0.3222997E+01 (-0.1254841E+00)
number of electron 674.0000014 magnetization 35.3280585
augmentation part 200.4550142 magnetization 23.9205541
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.708537 electrons x Angstroem
Tr[quadrupol] -14397.161408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014687 eV
added-field ion interaction 36.076425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67639E+00 rms(broyden)= 0.67639E+00
rms(prec ) = 0.76950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
2.7725 2.0859 1.1898 1.1898 0.7257 0.7257 0.5714 0.5714 0.3505 0.3505
0.1331 0.3351 0.1866 0.2103 0.2380 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.71391789
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399352.53624603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.31000775
PAW double counting = 62327.43887070 -60706.35500970
entropy T*S EENTRO = -0.01539405
eigenvalues EBANDS = -2534.83789978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.77283096 eV
energy without entropy = -400.75743691 energy(sigma->0) = -400.76769961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11448
total energy-change (2. order) :-0.2318950E+01 (-0.7066435E-01)
number of electron 674.0000014 magnetization 30.0300175
augmentation part 200.3671807 magnetization 19.6252395
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.659112 electrons x Angstroem
Tr[quadrupol] -14397.603472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012709 eV
added-field ion interaction 31.593297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63487E+00 rms(broyden)= 0.63487E+00
rms(prec ) = 0.73210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
4.0640 2.1699 1.3882 1.3882 0.7096 0.7096 0.6857 0.6857 0.3516 0.3516
0.3915 0.1331 0.2935 0.2356 0.2097 0.1862 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.23276690
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399362.11026635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.68422689
PAW double counting = 62281.38348438 -60660.06433515
entropy T*S EENTRO = -0.01400802
eigenvalues EBANDS = -2521.71257143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.09178052 eV
energy without entropy = -403.07777250 energy(sigma->0) = -403.08711118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12655
total energy-change (2. order) :-0.4228554E+01 (-0.1842764E+00)
number of electron 674.0000014 magnetization 26.3601512
augmentation part 200.1531167 magnetization 18.0825613
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.478509 electrons x Angstroem
Tr[quadrupol] -14399.012236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006699 eV
added-field ion interaction 20.081035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72384E+00 rms(broyden)= 0.72383E+00
rms(prec ) = 0.88378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
4.9425 2.2870 1.4420 1.4420 0.7132 0.7132 0.7068 0.7068 0.4528 0.3514
0.3514 0.1331 0.3139 0.3139 0.2290 0.2108 0.1869 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.72651585
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399393.91269097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.60753733
PAW double counting = 62165.56306252 -60543.53729636
entropy T*S EENTRO = -0.02607398
eigenvalues EBANDS = -2480.25031137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.32033471 eV
energy without entropy = -407.29426073 energy(sigma->0) = -407.31164339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11924
total energy-change (2. order) :-0.1967548E+01 (-0.7690244E-01)
number of electron 674.0000014 magnetization 24.4768165
augmentation part 200.0345006 magnetization 17.9983929
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.305228 electrons x Angstroem
Tr[quadrupol] -14400.646698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002726 eV
added-field ion interaction 10.987795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75903E+00 rms(broyden)= 0.75902E+00
rms(prec ) = 0.93225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8351
5.0186 2.3081 1.4497 1.4497 0.7138 0.7138 0.7086 0.7086 0.4507 0.3514
0.3514 0.3135 0.3135 0.1331 0.2279 0.2110 0.1872 0.1905 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.63724874
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399423.45679127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13672014
PAW double counting = 62076.43644465 -60454.01322824
entropy T*S EENTRO = -0.02256857
eigenvalues EBANDS = -2442.51463054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28788283 eV
energy without entropy = -409.26531426 energy(sigma->0) = -409.28035997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.5994548E+00 (-0.1882188E-01)
number of electron 674.0000014 magnetization 23.6285482
augmentation part 199.9933031 magnetization 17.9885770
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.237784 electrons x Angstroem
Tr[quadrupol] -14402.287789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001654 eV
added-field ion interaction 18.492345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69716E+00 rms(broyden)= 0.69716E+00
rms(prec ) = 0.84540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
5.0467 2.3122 1.4526 1.4526 0.7127 0.7127 0.7079 0.7079 0.4396 0.3514
0.3514 0.3077 0.3077 0.1331 0.2285 0.2108 0.1871 0.1896 0.1868 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.14287014
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399440.08015228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.63137832
PAW double counting = 62028.57939461 -60405.97482807
entropy T*S EENTRO = -0.02001519
eigenvalues EBANDS = -2433.67490748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88733768 eV
energy without entropy = -409.86732249 energy(sigma->0) = -409.88066595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.4115877E+00 (-0.4249462E-02)
number of electron 674.0000014 magnetization 22.9502187
augmentation part 199.9804609 magnetization 17.7137302
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.223390 electrons x Angstroem
Tr[quadrupol] -14402.967871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001460 eV
added-field ion interaction 22.038532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67790E+00 rms(broyden)= 0.67789E+00
rms(prec ) = 0.81266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
5.0721 2.3142 1.4545 1.4545 0.7109 0.7109 0.7081 0.7081 0.3650 0.3650
0.4412 0.3514 0.3514 0.3116 0.3116 0.1331 0.2282 0.2110 0.1871 0.1926
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.68925185
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399447.09248155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.24893362
PAW double counting = 62012.64125192 -60390.00290744
entropy T*S EENTRO = -0.01892664
eigenvalues EBANDS = -2430.27296938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29892536 eV
energy without entropy = -410.27999872 energy(sigma->0) = -410.29261648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10653
total energy-change (2. order) :-0.3568257E+00 (-0.2149706E-02)
number of electron 674.0000014 magnetization 21.5615292
augmentation part 199.9727298 magnetization 16.6300562
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.147432 electrons x Angstroem
Tr[quadrupol] -14402.761947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000636 eV
added-field ion interaction 9.706206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71711E+00 rms(broyden)= 0.71711E+00
rms(prec ) = 0.87659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8404
5.3061 2.3260 1.4642 1.4642 0.9392 0.9392 0.7137 0.7137 0.7053 0.7053
0.4950 0.3513 0.3513 0.3403 0.3144 0.1331 0.2267 0.2267 0.2083 0.1880
0.1882 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.35774939
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399451.52734939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.97214910
PAW double counting = 62001.46208224 -60378.81522783
entropy T*S EENTRO = -0.01578859
eigenvalues EBANDS = -2413.59828823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65575104 eV
energy without entropy = -410.63996245 energy(sigma->0) = -410.65048818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.1860471E+00 (-0.4030210E-02)
number of electron 674.0000014 magnetization 20.4871968
augmentation part 199.9600773 magnetization 16.1920835
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.084865 electrons x Angstroem
Tr[quadrupol] -14403.344845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction 4.067867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70746E+00 rms(broyden)= 0.70746E+00
rms(prec ) = 0.85926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8562
5.4573 2.3234 1.4663 1.4663 1.3103 1.3103 0.7185 0.7185 0.7074 0.7074
0.5032 0.3513 0.3513 0.3271 0.3271 0.1331 0.2682 0.2682 0.2298 0.2104
0.1867 0.1886 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.71983582
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399460.39245962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.79248153
PAW double counting = 61982.47167892 -60359.83730490
entropy T*S EENTRO = -0.01347545
eigenvalues EBANDS = -2399.09147670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84179813 eV
energy without entropy = -410.82832268 energy(sigma->0) = -410.83730631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10900
total energy-change (2. order) :-0.2107365E+00 (-0.1853754E-02)
number of electron 674.0000014 magnetization 21.4881053
augmentation part 199.9501462 magnetization 17.6996818
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.055021 electrons x Angstroem
Tr[quadrupol] -14403.779119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 2.144845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67086E+00 rms(broyden)= 0.67086E+00
rms(prec ) = 0.79910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
5.4694 2.3300 1.4721 1.4721 0.8670 1.0387 1.0387 0.7169 0.7169 0.7048
0.7048 0.5259 0.3513 0.3513 0.3399 0.3399 0.1331 0.2708 0.2708 0.2312
0.2102 0.1864 0.1883 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.79693629
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399467.06914904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53315739
PAW double counting = 61971.44371602 -60348.82543966
entropy T*S EENTRO = -0.01104659
eigenvalues EBANDS = -2390.42963134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05253466 eV
energy without entropy = -411.04148807 energy(sigma->0) = -411.04885247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10406
total energy-change (2. order) : 0.3700908E-01 (-0.9346786E-03)
number of electron 674.0000014 magnetization 21.3040350
augmentation part 199.9591367 magnetization 17.0525358
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.078468 electrons x Angstroem
Tr[quadrupol] -14403.363581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction 2.824752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68527E+00 rms(broyden)= 0.68527E+00
rms(prec ) = 0.82056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7936
5.4737 2.3275 1.4707 1.4707 1.0159 1.0159 0.7163 0.7163 0.7047 0.7047
0.5254 0.3320 0.3320 0.3513 0.3513 0.3393 0.3393 0.1331 0.2727 0.2668
0.2313 0.2102 0.1863 0.1882 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47675211
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399462.73764023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.59949802
PAW double counting = 61980.00166895 -60357.38470741
entropy T*S EENTRO = -0.01404631
eigenvalues EBANDS = -2395.46597298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01552558 eV
energy without entropy = -411.00147928 energy(sigma->0) = -411.01084348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.3599583E-01 (-0.7641966E-04)
number of electron 674.0000014 magnetization 16.9177793
augmentation part 199.9575523 magnetization 12.7504935
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.072790 electrons x Angstroem
Tr[quadrupol] -14403.430339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 2.403174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68821E+00 rms(broyden)= 0.68821E+00
rms(prec ) = 0.82536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
5.9561 2.8184 2.8184 2.2619 1.4307 1.4307 0.8129 0.8129 0.7325 0.7325
0.6864 0.6864 0.5392 0.3513 0.3513 0.3465 0.3465 0.1331 0.2930 0.2486
0.2320 0.2102 0.1900 0.1871 0.1852 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.05519859
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399463.21804875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.56472520
PAW double counting = 61978.95251432 -60356.33784967
entropy T*S EENTRO = -0.01353152
eigenvalues EBANDS = -2394.56345184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05152141 eV
energy without entropy = -411.03798989 energy(sigma->0) = -411.04701090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16504
total energy-change (2. order) :-0.5399527E+00 (-0.1187128E-01)
number of electron 674.0000014 magnetization 6.3529843
augmentation part 199.9867165 magnetization 3.6620417
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.027162 electrons x Angstroem
Tr[quadrupol] -14404.602275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.734667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69881E+00 rms(broyden)= 0.69881E+00
rms(prec ) = 0.87385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
9.6746 3.8677 3.8677 2.1204 1.4188 1.4188 0.9209 0.9209 0.7279 0.7279
0.6510 0.6282 0.6282 0.3513 0.3513 0.4401 0.3808 0.1331 0.3047 0.2943
0.2414 0.2333 0.2101 0.1862 0.1881 0.1664 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.91749134
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399471.51224288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.04419130
PAW double counting = 61957.83109789 -60335.37322401
entropy T*S EENTRO = 0.00098854
eigenvalues EBANDS = -2383.00869857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59147412 eV
energy without entropy = -411.59246266 energy(sigma->0) = -411.59180364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17822
total energy-change (2. order) :-0.3426355E+00 (-0.5412145E-01)
number of electron 674.0000014 magnetization 6.2139900
augmentation part 200.0805565 magnetization 5.5571666
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.208292 electrons x Angstroem
Tr[quadrupol] -14407.753014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001269 eV
added-field ion interaction -6.255296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62777E+00 rms(broyden)= 0.62777E+00
rms(prec ) = 0.79243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
11.3694 3.3607 3.3607 2.0928 1.5408 1.5408 0.7276 0.7276 0.8663 0.8288
0.8288 0.6395 0.6395 0.5138 0.3513 0.3513 0.3799 0.1331 0.3299 0.2998
0.2777 0.2442 0.2328 0.2102 0.1862 0.1881 0.1662 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.39561467
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399499.72481256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58449810
PAW double counting = 61920.51013372 -60298.51790528
entropy T*S EENTRO = 0.00451014
eigenvalues EBANDS = -2348.69507071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93410966 eV
energy without entropy = -411.93861980 energy(sigma->0) = -411.93561304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17180
total energy-change (2. order) :-0.1322211E+01 (-0.1944002E-01)
number of electron 674.0000014 magnetization 5.1260020
augmentation part 199.9847756 magnetization 4.4125542
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.252137 electrons x Angstroem
Tr[quadrupol] -14409.172353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001860 eV
added-field ion interaction -8.324289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35119E+00 rms(broyden)= 0.35118E+00
rms(prec ) = 0.40677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
13.6625 3.2167 3.2167 2.1409 1.6863 1.6863 0.9308 0.9308 0.7258 0.7258
0.7498 0.7498 0.6181 0.6181 0.5562 0.3513 0.3513 0.3641 0.3420 0.1331
0.2982 0.2605 0.2428 0.2330 0.2102 0.1881 0.1862 0.1661 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32603083
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399527.42993337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24211625
PAW double counting = 61913.54983386 -60291.49742588
entropy T*S EENTRO = 0.00185916
eigenvalues EBANDS = -2318.95772330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.25632019 eV
energy without entropy = -413.25817935 energy(sigma->0) = -413.25693991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17464
total energy-change (2. order) :-0.2133039E+01 (-0.2450278E-01)
number of electron 674.0000014 magnetization 2.6653472
augmentation part 199.9419370 magnetization 2.0817105
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.365765 electrons x Angstroem
Tr[quadrupol] -14410.893583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003914 eV
added-field ion interaction -9.893100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32387E+00 rms(broyden)= 0.32386E+00
rms(prec ) = 0.35071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
15.6103 3.2784 3.2784 2.1384 1.7334 1.7334 0.9228 0.9228 0.8653 0.8653
0.7269 0.7269 0.5969 0.5969 0.5647 0.3513 0.3513 0.3688 0.3688 0.1331
0.2995 0.2874 0.2421 0.2332 0.2102 0.2208 0.1862 0.1881 0.1660 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.75516540
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399551.19568926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26630458
PAW double counting = 61875.81638323 -60253.62521776
entropy T*S EENTRO = 0.00473458
eigenvalues EBANDS = -2293.91996181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38935878 eV
energy without entropy = -415.39409336 energy(sigma->0) = -415.39093697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16655
total energy-change (2. order) :-0.4050200E+00 (-0.9038786E-02)
number of electron 674.0000014 magnetization 0.6180646
augmentation part 199.9695035 magnetization 0.5167206
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.465932 electrons x Angstroem
Tr[quadrupol] -14412.264522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006351 eV
added-field ion interaction -11.212219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32519E+00 rms(broyden)= 0.32518E+00
rms(prec ) = 0.37701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
17.3019 3.2821 3.2821 2.0857 1.7966 1.7966 0.9976 0.9976 0.8804 0.8804
0.7279 0.7279 0.6229 0.6229 0.6282 0.4666 0.3513 0.3513 0.3729 0.3205
0.2994 0.1331 0.2521 0.2434 0.2329 0.2102 0.1862 0.1880 0.1660 0.1695
0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.43361001
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399563.70376986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83319044
PAW double counting = 61855.44236954 -60233.36692045
entropy T*S EENTRO = 0.00556208
eigenvalues EBANDS = -2279.94734285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79437883 eV
energy without entropy = -415.79994091 energy(sigma->0) = -415.79623285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15895
total energy-change (2. order) : 0.1335562E+00 (-0.5254841E-02)
number of electron 674.0000014 magnetization 0.3033061
augmentation part 200.0088965 magnetization 0.6243477
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.547055 electrons x Angstroem
Tr[quadrupol] -14413.099425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008755 eV
added-field ion interaction -13.164364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30887E+00 rms(broyden)= 0.30887E+00
rms(prec ) = 0.36316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
18.4544 3.2834 3.2834 1.9785 1.9785 1.8659 1.0841 1.0841 0.9508 0.9508
0.7267 0.7267 0.7224 0.6561 0.6561 0.4960 0.3513 0.3513 0.3755 0.3507
0.1331 0.3131 0.2947 0.2521 0.2434 0.2330 0.2102 0.1862 0.1881 0.1688
0.1668 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.47906075
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399567.35822129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86946305
PAW double counting = 61857.08857728 -60235.26658884
entropy T*S EENTRO = 0.00578783
eigenvalues EBANDS = -2273.98782369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66082265 eV
energy without entropy = -415.66661048 energy(sigma->0) = -415.66275193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15542
total energy-change (2. order) :-0.4300759E+00 (-0.6235856E-02)
number of electron 674.0000014 magnetization 1.4001244
augmentation part 200.0267243 magnetization 1.7431632
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.589518 electrons x Angstroem
Tr[quadrupol] -14413.127556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010167 eV
added-field ion interaction -14.186208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24176E+00 rms(broyden)= 0.24175E+00
rms(prec ) = 0.27510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
19.1077 3.4225 3.4225 2.2080 2.2080 1.4773 1.3711 1.3711 0.8900 0.8900
0.7265 0.7265 0.7322 0.6710 0.6710 0.5026 0.5026 0.3513 0.3513 0.3642
0.3470 0.1331 0.3022 0.2881 0.2330 0.2443 0.2443 0.2102 0.1862 0.1881
0.1693 0.1661 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45580455
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399560.00292174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34262729
PAW double counting = 61891.66302718 -60270.21949038
entropy T*S EENTRO = 0.00572199
eigenvalues EBANDS = -2279.84458968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09089852 eV
energy without entropy = -416.09662051 energy(sigma->0) = -416.09280585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15284
total energy-change (2. order) :-0.6521391E+00 (-0.3957097E-02)
number of electron 674.0000014 magnetization 2.1164520
augmentation part 200.0330968 magnetization 2.1643338
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.565146 electrons x Angstroem
Tr[quadrupol] -14411.623073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009344 eV
added-field ion interaction -32.147777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18052E+00 rms(broyden)= 0.18052E+00
rms(prec ) = 0.20393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
19.9511 3.4087 3.4087 2.3091 2.3091 1.5161 1.5161 1.3497 0.8941 0.8941
0.7266 0.7266 0.6952 0.6952 0.5905 0.5905 0.5953 0.3513 0.3513 0.3753
0.3753 0.1331 0.3145 0.2970 0.2645 0.2329 0.2408 0.2408 0.2102 0.1862
0.1881 0.1694 0.1661 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.49505920
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399541.78555864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61612533
PAW double counting = 61925.93310338 -60304.72852111
entropy T*S EENTRO = 0.00484846
eigenvalues EBANDS = -2279.78701652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74303764 eV
energy without entropy = -416.74788610 energy(sigma->0) = -416.74465379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13921
total energy-change (2. order) :-0.2691634E+00 (-0.1546107E-02)
number of electron 674.0000014 magnetization 1.9446902
augmentation part 200.0493604 magnetization 1.7986986
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.518630 electrons x Angstroem
Tr[quadrupol] -14411.316463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007869 eV
added-field ion interaction -20.217381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16629E+00 rms(broyden)= 0.16629E+00
rms(prec ) = 0.19679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
20.6821 3.2841 3.2841 2.3707 2.3707 1.5415 1.5415 1.3305 0.9127 0.9127
0.7268 0.7268 0.6989 0.6989 0.6278 0.6278 0.5680 0.3513 0.3513 0.4538
0.3638 0.3638 0.1331 0.3106 0.2971 0.2508 0.2433 0.2102 0.2325 0.2275
0.1862 0.1881 0.1694 0.1661 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.42693014
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399521.87581888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27923920
PAW double counting = 61936.67187530 -60315.52211420
entropy T*S EENTRO = 0.00341575
eigenvalues EBANDS = -2311.50465062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01220105 eV
energy without entropy = -417.01561680 energy(sigma->0) = -417.01333963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12150
total energy-change (2. order) :-0.6326786E-01 (-0.5711288E-03)
number of electron 674.0000014 magnetization 1.6976495
augmentation part 200.0669326 magnetization 1.5761023
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.481755 electrons x Angstroem
Tr[quadrupol] -14411.120070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006790 eV
added-field ion interaction -14.467744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16617E+00 rms(broyden)= 0.16617E+00
rms(prec ) = 0.20714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
21.3332 3.1699 3.1699 2.4517 2.4517 1.5482 1.5482 1.3546 0.9811 0.9811
0.7271 0.7271 0.7360 0.7360 0.6928 0.6928 0.5403 0.5403 0.3513 0.3513
0.3794 0.3794 0.1331 0.3205 0.2989 0.2666 0.2331 0.2432 0.2409 0.2102
0.1862 0.1881 0.1972 0.1694 0.1661 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.17764596
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399510.22023069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15929100
PAW double counting = 61937.13888426 -60316.01594093
entropy T*S EENTRO = 0.00341319
eigenvalues EBANDS = -2328.82745395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07546890 eV
energy without entropy = -417.07888210 energy(sigma->0) = -417.07660663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12079
total energy-change (2. order) :-0.4130827E-02 (-0.6042421E-03)
number of electron 674.0000014 magnetization 1.6003725
augmentation part 200.0879975 magnetization 1.5141959
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.436681 electrons x Angstroem
Tr[quadrupol] -14410.606678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005579 eV
added-field ion interaction -11.811225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15330E+00 rms(broyden)= 0.15330E+00
rms(prec ) = 0.19886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
21.7814 3.1212 3.1212 2.5278 2.5278 1.5808 1.5808 1.4540 1.0993 1.0993
0.7269 0.7269 0.7988 0.7988 0.6990 0.6990 0.5420 0.5420 0.5255 0.3513
0.3513 0.3658 0.3658 0.1331 0.3098 0.2964 0.2576 0.2102 0.2431 0.2328
0.2350 0.1862 0.1881 0.1629 0.1662 0.1695 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.83537637
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399494.34503623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07602230
PAW double counting = 61938.67890168 -60317.59561817
entropy T*S EENTRO = 0.00284192
eigenvalues EBANDS = -2347.24100985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07959973 eV
energy without entropy = -417.08244165 energy(sigma->0) = -417.08054704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12289
total energy-change (2. order) :-0.2279634E-01 (-0.6529925E-03)
number of electron 674.0000014 magnetization 1.9556206
augmentation part 200.1112551 magnetization 1.8597967
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.386127 electrons x Angstroem
Tr[quadrupol] -14409.328724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004362 eV
added-field ion interaction -19.660340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12634E+00 rms(broyden)= 0.12634E+00
rms(prec ) = 0.16500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
21.5637 3.1163 3.1163 2.2859 2.2859 1.7938 1.7938 1.8078 1.1197 1.1197
0.7267 0.7267 0.8350 0.8350 0.7415 0.7415 0.5980 0.5980 0.5370 0.3513
0.3513 0.3984 0.3675 0.3433 0.1331 0.3058 0.2939 0.2549 0.2102 0.2432
0.2330 0.2326 0.1862 0.1881 0.1629 0.1695 0.1661 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.98747774
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399471.63599339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95536307
PAW double counting = 61942.56927091 -60321.53088721
entropy T*S EENTRO = 0.00231479
eigenvalues EBANDS = -2361.95886423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10239607 eV
energy without entropy = -417.10471086 energy(sigma->0) = -417.10316766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12862
total energy-change (2. order) :-0.1007825E+00 (-0.9553827E-03)
number of electron 674.0000014 magnetization 1.9246498
augmentation part 200.1260807 magnetization 1.7039797
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.319199 electrons x Angstroem
Tr[quadrupol] -14408.211969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002981 eV
added-field ion interaction -12.443105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91010E-01 rms(broyden)= 0.91008E-01
rms(prec ) = 0.10879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
21.4765 3.0214 3.0214 2.6741 2.4920 2.4920 1.6810 1.6810 1.0916 1.0916
0.8937 0.8937 0.7266 0.7266 0.7521 0.7521 0.6444 0.6444 0.5191 0.5191
0.3513 0.3513 0.3759 0.3759 0.1331 0.3285 0.3053 0.2936 0.2546 0.2102
0.2433 0.2329 0.2329 0.1862 0.1881 0.1629 0.1695 0.1662 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.20609369
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399440.87395086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76614047
PAW double counting = 61947.22361420 -60326.16135282
entropy T*S EENTRO = 0.00216346
eigenvalues EBANDS = -2399.87480899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20317859 eV
energy without entropy = -417.20534205 energy(sigma->0) = -417.20389974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13251
total energy-change (2. order) :-0.1400860E+00 (-0.1131569E-02)
number of electron 674.0000014 magnetization 1.4615045
augmentation part 200.1477198 magnetization 1.1951144
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.217373 electrons x Angstroem
Tr[quadrupol] -14406.335071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001382 eV
added-field ion interaction -10.419374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59819E-01 rms(broyden)= 0.59815E-01
rms(prec ) = 0.62594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
21.7102 2.9854 2.9854 2.9190 2.8160 2.8160 1.6272 1.6272 1.1522 1.1522
0.9315 0.9315 0.7267 0.7267 0.6910 0.6910 0.6896 0.6896 0.5599 0.5599
0.3513 0.3513 0.4535 0.3645 0.3645 0.1331 0.3251 0.3023 0.2918 0.2545
0.2432 0.2102 0.2330 0.2327 0.1862 0.1881 0.1629 0.1695 0.1661 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.23142335
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399399.59739877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52069526
PAW double counting = 61955.13499198 -60334.05472086
entropy T*S EENTRO = 0.00202133
eigenvalues EBANDS = -2443.08919915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34326460 eV
energy without entropy = -417.34528593 energy(sigma->0) = -417.34393838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12299
total energy-change (2. order) :-0.8000287E-01 (-0.6577235E-03)
number of electron 674.0000014 magnetization 1.0635617
augmentation part 200.1700043 magnetization 0.8653902
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.136750 electrons x Angstroem
Tr[quadrupol] -14405.039500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000547 eV
added-field ion interaction -6.146849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40796E-01 rms(broyden)= 0.40792E-01
rms(prec ) = 0.43828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
22.0096 2.9873 2.9873 3.3554 2.8562 2.8562 1.5321 1.5321 1.3811 1.3811
0.9331 0.9331 0.7267 0.7267 0.6910 0.6910 0.7187 0.7187 0.6062 0.6062
0.5473 0.3513 0.3513 0.3744 0.3744 0.3428 0.1331 0.3054 0.2961 0.2816
0.2543 0.2102 0.2432 0.2328 0.2328 0.1862 0.1881 0.1629 0.1695 0.1661
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.50478329
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399367.04228306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35497108
PAW double counting = 61962.38323654 -60341.33393583
entropy T*S EENTRO = 0.00194031
eigenvalues EBANDS = -2479.80090206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42326747 eV
energy without entropy = -417.42520778 energy(sigma->0) = -417.42391424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11527
total energy-change (2. order) :-0.1668867E-01 (-0.3773899E-03)
number of electron 674.0000014 magnetization 0.8481788
augmentation part 200.1869567 magnetization 0.7194697
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.085644 electrons x Angstroem
Tr[quadrupol] -14404.194769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -3.594137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34443E-01 rms(broyden)= 0.34441E-01
rms(prec ) = 0.37001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
22.0679 3.8790 2.9903 2.9903 2.7989 2.7989 2.0110 1.4353 1.4353 1.2703
0.9334 0.9334 0.7267 0.7267 0.6896 0.6896 0.7277 0.7277 0.6398 0.6398
0.5598 0.3513 0.3513 0.4513 0.3701 0.3701 0.1331 0.3288 0.3074 0.2943
0.2102 0.2621 0.2536 0.2432 0.2328 0.2328 0.1862 0.1881 0.1629 0.1695
0.1661 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05782868
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399346.25408208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28133774
PAW double counting = 61969.08992341 -60348.10812627
entropy T*S EENTRO = 0.00156397
eigenvalues EBANDS = -2503.01732385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43995614 eV
energy without entropy = -417.44152011 energy(sigma->0) = -417.44047746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11589
total energy-change (2. order) :-0.1530721E-01 (-0.3731218E-03)
number of electron 674.0000014 magnetization 0.6461514
augmentation part 200.1989147 magnetization 0.5491810
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.039153 electrons x Angstroem
Tr[quadrupol] -14403.349216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -1.526275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30936E-01 rms(broyden)= 0.30934E-01
rms(prec ) = 0.33095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
22.0090 5.8697 2.9983 2.9983 2.6956 2.6956 2.5061 1.5525 1.5525 1.0761
1.0761 0.9608 0.9608 0.7267 0.7267 0.7108 0.7108 0.7329 0.7329 0.6172
0.6172 0.5520 0.3513 0.3513 0.3912 0.3594 0.3594 0.1331 0.3143 0.3033
0.2921 0.2102 0.2547 0.2432 0.2454 0.2328 0.2328 0.1862 0.1881 0.1629
0.1695 0.1661 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12585980
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399327.01908696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22296962
PAW double counting = 61977.76963371 -60356.86419253
entropy T*S EENTRO = 0.00152425
eigenvalues EBANDS = -2524.20089350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45526335 eV
energy without entropy = -417.45678760 energy(sigma->0) = -417.45577144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13166
total energy-change (2. order) :-0.8437899E-01 (-0.1352131E-02)
number of electron 674.0000014 magnetization 0.3664347
augmentation part 200.2101655 magnetization 0.2812989
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.042025 electrons x Angstroem
Tr[quadrupol] -14401.736171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.512830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38022E-01 rms(broyden)= 0.38019E-01
rms(prec ) = 0.41569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
22.2483 7.7054 3.0079 3.0079 2.7734 2.7734 2.3706 1.5778 1.5778 1.1516
1.1516 0.9704 0.9704 0.7267 0.7267 0.7783 0.7783 0.7089 0.7089 0.5999
0.5999 0.5638 0.5174 0.3513 0.3513 0.3725 0.3725 0.3505 0.1331 0.3133
0.3005 0.2924 0.2102 0.2546 0.2328 0.2328 0.2430 0.2430 0.1862 0.1881
0.1629 0.1695 0.1661 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16495826
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399292.87943936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08906980
PAW double counting = 61992.84697102 -60372.03772599
entropy T*S EENTRO = 0.00100410
eigenvalues EBANDS = -2561.23340244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53964234 eV
energy without entropy = -417.54064644 energy(sigma->0) = -417.53997704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11642
total energy-change (2. order) :-0.1114948E+00 (-0.3605728E-03)
number of electron 674.0000014 magnetization -0.1921247
augmentation part 200.2111418 magnetization -0.2312418
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.061954 electrons x Angstroem
Tr[quadrupol] -14401.188885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 2.230264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32686E-01 rms(broyden)= 0.32685E-01
rms(prec ) = 0.36556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
23.0699 5.9747 3.0757 3.0757 2.6408 2.6408 1.5720 1.5720 1.3579 0.9516
0.9516 0.8594 0.6890 0.6890 0.6980 0.6980 0.5822 0.5822 0.4586 0.4586
0.3943 0.3575 0.3575 0.3278 0.3278 0.1533 0.3009 0.2948 0.1630 0.1695
0.1676 0.1801 0.1953 0.1890 0.2706 0.2567 0.2278 0.2328 0.2433 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88233183
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399281.30772742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96276108
PAW double counting = 61993.55856099 -60372.75844317
entropy T*S EENTRO = 0.00084825
eigenvalues EBANDS = -2573.49839098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65113715 eV
energy without entropy = -417.65198540 energy(sigma->0) = -417.65141990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11922
total energy-change (2. order) :-0.1583016E-01 (-0.4245444E-03)
number of electron 674.0000014 magnetization -0.0605127
augmentation part 200.1985728 magnetization 0.0321623
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.005796 electrons x Angstroem
Tr[quadrupol] -14402.036367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.208647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22567E-01 rms(broyden)= 0.22564E-01
rms(prec ) = 0.24161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
22.7382 6.9683 3.0795 3.0795 2.7263 2.2920 1.6331 1.6331 1.5982 0.9523
0.9523 0.8860 0.8860 0.6960 0.6960 0.6068 0.6068 0.5521 0.5521 0.4373
0.4373 0.3736 0.3567 0.3567 0.3236 0.2313 0.2313 0.1607 0.1628 0.1695
0.1678 0.1846 0.1891 0.3028 0.2947 0.2784 0.2232 0.2545 0.2329 0.2443
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44353225
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399300.43256563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98433051
PAW double counting = 61977.51792112 -60356.63817639
entropy T*S EENTRO = 0.00144079
eigenvalues EBANDS = -2552.05237223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66696731 eV
energy without entropy = -417.66840810 energy(sigma->0) = -417.66744758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.3233342E-01 (-0.8040555E-04)
number of electron 674.0000014 magnetization 0.0697220
augmentation part 200.1945760 magnetization 0.1248987
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.001464 electrons x Angstroem
Tr[quadrupol] -14401.824856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.052717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14218E-01 rms(broyden)= 0.14218E-01
rms(prec ) = 0.15262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
22.4902 7.8600 3.0832 3.0832 2.7871 2.0817 2.0817 1.6239 1.6239 0.9542
0.9542 0.9910 0.9910 0.7005 0.7005 0.6290 0.6290 0.5730 0.5730 0.4411
0.4411 0.3819 0.3819 0.3545 0.3545 0.3032 0.3032 0.2901 0.2616 0.2616
0.1608 0.1628 0.1695 0.1678 0.1845 0.1892 0.2174 0.2578 0.2332 0.2422
0.2422 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59946301
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399297.12180390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95857552
PAW double counting = 61978.59533079 -60357.69463176
entropy T*S EENTRO = 0.00135070
eigenvalues EBANDS = -2555.54650735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69930073 eV
energy without entropy = -417.70065143 energy(sigma->0) = -417.69975097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.2124530E-01 (-0.7152524E-04)
number of electron 674.0000014 magnetization 0.0044934
augmentation part 200.1894961 magnetization 0.0246983
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.002849 electrons x Angstroem
Tr[quadrupol] -14401.709095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.111065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91265E-02 rms(broyden)= 0.91262E-02
rms(prec ) = 0.99067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
22.6325 8.4312 3.0795 3.0795 2.8328 2.3423 2.3423 1.5409 1.5409 0.9457
0.9457 1.0058 1.0058 0.7050 0.7050 0.7234 0.6067 0.5962 0.5962 0.5491
0.4619 0.4619 0.3829 0.3593 0.3593 0.3260 0.3049 0.3049 0.2987 0.2805
0.1562 0.1628 0.1779 0.1695 0.1677 0.1953 0.1890 0.2572 0.2526 0.2282
0.2326 0.2429 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54111486
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399296.13364889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94794315
PAW double counting = 61979.81805026 -60358.89931613
entropy T*S EENTRO = 0.00135196
eigenvalues EBANDS = -2556.50496350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72054603 eV
energy without entropy = -417.72189799 energy(sigma->0) = -417.72099668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.2995028E-01 (-0.3683168E-04)
number of electron 674.0000014 magnetization -0.0821100
augmentation part 200.1886220 magnetization -0.0550901
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.013399 electrons x Angstroem
Tr[quadrupol] -14401.678544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.522320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87934E-02 rms(broyden)= 0.87928E-02
rms(prec ) = 0.11203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
22.7345 9.0143 3.0689 3.0689 2.8485 2.4590 2.4590 1.5370 1.5370 1.1728
0.9497 0.9497 0.9710 0.9710 0.7124 0.7124 0.6226 0.6226 0.6010 0.5406
0.4672 0.4672 0.4477 0.3765 0.3585 0.3585 0.1532 0.1628 0.1765 0.1694
0.1677 0.1941 0.1890 0.3101 0.3045 0.3045 0.2978 0.2805 0.2566 0.2282
0.2326 0.2484 0.2428 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.12985478
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399296.08563817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91913876
PAW double counting = 61978.76054302 -60357.83543823
entropy T*S EENTRO = 0.00138676
eigenvalues EBANDS = -2556.14926548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75049631 eV
energy without entropy = -417.75188307 energy(sigma->0) = -417.75095856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10683
total energy-change (2. order) :-0.3695529E-01 (-0.2353849E-04)
number of electron 674.0000014 magnetization -0.0377562
augmentation part 200.1897384 magnetization 0.0009884
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.023297 electrons x Angstroem
Tr[quadrupol] -14401.675182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.908177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12165E-01 rms(broyden)= 0.12164E-01
rms(prec ) = 0.16504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
16.4985 7.3847 3.1613 3.1613 2.5458 2.1644 2.1644 1.4367 1.0303 0.9838
0.9838 0.9436 0.9436 0.9043 0.7252 0.5762 0.5460 0.5460 0.5060 0.4300
0.1034 0.3834 0.3708 0.3436 0.3436 0.1630 0.1676 0.1694 0.1759 0.1887
0.2026 0.3156 0.3021 0.2891 0.2891 0.2326 0.2553 0.2399 0.2439 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74398705
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399296.24158076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87954067
PAW double counting = 61977.26127351 -60356.33784946
entropy T*S EENTRO = 0.00142398
eigenvalues EBANDS = -2555.60316886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78745160 eV
energy without entropy = -417.78887558 energy(sigma->0) = -417.78792626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) :-0.2220406E-01 (-0.1069225E-04)
number of electron 674.0000014 magnetization 0.0024511
augmentation part 200.1897282 magnetization 0.0267073
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.024623 electrons x Angstroem
Tr[quadrupol] -14401.653831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.959862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65644E-02 rms(broyden)= 0.65641E-02
rms(prec ) = 0.80657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
16.8959 7.5080 3.1611 3.1611 2.5460 2.1877 2.1877 1.5306 1.5306 0.9481
0.9481 0.9302 0.9302 0.9720 0.7600 0.5746 0.5746 0.5812 0.4893 0.4893
0.1026 0.4086 0.3811 0.3613 0.3613 0.1629 0.1676 0.1693 0.1743 0.2027
0.1887 0.3205 0.3205 0.2998 0.2923 0.2807 0.2554 0.2326 0.2395 0.2440
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69230038
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399296.29639900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85816627
PAW double counting = 61977.26837529 -60356.34947603
entropy T*S EENTRO = 0.00143204
eigenvalues EBANDS = -2555.49297687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80965566 eV
energy without entropy = -417.81108769 energy(sigma->0) = -417.81013300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.1645565E-01 (-0.1053919E-04)
number of electron 674.0000014 magnetization 0.0048370
augmentation part 200.1884472 magnetization 0.0152674
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.030773 electrons x Angstroem
Tr[quadrupol] -14401.680140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.291405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37230E-02 rms(broyden)= 0.37226E-02
rms(prec ) = 0.45557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
16.9921 7.9461 3.1975 3.1975 2.4957 2.3745 2.3745 1.8023 1.5434 0.9944
0.9450 0.9450 0.9397 0.9397 0.8080 0.5992 0.5634 0.5634 0.5206 0.5112
0.0921 0.4203 0.4101 0.3777 0.3777 0.3526 0.3343 0.1627 0.1675 0.1675
0.1693 0.1883 0.2017 0.3103 0.2984 0.2907 0.2720 0.2553 0.2327 0.2473
0.2442 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36074750
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399297.48386098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84531414
PAW double counting = 61977.52542511 -60356.60873675
entropy T*S EENTRO = 0.00144053
eigenvalues EBANDS = -2553.97536311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82611130 eV
energy without entropy = -417.82755184 energy(sigma->0) = -417.82659148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8783
total energy-change (2. order) :-0.1027213E-01 (-0.6244689E-05)
number of electron 674.0000014 magnetization 0.0058131
augmentation part 200.1882546 magnetization 0.0116625
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.037484 electrons x Angstroem
Tr[quadrupol] -14401.722902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.573070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26051E-02 rms(broyden)= 0.26047E-02
rms(prec ) = 0.28587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
16.9921 8.5298 3.2350 3.2350 2.5730 2.5730 2.4169 1.9751 1.2888 1.1011
0.9663 0.9663 0.9388 0.9388 0.9435 0.6312 0.6312 0.5654 0.5654 0.5467
0.5467 0.0846 0.4099 0.3792 0.3710 0.3710 0.3320 0.3320 0.1627 0.1671
0.1671 0.1693 0.2015 0.1882 0.3043 0.2973 0.2910 0.2328 0.2661 0.2553
0.2397 0.2440 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.07906863
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399298.69522039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83659055
PAW double counting = 61976.99809945 -60356.08289009
entropy T*S EENTRO = 0.00141590
eigenvalues EBANDS = -2552.48236974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83638343 eV
energy without entropy = -417.83779933 energy(sigma->0) = -417.83685540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7941
total energy-change (2. order) :-0.3321385E-02 (-0.3582698E-05)
number of electron 674.0000014 magnetization 0.0133129
augmentation part 200.1881242 magnetization 0.0164238
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.041483 electrons x Angstroem
Tr[quadrupol] -14401.749876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.740891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24796E-02 rms(broyden)= 0.24793E-02
rms(prec ) = 0.28239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
16.9928 9.1714 3.2178 3.2178 2.7470 2.7470 2.3525 2.0429 1.4127 1.4127
0.9936 0.9759 0.9759 0.9253 0.9253 0.6880 0.6880 0.5651 0.5651 0.5381
0.5381 0.0788 0.4103 0.3928 0.3694 0.3694 0.3576 0.1626 0.1668 0.1668
0.1693 0.2014 0.1881 0.3308 0.3164 0.3018 0.2911 0.2842 0.2618 0.2328
0.2553 0.2467 0.2438 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91123865
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399299.50149744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83436263
PAW double counting = 61976.63468448 -60355.71940470
entropy T*S EENTRO = 0.00140935
eigenvalues EBANDS = -2551.50942005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83970482 eV
energy without entropy = -417.84111417 energy(sigma->0) = -417.84017460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7440
total energy-change (2. order) :-0.1881006E-02 (-0.2646505E-05)
number of electron 674.0000014 magnetization 0.0195542
augmentation part 200.1878773 magnetization 0.0189054
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.044911 electrons x Angstroem
Tr[quadrupol] -14401.775078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -1.884720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19377E-02 rms(broyden)= 0.19374E-02
rms(prec ) = 0.23728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
13.0606 8.7682 2.4546 2.4546 2.8334 2.8334 1.9511 1.5500 1.5500 1.1311
0.7937 0.7937 0.7940 0.7472 0.6486 0.6486 0.6298 0.0686 0.5081 0.5081
0.4219 0.3857 0.3857 0.3805 0.1882 0.1625 0.1670 0.1670 0.1693 0.3423
0.3351 0.3097 0.2961 0.2325 0.2394 0.2463 0.2463 0.2557 0.2557 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76740066
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399300.35524850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83469863
PAW double counting = 61976.59409252 -60355.67853536
entropy T*S EENTRO = 0.00139604
eigenvalues EBANDS = -2550.51431207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84158582 eV
energy without entropy = -417.84298186 energy(sigma->0) = -417.84205117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) :-0.6373367E-03 (-0.1027132E-05)
number of electron 674.0000014 magnetization 0.0049975
augmentation part 200.1875706 magnetization 0.0021978
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.045882 electrons x Angstroem
Tr[quadrupol] -14401.793037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -1.651671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14384E-02 rms(broyden)= 0.14381E-02
rms(prec ) = 0.15990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
13.5260 8.9003 2.4602 2.4602 2.9583 2.9583 2.0622 1.6419 1.6419 1.1134
0.7887 0.7887 0.7604 0.7604 0.7253 0.6443 0.6443 0.5948 0.5185 0.0743
0.4233 0.3833 0.3833 0.3804 0.1881 0.1626 0.1671 0.1671 0.1693 0.3448
0.3448 0.3309 0.3015 0.2961 0.2728 0.2322 0.2539 0.2394 0.2510 0.2459
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00044695
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399300.66500551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83595399
PAW double counting = 61976.69091606 -60355.77369929
entropy T*S EENTRO = 0.00139931
eigenvalues EBANDS = -2550.44115693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84222316 eV
energy without entropy = -417.84362247 energy(sigma->0) = -417.84268960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6511
total energy-change (2. order) :-0.7750661E-03 (-0.6587053E-06)
number of electron 674.0000014 magnetization 0.0017714
augmentation part 200.1877083 magnetization 0.0015209
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.047056 electrons x Angstroem
Tr[quadrupol] -14401.804234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -1.693934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83815E-03 rms(broyden)= 0.83771E-03
rms(prec ) = 0.94098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
13.7743 8.9088 3.4940 2.4503 2.4503 2.6973 2.0269 1.7331 1.7331 1.1027
0.8512 0.8512 0.8302 0.8302 0.7157 0.6179 0.6179 0.6173 0.5270 0.5270
0.0891 0.4110 0.3796 0.3796 0.3837 0.3550 0.3305 0.1882 0.1626 0.1694
0.1671 0.1671 0.3068 0.2964 0.2863 0.2683 0.2331 0.2331 0.2547 0.2402
0.2458 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.95818096
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399301.01419635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83607494
PAW double counting = 61976.68637853 -60355.76956679
entropy T*S EENTRO = 0.00138659
eigenvalues EBANDS = -2550.05017837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84299822 eV
energy without entropy = -417.84438482 energy(sigma->0) = -417.84346042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) :-0.3337010E-03 (-0.3182920E-06)
number of electron 674.0000014 magnetization -0.0049171
augmentation part 200.1875682 magnetization -0.0045887
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.048279 electrons x Angstroem
Tr[quadrupol] -14401.752972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -2.890366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10971E-02 rms(broyden)= 0.10967E-02
rms(prec ) = 0.15130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
14.9854 9.2057 3.8961 2.3599 2.3599 2.5546 2.0569 1.7486 1.7486 1.2675
1.0099 1.0099 0.7700 0.7700 0.7284 0.6283 0.6283 0.6268 0.6268 0.4908
0.0857 0.4321 0.4321 0.4133 0.3837 0.3580 0.1879 0.1627 0.1694 0.1671
0.1671 0.3334 0.3167 0.3050 0.2933 0.2179 0.2698 0.2325 0.2393 0.2585
0.2527 0.2471 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76174562
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399301.24445263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83678737
PAW double counting = 61976.69304740 -60355.77564901
entropy T*S EENTRO = 0.00139684
eigenvalues EBANDS = -2548.62512978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84333193 eV
energy without entropy = -417.84472876 energy(sigma->0) = -417.84379754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4615
total energy-change (2. order) :-0.1871764E-03 (-0.1542655E-06)
number of electron 674.0000014 magnetization -0.0067180
augmentation part 200.1876940 magnetization -0.0051088
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.049209 electrons x Angstroem
Tr[quadrupol] -14401.739823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction -3.386469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96626E-03 rms(broyden)= 0.96590E-03
rms(prec ) = 0.13369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
15.1932 9.2182 4.1120 2.3810 2.3810 2.5172 2.0594 1.7977 1.7977 1.4019
1.0618 1.0618 0.8221 0.8221 0.7197 0.6475 0.6475 0.6337 0.6337 0.5099
0.5099 0.0852 0.4723 0.3944 0.3944 0.3814 0.3607 0.1874 0.1627 0.1671
0.1671 0.1695 0.3319 0.3156 0.3049 0.2929 0.2200 0.2696 0.2324 0.2397
0.2575 0.2521 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26563976
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399301.48498617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83699451
PAW double counting = 61976.56186826 -60355.64460183
entropy T*S EENTRO = 0.00139624
eigenvalues EBANDS = -2547.88875214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84351910 eV
energy without entropy = -417.84491534 energy(sigma->0) = -417.84398451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.6638844E-04 (-0.7938633E-07)
number of electron 674.0000014 magnetization -0.0030027
augmentation part 200.1876861 magnetization -0.0010272
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.049661 electrons x Angstroem
Tr[quadrupol] -14401.747884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -3.417576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62622E-03 rms(broyden)= 0.62568E-03
rms(prec ) = 0.79987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
10.7131 4.7763 3.9225 2.4251 2.4251 2.0581 2.0581 1.8650 1.5341 1.4035
1.0448 0.7580 0.7580 0.7399 0.6413 0.6413 0.6535 0.5884 0.5062 0.5062
0.0679 0.4114 0.3867 0.3817 0.1628 0.1716 0.1694 0.1664 0.3556 0.3266
0.3113 0.3049 0.2938 0.2186 0.2699 0.2320 0.2393 0.2573 0.2477 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23453202
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399301.69915113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83718643
PAW double counting = 61976.50494125 -60355.58801852
entropy T*S EENTRO = 0.00140047
eigenvalues EBANDS = -2547.64339827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84358549 eV
energy without entropy = -417.84498596 energy(sigma->0) = -417.84405232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3965
total energy-change (2. order) :-0.2230614E-04 (-0.8855559E-07)
number of electron 674.0000014 magnetization 0.0016034
augmentation part 200.1876680 magnetization 0.0025319
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.050255 electrons x Angstroem
Tr[quadrupol] -14401.767109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction -3.308554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29341E-03 rms(broyden)= 0.29221E-03
rms(prec ) = 0.33707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
10.7427 4.7637 3.9626 2.6062 2.6062 2.1738 2.1738 1.7122 1.7122 1.5344
1.0390 0.8539 0.8539 0.8461 0.7378 0.0642 0.6553 0.5675 0.5675 0.4922
0.4922 0.4990 0.4105 0.1628 0.1717 0.1694 0.1664 0.3769 0.3556 0.3473
0.2150 0.3230 0.3081 0.3050 0.2926 0.2688 0.2318 0.2565 0.2393 0.2477
0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34355183
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399302.02693771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83782338
PAW double counting = 61976.46165045 -60355.54474366
entropy T*S EENTRO = 0.00139726
eigenvalues EBANDS = -2547.42527160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84360780 eV
energy without entropy = -417.84500505 energy(sigma->0) = -417.84407355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) :-0.1894461E-04 (-0.9287503E-07)
number of electron 674.0000014 magnetization 0.0026066
augmentation part 200.1876068 magnetization 0.0023658
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.050477 electrons x Angstroem
Tr[quadrupol] -14401.781832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.172528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30564E-03 rms(broyden)= 0.30454E-03
rms(prec ) = 0.37383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
10.8457 4.8237 3.9112 2.6063 2.6063 2.6190 2.0694 1.8176 1.8176 1.5382
1.0563 0.9847 0.8152 0.8152 0.7332 0.6579 0.6219 0.5830 0.5830 0.5079
0.5079 0.0654 0.4105 0.3759 0.3551 0.3551 0.1629 0.1722 0.1690 0.1664
0.3262 0.3102 0.3046 0.2927 0.2166 0.2746 0.2283 0.2563 0.2563 0.2388
0.2436 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47957713
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399302.27013155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83842125
PAW double counting = 61976.46389007 -60355.54679956
entropy T*S EENTRO = 0.00140268
eigenvalues EBANDS = -2547.31890902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84362674 eV
energy without entropy = -417.84502942 energy(sigma->0) = -417.84409430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3071
total energy-change (2. order) :-0.1706614E-04 (-0.4248803E-07)
number of electron 674.0000014 magnetization 0.0021603
augmentation part 200.1875752 magnetization 0.0016656
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.050541 electrons x Angstroem
Tr[quadrupol] -14401.784495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.176540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24489E-03 rms(broyden)= 0.24353E-03
rms(prec ) = 0.27676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
10.9129 4.7665 4.4072 2.6068 2.6068 3.0181 2.0060 1.9044 1.9044 1.5396
1.1102 1.0150 0.8304 0.8304 0.7243 0.7243 0.6398 0.5997 0.5997 0.4860
0.4860 0.0620 0.4353 0.4115 0.3764 0.1629 0.1723 0.1692 0.1664 0.3598
0.3465 0.1914 0.3265 0.3088 0.3042 0.2914 0.2184 0.2700 0.2550 0.2550
0.2337 0.2477 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47556468
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399302.37368465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83865524
PAW double counting = 61976.48298903 -60355.56592829
entropy T*S EENTRO = 0.00139817
eigenvalues EBANDS = -2547.21156025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84364381 eV
energy without entropy = -417.84504198 energy(sigma->0) = -417.84410986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2779
total energy-change (2. order) :-0.2233316E-04 (-0.2745596E-07)
number of electron 674.0000014 magnetization 0.0018869
augmentation part 200.1875498 magnetization 0.0014738
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.050607 electrons x Angstroem
Tr[quadrupol] -14401.786283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.180726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18297E-03 rms(broyden)= 0.18114E-03
rms(prec ) = 0.21345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
10.9611 4.6766 4.6766 2.6221 2.6221 3.1138 2.0260 1.9302 1.9302 1.5574
1.0639 1.0112 0.8878 0.8878 0.8208 0.7527 0.7397 0.6320 0.5603 0.5603
0.0590 0.4565 0.4565 0.4093 0.3809 0.3809 0.1629 0.1720 0.1720 0.1664
0.1684 0.3415 0.3415 0.3250 0.2136 0.3078 0.3010 0.2924 0.2692 0.2336
0.2534 0.2534 0.2395 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47137906
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399302.45323766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83887021
PAW double counting = 61976.49008708 -60355.57304454
entropy T*S EENTRO = 0.00139990
eigenvalues EBANDS = -2547.12804246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84366614 eV
energy without entropy = -417.84506604 energy(sigma->0) = -417.84413277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2914
total energy-change (2. order) :-0.1409349E-04 (-0.3293397E-07)
number of electron 674.0000014 magnetization 0.0003724
augmentation part 200.1875354 magnetization -0.0000164
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.050551 electrons x Angstroem
Tr[quadrupol] -14401.796751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.026348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16910E-03 rms(broyden)= 0.16712E-03
rms(prec ) = 0.21784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
10.5888 4.8458 4.8458 2.9245 2.0153 2.0153 1.8577 1.6668 1.3653 1.2617
1.2617 0.9419 0.7876 0.7604 0.7604 0.6775 0.6012 0.0714 0.5265 0.4646
0.4646 0.4673 0.4011 0.1629 0.1665 0.1749 0.1704 0.3641 0.3572 0.2099
0.3271 0.3119 0.2971 0.2830 0.2768 0.2724 0.2331 0.2399 0.2496 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.62575744
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399302.55270240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83904428
PAW double counting = 61976.47541809 -60355.55850857
entropy T*S EENTRO = 0.00139996
eigenvalues EBANDS = -2547.18301130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84368023 eV
energy without entropy = -417.84508019 energy(sigma->0) = -417.84414689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2597
total energy-change (2. order) :-0.7808456E-05 (-0.1874492E-07)
number of electron 674.0000014 magnetization 0.0003724
augmentation part 200.1875354 magnetization -0.0000164
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.050568 electrons x Angstroem
Tr[quadrupol] -14401.798406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.027390 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.62471480
Ewald energy TEWEN = 349403.55828895
-Hartree energ DENC = -399302.61321155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83909423
PAW double counting = 61976.45844990 -60355.54178280
entropy T*S EENTRO = 0.00140015
eigenvalues EBANDS = -2547.12127503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84368804 eV
energy without entropy = -417.84508819 energy(sigma->0) = -417.84415476
--------------------------------------------------------------------------------------------------------
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 -73.8609 2 -73.8601 3 -73.8629 4 -73.8538 5 -73.8542
6 -73.8372 7 -73.8546 8 -73.8533 9 -73.8390 10 -73.8536
11 -73.8543 12 -73.8555 13 -73.8381 14 -73.8528 15 -73.8534
16 -73.8331 17 -74.3797 18 -74.3729 19 -74.3853 20 -74.3738
21 -74.3780 22 -74.3747 23 -74.3744 24 -74.3479 25 -74.3775
26 -74.3824 27 -74.3718 28 -74.3520 29 -74.3916 30 -74.3846
31 -74.3470 32 -74.3859 33 -74.3765 34 -74.3664 35 -74.3869
36 -74.3731 37 -74.3681 38 -74.3755 39 -74.3749 40 -74.3682
41 -74.3692 42 -74.3807 43 -74.3760 44 -74.3737 45 -74.3712
46 -74.3778 47 -74.3728 48 -74.3643 49 -73.9242 50 -73.8432
51 -74.1857 52 -73.8513 53 -73.8452 54 -73.8694 55 -73.8425
56 -73.8838 57 -73.8466 58 -73.8492 59 -73.8642 60 -73.8772
61 -73.8792 62 -73.8592 63 -73.8860 64 -73.8780 65 -41.1109
66 -40.8073 67 -39.7404 68 -40.6423 69 -77.6551 70 -77.1155
71 -76.2204 72 -76.3978 73 -94.5985
E-fermi : -0.2004 XC(G=0): -5.1786 alpha+bet : -5.3883
Fermi energy: -0.2004450741
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3460 1.00000
2 -22.2108 1.00000
3 -21.4278 1.00000
4 -20.7977 1.00000
5 -10.2950 1.00000
6 -9.8284 1.00000
7 -9.8067 1.00000
8 -9.4987 1.00000
9 -8.4495 1.00000
10 -7.9861 1.00000
11 -7.9786 1.00000
12 -7.9750 1.00000
13 -7.9735 1.00000
14 -7.9694 1.00000
15 -7.9684 1.00000
16 -7.4069 1.00000
17 -7.3074 1.00000
18 -7.2823 1.00000
19 -7.0671 1.00000
20 -7.0445 1.00000
21 -7.0401 1.00000
22 -6.9697 1.00000
23 -6.9035 1.00000
24 -6.8990 1.00000
25 -6.8980 1.00000
26 -6.8819 1.00000
27 -6.8776 1.00000
28 -6.8767 1.00000
29 -6.8744 1.00000
30 -6.8729 1.00000
31 -6.7481 1.00000
32 -6.4640 1.00000
33 -6.4411 1.00000
34 -6.4363 1.00000
35 -6.4297 1.00000
36 -6.3871 1.00000
37 -6.1525 1.00000
38 -6.1367 1.00000
39 -6.1358 1.00000
40 -6.1343 1.00000
41 -6.1326 1.00000
42 -6.1308 1.00000
43 -6.1297 1.00000
44 -6.1292 1.00000
45 -6.1278 1.00000
46 -6.1254 1.00000
47 -6.1243 1.00000
48 -6.1221 1.00000
49 -6.1202 1.00000
50 -6.1185 1.00000
51 -6.1158 1.00000
52 -6.0346 1.00000
53 -6.0274 1.00000
54 -6.0266 1.00000
55 -5.9968 1.00000
56 -5.9767 1.00000
57 -5.9694 1.00000
58 -5.9650 1.00000
59 -5.9639 1.00000
60 -5.9613 1.00000
61 -5.8464 1.00000
62 -5.7777 1.00000
63 -5.7738 1.00000
64 -5.7713 1.00000
65 -5.7674 1.00000
66 -5.7606 1.00000
67 -5.6963 1.00000
68 -5.6527 1.00000
69 -5.6471 1.00000
70 -5.6462 1.00000
71 -5.6422 1.00000
72 -5.6419 1.00000
73 -5.6131 1.00000
74 -5.3062 1.00000
75 -5.2973 1.00000
76 -5.2935 1.00000
77 -5.2919 1.00000
78 -5.2900 1.00000
79 -5.2883 1.00000
80 -5.2210 1.00000
81 -5.1969 1.00000
82 -5.1920 1.00000
83 -5.1491 1.00000
84 -5.1357 1.00000
85 -5.1335 1.00000
86 -5.1313 1.00000
87 -5.1291 1.00000
88 -5.1136 1.00000
89 -5.0974 1.00000
90 -5.0949 1.00000
91 -5.0938 1.00000
92 -5.0903 1.00000
93 -5.0853 1.00000
94 -5.0822 1.00000
95 -4.8488 1.00000
96 -4.6961 1.00000
97 -4.6836 1.00000
98 -4.6797 1.00000
99 -4.6724 1.00000
100 -4.6700 1.00000
101 -4.6562 1.00000
102 -4.6355 1.00000
103 -4.6340 1.00000
104 -4.6313 1.00000
105 -4.6271 1.00000
106 -4.6239 1.00000
107 -4.6216 1.00000
108 -4.6194 1.00000
109 -4.6165 1.00000
110 -4.6158 1.00000
111 -4.6120 1.00000
112 -4.6031 1.00000
113 -4.5662 1.00000
114 -4.4939 1.00000
115 -4.4910 1.00000
116 -4.4878 1.00000
117 -4.4843 1.00000
118 -4.4816 1.00000
119 -4.4298 1.00000
120 -4.2762 1.00000
121 -4.2104 1.00000
122 -4.2051 1.00000
123 -4.2026 1.00000
124 -4.1948 1.00000
125 -4.1920 1.00000
126 -4.1883 1.00000
127 -4.1862 1.00000
128 -4.1835 1.00000
129 -4.1386 1.00000
130 -4.1110 1.00000
131 -4.1060 1.00000
132 -4.0923 1.00000
133 -4.0569 1.00000
134 -4.0453 1.00000
135 -4.0390 1.00000
136 -4.0374 1.00000
137 -4.0324 1.00000
138 -4.0310 1.00000
139 -4.0052 1.00000
140 -3.9019 1.00000
141 -3.8934 1.00000
142 -3.8877 1.00000
143 -3.8860 1.00000
144 -3.8830 1.00000
145 -3.8769 1.00000
146 -3.8721 1.00000
147 -3.8712 1.00000
148 -3.8591 1.00000
149 -3.7643 1.00000
150 -3.7628 1.00000
151 -3.6620 1.00000
152 -3.6583 1.00000
153 -3.6557 1.00000
154 -3.6535 1.00000
155 -3.6486 1.00000
156 -3.6332 1.00000
157 -3.5776 1.00000
158 -3.5696 1.00000
159 -3.5665 1.00000
160 -3.5298 1.00000
161 -3.4206 1.00000
162 -3.4075 1.00000
163 -3.4054 1.00000
164 -3.4040 1.00000
165 -3.4022 1.00000
166 -3.3952 1.00000
167 -3.3350 1.00000
168 -3.3180 1.00000
169 -3.3058 1.00000
170 -3.3046 1.00000
171 -3.2965 1.00000
172 -3.2902 1.00000
173 -3.2844 1.00000
174 -3.2838 1.00000
175 -3.2367 1.00000
176 -3.2348 1.00000
177 -3.2211 1.00000
178 -3.2163 1.00000
179 -3.2139 1.00000
180 -3.2110 1.00000
181 -3.2079 1.00000
182 -3.2073 1.00000
183 -3.2045 1.00000
184 -3.2033 1.00000
185 -3.2024 1.00000
186 -3.2017 1.00000
187 -3.1984 1.00000
188 -3.1974 1.00000
189 -3.1959 1.00000
190 -3.1911 1.00000
191 -3.1897 1.00000
192 -3.1876 1.00000
193 -3.1855 1.00000
194 -3.1701 1.00000
195 -3.0771 1.00000
196 -3.0736 1.00000
197 -3.0667 1.00000
198 -3.0656 1.00000
199 -3.0618 1.00000
200 -3.0601 1.00000
201 -3.0205 1.00000
202 -3.0178 1.00000
203 -3.0160 1.00000
204 -3.0040 1.00000
205 -2.9942 1.00000
206 -2.9910 1.00000
207 -2.9651 1.00000
208 -2.9525 1.00000
209 -2.9161 1.00000
210 -2.9143 1.00000
211 -2.9050 1.00000
212 -2.8861 1.00000
213 -2.8846 1.00000
214 -2.8817 1.00000
215 -2.8696 1.00000
216 -2.8502 1.00000
217 -2.8043 1.00000
218 -2.5101 1.00000
219 -2.5054 1.00000
220 -2.4994 1.00000
221 -2.4991 1.00000
222 -2.4951 1.00000
223 -2.4881 1.00000
224 -2.4303 1.00000
225 -2.4297 1.00000
226 -2.4267 1.00000
227 -2.4263 1.00000
228 -2.4253 1.00000
229 -2.4224 1.00000
230 -2.3782 1.00000
231 -2.3752 1.00000
232 -2.3694 1.00000
233 -2.3496 1.00000
234 -2.3206 1.00000
235 -2.2971 1.00000
236 -2.2894 1.00000
237 -2.2369 1.00000
238 -2.2316 1.00000
239 -2.2247 1.00000
240 -2.2221 1.00000
241 -2.2209 1.00000
242 -2.2058 1.00000
243 -2.1424 1.00000
244 -2.1388 1.00000
245 -2.1359 1.00000
246 -2.1332 1.00000
247 -2.1197 1.00000
248 -2.0385 1.00000
249 -1.8604 1.00000
250 -1.8553 1.00000
251 -1.8512 1.00000
252 -1.8299 1.00000
253 -1.8288 1.00000
254 -1.8268 1.00000
255 -1.7969 1.00000
256 -1.7836 1.00000
257 -1.7778 1.00000
258 -1.7658 1.00000
259 -1.7539 1.00000
260 -1.7504 1.00000
261 -1.7486 1.00000
262 -1.7459 1.00000
263 -1.7256 1.00000
264 -1.7216 1.00000
265 -1.7185 1.00000
266 -1.7164 1.00000
267 -1.7129 1.00000
268 -1.7104 1.00000
269 -1.5592 1.00000
270 -1.5550 1.00000
271 -1.5535 1.00000
272 -1.5390 1.00000
273 -1.5264 1.00000
274 -1.5244 1.00000
275 -1.4950 1.00000
276 -1.4902 1.00000
277 -1.4807 1.00000
278 -1.4763 1.00000
279 -1.4711 1.00000
280 -1.4499 1.00000
281 -1.4308 1.00000
282 -1.4273 1.00000
283 -1.4210 1.00000
284 -1.4175 1.00000
285 -1.4120 1.00000
286 -1.3974 1.00000
287 -1.3887 1.00000
288 -1.2747 1.00000
289 -1.2737 1.00000
290 -1.2603 1.00000
291 -1.2573 1.00000
292 -1.2537 1.00000
293 -1.2512 1.00000
294 -1.2438 1.00000
295 -1.1632 1.00000
296 -1.1595 1.00000
297 -1.1479 1.00000
298 -0.9692 1.00000
299 -0.9634 1.00000
300 -0.9385 1.00000
301 -0.7704 1.00000
302 -0.7625 1.00000
303 -0.7414 1.00000
304 -0.7375 1.00000
305 -0.7349 1.00000
306 -0.7322 1.00000
307 -0.6820 1.00000
308 -0.6786 1.00000
309 -0.6551 1.00000
310 -0.5460 1.00000
311 -0.5406 1.00000
312 -0.5369 1.00000
313 -0.5296 1.00000
314 -0.5280 1.00000
315 -0.4623 1.00000
316 -0.4287 1.00000
317 -0.4178 1.00000
318 -0.3619 1.00002
319 -0.3396 1.00030
320 -0.3375 1.00037
321 -0.3301 1.00075
322 -0.2325 0.93743
323 -0.2223 0.83302
324 -0.1799 0.18325
325 -0.1764 0.14049
326 -0.1627 0.02220
327 -0.1605 0.01048
328 -0.1594 0.00458
329 -0.1582 -0.00077
330 -0.1566 -0.00701
331 -0.1539 -0.01650
332 -0.1514 -0.02307
333 -0.1505 -0.02503
334 -0.1474 -0.03039
335 -0.1274 -0.02937
336 -0.1084 -0.01292
337 -0.1059 -0.01119
338 -0.1033 -0.00955
339 0.0412 -0.00000
340 0.0516 -0.00000
341 0.0589 -0.00000
342 0.0645 -0.00000
343 0.0696 -0.00000
344 0.0758 -0.00000
345 0.0784 -0.00000
346 0.0788 -0.00000
347 0.0927 -0.00000
348 0.0945 -0.00000
349 0.0987 -0.00000
350 0.1017 -0.00000
351 0.1037 -0.00000
352 0.1072 -0.00000
353 0.2373 -0.00000
354 0.3649 -0.00000
355 0.3696 -0.00000
356 0.3818 -0.00000
357 0.4088 -0.00000
358 0.4090 -0.00000
359 0.4107 -0.00000
360 0.4986 -0.00000
361 0.7402 -0.00000
362 0.7445 -0.00000
363 0.7941 -0.00000
364 1.4868 0.00000
365 1.8562 0.00000
366 1.8590 0.00000
367 1.8609 0.00000
368 1.8629 0.00000
369 1.8644 0.00000
370 1.8646 0.00000
371 2.1236 0.00000
372 2.1307 0.00000
373 2.1641 0.00000
374 2.1677 0.00000
375 2.1817 0.00000
376 2.1917 0.00000
377 2.1980 0.00000
378 2.2095 0.00000
379 2.3391 0.00000
380 2.3832 0.00000
381 2.3868 0.00000
382 2.3972 0.00000
383 2.4025 0.00000
384 2.4095 0.00000
385 2.4425 0.00000
386 2.5311 0.00000
387 2.5370 0.00000
388 2.5688 0.00000
389 2.8676 0.00000
390 2.8739 0.00000
391 2.8815 0.00000
392 3.4764 0.00000
393 3.4993 0.00000
394 3.5036 0.00000
395 3.5112 0.00000
396 3.5286 0.00000
397 3.6090 0.00000
398 4.1689 0.00000
399 4.2851 0.00000
400 4.3679 0.00000
401 4.4682 0.00000
402 4.4921 0.00000
403 4.5584 0.00000
404 4.7303 0.00000
405 5.1069 0.00000
406 5.2381 0.00000
407 5.3133 0.00000
408 5.3323 0.00000
409 5.3423 0.00000
410 5.3756 0.00000
411 5.3852 0.00000
412 5.4177 0.00000
413 5.4845 0.00000
414 5.5328 0.00000
415 5.7038 0.00000
416 5.7907 0.00000
417 5.8645 0.00000
418 5.8719 0.00000
419 5.8942 0.00000
420 5.9249 0.00000
421 5.9765 0.00000
422 6.0505 0.00000
423 6.1098 0.00000
424 6.2622 0.00000
425 6.3174 0.00000
426 6.3944 0.00000
427 6.4041 0.00000
428 6.4387 0.00000
429 6.4554 0.00000
430 6.5439 0.00000
431 6.6593 0.00000
432 6.7924 0.00000
433 6.8089 0.00000
434 6.8558 0.00000
435 6.8761 0.00000
436 7.0138 0.00000
437 7.0157 0.00000
438 7.0729 0.00000
439 7.1037 0.00000
440 7.1688 0.00000
441 7.1880 0.00000
442 7.2086 0.00000
443 7.2131 0.00000
444 7.2543 0.00000
445 7.3063 0.00000
446 7.3434 0.00000
447 7.4230 0.00000
448 7.4632 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3459 1.00000
2 -22.2106 1.00000
3 -21.4276 1.00000
4 -20.7976 1.00000
5 -10.2949 1.00000
6 -9.8209 1.00000
7 -9.5710 1.00000
8 -9.4980 1.00000
9 -8.8910 1.00000
10 -8.2847 1.00000
11 -8.2786 1.00000
12 -8.2093 1.00000
13 -7.5820 1.00000
14 -7.4079 1.00000
15 -7.3895 1.00000
16 -7.3571 1.00000
17 -7.2608 1.00000
18 -7.0892 1.00000
19 -7.0710 1.00000
20 -7.0549 1.00000
21 -7.0473 1.00000
22 -7.0365 1.00000
23 -6.8976 1.00000
24 -6.8736 1.00000
25 -6.8249 1.00000
26 -6.8048 1.00000
27 -6.7159 1.00000
28 -6.7118 1.00000
29 -6.6720 1.00000
30 -6.6502 1.00000
31 -6.6466 1.00000
32 -6.5429 1.00000
33 -6.5359 1.00000
34 -6.5057 1.00000
35 -6.4614 1.00000
36 -6.4344 1.00000
37 -6.4296 1.00000
38 -6.4144 1.00000
39 -6.3870 1.00000
40 -6.3279 1.00000
41 -6.3141 1.00000
42 -6.3104 1.00000
43 -6.2890 1.00000
44 -6.2837 1.00000
45 -6.1844 1.00000
46 -6.1731 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) -37.63167
E6 (eV) : -19.8832
E8 (eV) : -17.7485
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385028.49058384291.73072************ -198.55600 280.55327 133.07460
Hartree395228.86947394647.39562************ -75.85932 199.82994 174.93758
E(xc) -2990.84023 -2991.55051 -3010.58455 -0.48691 0.27225 -0.24833
Local ************************798307.35503 248.20255 -473.64924 -316.80541
n-local 309.00546 308.62318 244.83684 -0.56422 0.47641 -0.90249
augment 3336.02750 3337.39588 3450.36979 1.25945 -0.83200 0.50034
Kinetic 9853.04988 9860.23058 10172.91747 25.20257 -6.10968 10.00480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60208 -39.54136 -26.55769 -0.00023 -0.01974 -0.03355
-------------------------------------------------------------------------------------
Total -64.66316 -65.08039 1.50963 -0.80211 0.52120 0.52755
in kB -33.49920 -33.71535 0.78207 -0.41554 0.27001 0.27330
external pressure = -22.14 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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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.740E+00 0.125E-01 0.286E+04 -.743E+00 -.713E-02 -.286E+04 -.114E-02 -.386E-02 -.965E+00 -.582E-03 -.273E-03 0.143E-02
0.295E+00 -.128E+01 0.105E+04 -.295E+00 0.126E+01 -.105E+04 0.470E-02 0.169E-01 -.425E+00 0.355E-05 0.116E-03 0.388E-02
-.847E+00 -.122E+00 0.106E+04 0.871E+00 0.124E+00 -.106E+04 -.209E-01 -.878E-02 -.401E+00 0.276E-03 0.764E-04 0.409E-02
-.181E+01 -.143E+01 0.105E+04 0.180E+01 0.143E+01 -.105E+04 0.754E-02 -.969E-02 -.424E+00 0.117E-03 0.221E-03 0.395E-02
0.419E+01 -.151E+01 0.105E+04 -.418E+01 0.150E+01 -.105E+04 -.662E-02 0.157E-01 -.396E+00 -.225E-03 -.316E-05 0.401E-02
-.760E+00 0.232E+01 0.106E+04 0.729E+00 -.231E+01 -.106E+04 0.334E-01 -.203E-01 -.416E+00 0.513E-05 -.178E-03 0.382E-02
0.223E+01 0.420E+01 0.105E+04 -.224E+01 -.418E+01 -.105E+04 0.115E-01 -.350E-01 -.400E+00 -.259E-03 -.209E-03 0.395E-02
0.849E+00 0.380E+00 0.106E+04 -.833E+00 -.344E+00 -.106E+04 -.144E-01 -.374E-01 -.401E+00 -.714E-04 0.512E-04 0.378E-02
0.168E+01 0.138E+01 0.105E+04 -.159E+01 -.132E+01 -.105E+04 -.862E-01 -.581E-01 -.461E+00 0.626E-04 -.124E-03 0.390E-02
-.301E+01 -.220E+00 0.106E+04 0.300E+01 0.245E+00 -.106E+04 0.948E-02 -.331E-01 -.416E+00 0.166E-03 0.247E-03 0.444E-02
-.380E+00 -.369E+01 0.106E+04 0.383E+00 0.367E+01 -.106E+04 -.442E-02 0.148E-01 -.441E+00 0.763E-04 0.335E-03 0.407E-02
-.324E+00 -.190E+01 0.106E+04 0.298E+00 0.189E+01 -.106E+04 0.346E-01 0.124E-01 -.382E+00 -.214E-03 0.953E-04 0.435E-02
0.177E+01 -.328E+01 0.106E+04 -.178E+01 0.321E+01 -.106E+04 0.104E-01 0.670E-01 -.440E+00 -.198E-03 0.194E-03 0.403E-02
-.237E+01 0.159E+01 0.106E+04 0.237E+01 -.157E+01 -.106E+04 0.890E-02 -.660E-02 -.460E+00 0.350E-03 -.222E-03 0.426E-02
-.162E+00 0.173E+01 0.106E+04 0.157E+00 -.171E+01 -.106E+04 0.210E-02 -.256E-01 -.427E+00 -.707E-04 -.292E-03 0.409E-02
-.164E+01 0.359E+01 0.106E+04 0.156E+01 -.355E+01 -.106E+04 0.806E-01 -.380E-01 -.441E+00 -.155E-03 -.366E-03 0.439E-02
-.294E-01 -.743E+00 0.106E+04 0.457E-01 0.760E+00 -.106E+04 -.543E-02 -.208E-01 -.419E+00 0.136E-03 0.633E-04 0.390E-02
0.373E+00 0.131E+02 -.757E+03 -.590E+00 -.130E+02 0.757E+03 0.222E+00 -.113E+00 0.124E+00 -.200E-03 -.138E-03 0.332E-02
0.110E+02 -.139E+02 -.772E+03 -.110E+02 0.137E+02 0.772E+03 0.746E-03 0.169E+00 0.194E+00 -.197E-03 0.117E-03 0.347E-02
0.166E+02 0.864E+01 -.786E+03 -.164E+02 -.849E+01 0.786E+03 -.259E+00 -.158E+00 0.708E-01 -.265E-03 -.248E-03 0.363E-02
0.722E+01 -.584E+01 -.779E+03 -.720E+01 0.584E+01 0.778E+03 -.212E-01 -.219E-02 0.422E+00 -.826E-04 0.829E-04 0.361E-02
-.292E+01 0.145E+02 -.773E+03 0.298E+01 -.145E+02 0.773E+03 -.505E-01 -.309E-01 0.508E+00 0.887E-04 -.301E-03 0.346E-02
-.683E+00 -.816E-01 -.786E+03 0.705E+00 0.865E-01 0.786E+03 -.190E-01 -.188E-02 0.452E+00 0.590E-04 -.591E-04 0.370E-02
0.399E+01 0.127E+02 -.776E+03 -.399E+01 -.127E+02 0.776E+03 -.375E-02 -.331E-02 0.420E+00 -.296E-03 -.115E-03 0.370E-02
0.490E+01 -.574E+01 -.779E+03 -.485E+01 0.574E+01 0.778E+03 -.472E-01 0.404E-02 0.506E+00 -.115E-03 0.766E-04 0.355E-02
-.105E+02 -.715E+01 -.776E+03 0.105E+02 0.714E+01 0.776E+03 0.760E-02 0.744E-02 0.444E+00 0.262E-03 0.186E-03 0.356E-02
-.139E+02 0.881E+01 -.753E+03 0.139E+02 -.888E+01 0.753E+03 -.406E-03 0.697E-01 0.509E+00 0.223E-03 -.195E-03 0.340E-02
-.765E+01 -.132E+02 -.748E+03 0.764E+01 0.133E+02 0.748E+03 0.185E-01 -.141E-01 0.392E+00 0.158E-04 0.295E-03 0.335E-02
-.220E+01 0.389E+01 -.776E+03 0.222E+01 -.393E+01 0.776E+03 -.271E-01 0.354E-01 0.510E+00 0.245E-03 -.247E-03 0.371E-02
-.513E+01 -.789E+01 -.782E+03 0.512E+01 0.788E+01 0.781E+03 0.389E-02 0.149E-01 0.443E+00 -.487E-04 0.264E-03 0.373E-02
0.270E+01 0.245E+01 -.781E+03 -.274E+01 -.242E+01 0.780E+03 0.421E-01 -.350E-01 0.502E+00 -.171E-04 0.516E-04 0.403E-02
0.843E+00 -.138E+02 -.771E+03 -.907E+00 0.138E+02 0.771E+03 0.641E-01 -.188E-01 0.524E+00 0.102E-03 0.294E-03 0.370E-02
-.381E+01 0.430E+01 -.788E+03 0.381E+01 -.430E+01 0.788E+03 0.108E-01 0.503E-02 0.367E+00 0.228E-03 -.727E-04 0.373E-02
-.401E+02 0.211E+02 -.243E+04 0.406E+02 -.212E+02 0.243E+04 -.528E+00 0.582E-01 0.115E+01 -.795E-04 -.156E-04 0.801E-03
0.405E+01 0.797E+02 -.256E+04 -.386E+01 -.801E+02 0.256E+04 -.194E+00 0.338E+00 0.989E+00 -.400E-03 -.432E-03 0.909E-03
0.586E+02 0.190E+02 -.244E+04 -.587E+02 -.191E+02 0.244E+04 0.740E-01 0.118E+00 0.210E+01 -.487E-03 -.189E-03 0.797E-03
-.321E+02 0.530E+02 -.260E+04 0.321E+02 -.530E+02 0.260E+04 -.359E-02 0.149E-01 0.690E+00 0.422E-03 -.487E-03 0.833E-03
0.104E+02 -.840E+02 -.253E+04 -.102E+02 0.844E+02 0.253E+04 -.181E+00 -.378E+00 0.829E+00 -.123E-03 0.522E-03 0.858E-03
0.494E+01 -.213E+02 -.263E+04 -.496E+01 0.213E+02 0.263E+04 0.106E-01 0.970E-03 0.932E+00 0.187E-03 0.215E-03 0.948E-03
0.430E+02 -.488E+02 -.259E+04 -.431E+02 0.490E+02 0.259E+04 0.133E+00 -.238E+00 0.750E+00 -.289E-03 0.203E-03 0.917E-03
0.135E+01 0.118E+02 -.263E+04 -.135E+01 -.118E+02 0.263E+04 -.918E-03 0.230E-01 0.953E+00 -.273E-04 -.283E-03 0.945E-03
0.330E+02 0.421E+02 -.260E+04 -.332E+02 -.424E+02 0.260E+04 0.189E+00 0.354E+00 0.121E+01 -.519E-03 -.359E-03 0.104E-02
0.374E+02 0.665E+01 -.260E+04 -.378E+02 -.664E+01 0.260E+04 0.375E+00 -.139E-01 0.108E+01 -.990E-04 -.322E-03 0.945E-03
-.592E+01 0.165E+02 -.263E+04 0.591E+01 -.165E+02 0.263E+04 0.154E-01 0.838E-03 0.975E+00 0.505E-03 -.262E-03 0.911E-03
-.529E+02 0.999E+01 -.258E+04 0.529E+02 -.998E+01 0.258E+04 -.468E-01 -.149E-01 0.820E+00 0.673E-03 -.155E-03 0.772E-03
-.557E+01 0.325E+01 -.263E+04 0.556E+01 -.332E+01 0.263E+04 0.375E-02 0.652E-01 0.991E+00 -.263E-03 0.769E-04 0.980E-03
-.446E+02 -.565E+02 -.257E+04 0.446E+02 0.565E+02 0.257E+04 0.127E-01 0.490E-01 0.536E+00 0.238E-03 0.671E-03 0.713E-03
-.652E+00 -.311E+02 -.262E+04 0.685E+00 0.311E+02 0.262E+04 -.339E-01 0.318E-01 0.968E+00 0.109E-03 0.622E-03 0.923E-03
-.101E+02 -.208E+02 -.262E+04 0.101E+02 0.208E+02 0.262E+04 0.365E-01 0.338E-02 0.983E+00 0.188E-03 0.202E-03 0.914E-03
-.490E+02 0.892E+02 -.279E+03 0.532E+02 -.962E+02 0.278E+03 -.410E+01 0.704E+01 0.886E+00 0.143E-05 -.617E-04 -.824E-04
-.492E+02 -.657E+02 -.255E+03 0.530E+02 0.711E+02 0.251E+03 -.387E+01 -.558E+01 0.383E+01 0.703E-05 0.192E-04 -.108E-03
-.338E+02 0.337E+00 -.315E+03 0.403E+02 0.226E-01 0.317E+03 -.671E+01 -.409E+00 -.176E+01 -.707E-04 -.264E-04 -.815E-04
0.546E+02 -.778E+02 -.326E+03 -.584E+02 0.851E+02 0.328E+03 0.369E+01 -.722E+01 -.169E+01 -.628E-04 -.613E-05 -.631E-04
0.908E+00 0.254E+02 -.171E+04 -.327E+02 -.187E+02 0.173E+04 0.319E+02 -.660E+01 -.211E+02 -.144E-03 -.119E-03 -.599E-03
0.142E+03 0.640E+02 -.187E+04 -.158E+03 -.101E+03 0.186E+04 0.165E+02 0.374E+02 0.518E+01 -.410E-03 -.185E-03 -.429E-03
-.319E+03 0.260E+02 -.141E+04 0.368E+03 -.266E+02 0.140E+04 -.484E+02 0.583E+00 0.120E+02 0.379E-03 -.121E-03 0.397E-04
0.142E+03 -.250E+03 -.141E+04 -.165E+03 0.294E+03 0.142E+04 0.230E+02 -.435E+02 -.131E+02 -.183E-03 0.315E-03 0.133E-03
0.948E+02 0.198E+03 -.146E+04 -.984E+02 -.205E+03 0.146E+04 0.395E+01 0.598E+01 -.193E+01 0.283E-06 -.178E-03 0.110E-04
-----------------------------------------------------------------------------------------------
-.158E+02 0.122E+02 0.188E+02 -.142E-13 0.739E-12 -.289E-10 0.158E+02 -.122E+02 -.190E+02 -.444E-03 -.350E-03 0.158E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08568 6.40161 29.03537 -0.003829 0.004144 -0.021441
9.70046 8.80079 29.03507 -0.000715 -0.002078 -0.025173
8.31530 6.40166 29.03545 0.003178 0.005653 -0.021605
6.92859 8.80172 29.03204 -0.002292 0.003376 -0.039770
12.47160 4.00021 29.03681 0.003070 0.002086 -0.005417
11.08477 1.59982 29.03240 0.003032 0.006424 -0.030321
9.70044 4.00017 29.03239 0.000711 -0.002260 -0.035701
2.77047 1.60032 29.03634 0.000452 0.006174 -0.011548
15.24373 8.80313 29.03295 -0.001397 -0.000154 -0.029847
13.85767 6.40202 29.03660 -0.002222 -0.002793 -0.004657
12.47239 8.80174 29.03277 0.001349 0.002893 -0.031494
5.54306 6.40198 29.03642 -0.000873 0.000594 -0.009551
8.31612 1.59961 29.03240 -0.001228 0.003460 -0.031812
6.92960 4.00047 29.03630 -0.003061 0.002902 -0.013112
5.54351 1.59967 29.03653 -0.005183 0.002842 -0.008243
4.15671 4.00068 29.03484 -0.004326 0.001248 -0.007024
12.47205 7.19860 2.27514 0.004643 -0.003012 -0.038944
11.08792 4.80085 2.27445 0.003738 -0.006689 -0.041552
9.70091 7.20007 2.27947 0.003024 -0.002940 -0.030653
2.77508 4.79692 2.28585 -0.002476 0.002286 -0.021749
11.08496 9.60067 2.27470 0.002190 -0.002547 -0.040856
4.15544 2.40361 2.28416 0.004006 -0.009985 -0.023991
8.31643 9.60143 2.27349 0.001882 -0.000747 -0.045248
1.39307 2.40372 2.28032 0.004990 -0.000709 -0.034968
8.31531 4.80133 2.27341 -0.000041 -0.008115 -0.044439
6.92995 7.20063 2.27420 -0.001559 -0.002631 -0.036922
5.53885 4.79778 2.28163 0.009019 0.000149 -0.033076
4.15699 7.19425 2.27694 0.001338 -0.004349 -0.037503
9.70266 2.39807 2.27426 0.003800 0.006195 -0.040813
8.31588 0.00048 2.27416 -0.003352 -0.004627 -0.046432
6.92333 2.40207 2.27634 -0.002397 0.000232 -0.041940
11.08691 0.00093 2.27282 0.011004 -0.003035 -0.051127
5.53374 3.19802 4.54045 0.005326 -0.002723 0.054637
4.15962 5.58891 4.54694 0.004375 0.009321 0.061121
2.78404 3.20151 4.55567 -0.008337 -0.007924 0.059415
12.47276 5.59641 4.52947 -0.006375 0.002556 0.048873
6.93495 0.79665 4.52209 0.003399 0.000034 0.030703
11.09139 7.99649 4.52578 0.002887 0.002788 0.032808
4.15846 0.79116 4.52702 -0.001181 -0.006733 0.045403
13.86355 7.99716 4.52098 0.001885 0.003717 0.028551
9.70212 5.59213 4.52913 -0.002787 -0.004476 0.036014
8.32083 3.18895 4.51563 -0.001411 -0.001085 0.023688
6.93341 5.59961 4.52257 0.007814 0.005202 0.035948
11.09118 3.19271 4.52230 -0.004197 -0.002464 0.035129
8.31450 7.99620 4.52713 -0.004552 0.000053 0.032925
1.38524 0.79732 4.52126 -0.001854 -0.003838 0.032123
5.54127 7.99989 4.51858 0.000181 0.002314 0.025190
9.70333 0.79471 4.53162 0.002027 -0.000586 0.024078
6.95585 3.98630 6.78024 -0.004354 -0.008363 -0.023939
5.55534 1.56635 6.81421 -0.001235 -0.003692 0.020522
4.15881 3.98138 6.87657 -0.023885 0.006051 0.023776
8.32228 1.58502 6.83355 -0.001089 -0.004811 0.017310
5.55781 6.40708 6.81236 -0.009271 0.004313 0.020923
15.24804 8.79160 6.82579 -0.000024 0.000917 0.014117
13.85119 6.40396 6.81975 0.000568 0.002356 0.020364
12.47785 8.78772 6.82300 -0.001018 0.001505 0.014214
2.76627 1.56753 6.81708 -0.000612 0.001571 0.024039
12.45516 3.99048 6.82024 -0.002639 -0.001050 0.019544
11.08806 1.58699 6.82613 -0.001584 -0.000279 0.018819
9.70744 3.98817 6.82816 0.006227 0.001967 0.017630
9.70419 8.78237 6.82425 -0.003288 0.000207 0.013438
8.32229 6.39033 6.83826 0.001670 0.004088 0.023928
6.93246 8.78788 6.82208 -0.000903 -0.000781 0.012692
11.08616 6.39057 6.82671 -0.001650 0.000020 0.013127
7.23835 3.38599 9.59305 0.034142 0.096157 -0.162642
7.24211 4.91342 9.21263 -0.060184 -0.178188 -0.024133
5.17304 4.14402 9.37788 -0.172958 -0.047833 -0.180735
3.78661 4.91665 9.32382 -0.096068 0.035584 0.004784
6.73438 4.21992 9.70916 0.019332 0.045271 -0.297817
4.19829 4.05384 9.12183 -0.043097 -0.003247 0.051840
8.48230 4.49893 11.76007 0.518458 -0.017669 0.182041
6.46145 5.72913 12.45284 -0.505015 0.866278 0.128934
7.07949 4.48481 12.10397 0.324800 -0.790512 0.377544
-----------------------------------------------------------------------------------
total drift: -0.000240 0.000134 0.001411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4753552670 eV
energy without entropy= -455.4767554185 energy(sigma->0) = -455.47582198
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.214 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.205 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.375 0.214 7.205 7.793
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.205 7.793
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.203 7.792
16 0.376 0.213 7.203 7.792
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.837
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.837
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.840
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.197 7.838
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.201 7.839
29 0.366 0.274 7.195 7.836
30 0.366 0.274 7.196 7.836
31 0.365 0.273 7.201 7.840
32 0.366 0.274 7.196 7.836
33 0.367 0.275 7.197 7.839
34 0.366 0.274 7.197 7.837
35 0.366 0.275 7.194 7.836
36 0.366 0.274 7.198 7.838
37 0.366 0.274 7.199 7.838
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.199 7.839
40 0.366 0.274 7.199 7.839
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.366 0.274 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.840
48 0.366 0.274 7.200 7.839
49 0.377 0.224 7.215 7.816
50 0.375 0.214 7.211 7.800
51 0.355 0.239 7.167 7.762
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.804
54 0.376 0.216 7.201 7.793
55 0.376 0.215 7.211 7.802
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.209 7.796
58 0.375 0.214 7.209 7.797
59 0.376 0.215 7.202 7.793
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.155 0.615 0.349 2.118
66 1.135 0.616 0.339 2.090
67 1.131 0.731 0.334 2.196
68 1.171 0.625 0.350 2.146
69 0.147 0.643 0.000 0.790
70 0.147 0.639 0.000 0.786
71 0.154 0.626 0.000 0.780
72 0.155 0.626 0.000 0.781
73 0.521 0.700 0.117 1.338
--------------------------------------------------
tot 29.42 21.49 462.33 513.24
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): 6204.320
User time (sec): 5024.663
System time (sec): 1179.657
Elapsed time (sec): 6208.567
Maximum memory used (kb): 220452.
Average memory used (kb): N/A
Minor page faults: 159133
Major page faults: 6
Voluntary context switches: 3586