iterations/neb3_max1_image03_iter28_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 2024.10.16 07:04:28
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.417 0.917 1.000- 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 2.79
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 14 2.77 12 2.77 7 2.77 25 2.79 26 2.79
19 2.79
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.79 23 2.79
26 2.79
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79
20 2.80
6 0.917 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 2.79
24 2.80
7 0.667 0.417 0.999- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.79 18 2.79
29 2.79
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79
22 2.80
9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79
28 2.80
10 0.917 0.667 1.000- 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 2.80
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79
17 2.79
12 0.167 0.667 1.000- 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 15 2.77 14 2.77 30 2.79 29 2.79
31 2.80
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 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 1.000- 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 12 2.77 10 2.77 14 2.77 15 2.77 27 2.79 22 2.80
20 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
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 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.000 0.500 0.079- 36 2.76 22 2.76 27 2.77 24 2.77 34 2.77 28 2.77 18 2.77 17 2.77
35 2.77 16 2.80 5 2.80 10 2.80
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 2.77 2 2.79 15 2.79 11 2.79
22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.76 24 2.76 27 2.77 31 2.77 35 2.77 23 2.77
21 2.77 16 2.80 8 2.80 15 2.80
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.79 8 2.79 4 2.79
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.79 5 2.79 6 2.80
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 3 2.79 14 2.79 7 2.79
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 3 2.79 12 2.79 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 34 2.77 28 2.77 33 2.77 31 2.77 26 2.78
25 2.78 16 2.79 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 12 2.79 10 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.79 13 2.79 11 2.79
31 0.500 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 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.79 9 2.79 4 2.79
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 31 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 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 2.75 22 2.77 36 2.77 20 2.77 39 2.77 44 2.78 46 2.78
24 2.78 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 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 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 52 2.81 56 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 57 2.79 50 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 2.81
41 0.584 0.583 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 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.77 37 2.77 49 2.77 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 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 0.083 0.156- 32 2.76 24 2.76 23 2.76 44 2.77 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 0.155- 28 2.75 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 2.81
48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.62 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 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 0.918 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 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 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 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 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 2.81 44 2.81
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 2.82
45 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.58 67 2.20
66 0.396 0.511 0.317- 69 0.98 65 1.58 67 2.20 49 2.62
67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.60 65 2.20 66 2.20 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.64
69 0.388 0.440 0.335- 65 0.98 66 0.98 67 1.60
70 0.169 0.421 0.314- 68 0.98 67 1.01
71 0.530 0.468 0.404-
72 0.282 0.598 0.430-
73 0.403 0.468 0.415-
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
11.086899990 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
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666650060 0.666752550 0.999533020
0.416718420 0.916679390 0.999528620
0.416721380 0.666749390 0.999541290
0.166690100 0.916727580 0.999466470
0.916660180 0.416672570 0.999540330
0.916601490 0.166649080 0.999456510
0.666706500 0.416691160 0.999469230
0.166653730 0.166694400 0.999535240
0.916621080 0.916864400 0.999478360
0.916629300 0.666822210 0.999544460
0.666702870 0.916736060 0.999472400
0.166673520 0.666802380 0.999553880
0.666848080 0.166651570 0.999462650
0.416787930 0.416695280 0.999549140
0.416797990 0.166659670 0.999542790
0.166692460 0.416720550 0.999490330
0.750108050 0.749847460 0.078264090
0.750115260 0.500080310 0.078245970
0.500095170 0.749966850 0.078375540
0.000477400 0.499724390 0.078528530
0.499960850 0.999988200 0.078250050
0.249764670 0.250347060 0.078481950
0.250157800 0.000038410 0.078223460
0.000424840 0.250321820 0.078387900
0.500036110 0.500120520 0.078231460
0.250147730 0.749994730 0.078246980
0.249844310 0.499794180 0.078440560
0.000314920 0.749467670 0.078321960
0.750273050 0.249833190 0.078245810
0.750108970 0.000097360 0.078248070
0.499570630 0.250198890 0.078303330
0.999996130 0.000121430 0.078219990
0.332675340 0.333125480 0.156168390
0.084242900 0.582058390 0.156388950
0.084483270 0.333483210 0.156641530
0.833674970 0.582907900 0.155778510
0.584121340 0.082989470 0.155552920
0.584062360 0.832855210 0.155683190
0.333967170 0.082453700 0.155691500
0.834087850 0.832916230 0.155525520
0.583958250 0.582503950 0.155803080
0.584513600 0.332191330 0.155356070
0.333852580 0.583203580 0.155584180
0.834211460 0.332570630 0.155546740
0.333654900 0.832825810 0.155734760
0.083509010 0.083073180 0.155519120
0.083318190 0.833196370 0.155454570
0.833903960 0.082794330 0.155900270
0.419956760 0.415215760 0.233480450
0.419671880 0.163097640 0.234487930
0.167990640 0.414637220 0.236659460
0.668229970 0.165086550 0.235176660
0.167772590 0.667338960 0.234460100
0.917613880 0.915632900 0.234926670
0.915948920 0.666984530 0.234705140
0.667968930 0.915243010 0.234823960
0.167996300 0.163230870 0.234565370
0.915703660 0.415640410 0.234693790
0.917588230 0.165312980 0.234916560
0.668025530 0.415377420 0.234994480
0.418073720 0.914698310 0.234864220
0.417981010 0.665590910 0.235332720
0.167752550 0.915283830 0.234801550
0.667266450 0.665602130 0.234952000
0.475456910 0.351817270 0.330845200
0.396306340 0.511119360 0.317278810
0.250836030 0.431037620 0.323077370
0.085773390 0.510346890 0.320951250
0.387837770 0.439526100 0.334575550
0.168666960 0.421248270 0.313922650
0.529709930 0.467965000 0.404277220
0.282330190 0.598333210 0.430289160
0.402917560 0.468292780 0.415213430
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
11.086899990 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
11.086899990 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)
0.66665006 0.66675255 0.99953302
0.41671842 0.91667939 0.99952862
0.41672138 0.66674939 0.99954129
0.16669010 0.91672758 0.99946647
0.91666018 0.41667257 0.99954033
0.91660149 0.16664908 0.99945651
0.66670650 0.41669116 0.99946923
0.16665373 0.16669440 0.99953524
0.91662108 0.91686440 0.99947836
0.91662930 0.66682221 0.99954446
0.66670287 0.91673606 0.99947240
0.16667352 0.66680238 0.99955388
0.66684808 0.16665157 0.99946265
0.41678793 0.41669528 0.99954914
0.41679799 0.16665967 0.99954279
0.16669246 0.41672055 0.99949033
0.75010805 0.74984746 0.07826409
0.75011526 0.50008031 0.07824597
0.50009517 0.74996685 0.07837554
0.00047740 0.49972439 0.07852853
0.49996085 0.99998820 0.07825005
0.24976467 0.25034706 0.07848195
0.25015780 0.00003841 0.07822346
0.00042484 0.25032182 0.07838790
0.50003611 0.50012052 0.07823146
0.25014773 0.74999473 0.07824698
0.24984431 0.49979418 0.07844056
0.00031492 0.74946767 0.07832196
0.75027305 0.24983319 0.07824581
0.75010897 0.00009736 0.07824807
0.49957063 0.25019889 0.07830333
0.99999613 0.00012143 0.07821999
0.33267534 0.33312548 0.15616839
0.08424290 0.58205839 0.15638895
0.08448327 0.33348321 0.15664153
0.83367497 0.58290790 0.15577851
0.58412134 0.08298947 0.15555292
0.58406236 0.83285521 0.15568319
0.33396717 0.08245370 0.15569150
0.83408785 0.83291623 0.15552552
0.58395825 0.58250395 0.15580308
0.58451360 0.33219133 0.15535607
0.33385258 0.58320358 0.15558418
0.83421146 0.33257063 0.15554674
0.33365490 0.83282581 0.15573476
0.08350901 0.08307318 0.15551912
0.08331819 0.83319637 0.15545457
0.83390396 0.08279433 0.15590027
0.41995676 0.41521576 0.23348045
0.41967188 0.16309764 0.23448793
0.16799064 0.41463722 0.23665946
0.66822997 0.16508655 0.23517666
0.16777259 0.66733896 0.23446010
0.91761388 0.91563290 0.23492667
0.91594892 0.66698453 0.23470514
0.66796893 0.91524301 0.23482396
0.16799630 0.16323087 0.23456537
0.91570366 0.41564041 0.23469379
0.91758823 0.16531298 0.23491656
0.66802553 0.41537742 0.23499448
0.41807372 0.91469831 0.23486422
0.41798101 0.66559091 0.23533272
0.16775255 0.91528383 0.23480155
0.66726645 0.66560213 0.23495200
0.47545691 0.35181727 0.33084520
0.39630634 0.51111936 0.31727881
0.25083603 0.43103762 0.32307737
0.08577339 0.51034689 0.32095125
0.38783777 0.43952610 0.33457555
0.16866696 0.42124827 0.31392265
0.52970993 0.46796500 0.40427722
0.28233019 0.59833321 0.43028916
0.40291756 0.46829278 0.41521343
position of ions in cartesian coordinates (Angst):
11.08719197 6.40184931 29.03884312
9.70168181 8.80153113 29.03871528
8.31624017 6.40181897 29.03908338
6.92990997 8.80199382 29.03690968
12.47272330 4.00069712 29.03905549
11.08607989 1.60008732 29.03662032
9.70161490 4.00087561 29.03698986
2.77173531 1.60052246 29.03890761
15.24507820 8.80330751 29.03725511
13.85907296 6.40251816 29.03917548
12.47354855 8.80207525 29.03708196
5.54427830 6.40232776 29.03944915
8.31710262 1.60011122 29.03679870
6.93081555 4.00091517 29.03931144
5.54486718 1.60018900 29.03912696
4.15817217 4.00115780 29.03760287
12.47311483 7.19968817 2.27376043
11.08862306 4.80153962 2.27323400
9.70190887 7.20083450 2.27699832
2.77549006 4.79812225 2.28144305
11.08640053 9.60142375 2.27335254
4.15690233 2.40371657 2.28008979
2.77368743 0.00036880 2.27258003
1.39235665 2.40347423 2.27735741
8.31624344 4.80192570 2.27281245
6.93092115 7.20110219 2.27326335
5.54058293 4.79879234 2.27888731
4.15812804 7.19604160 2.27544169
9.70314007 2.39878263 2.27322935
8.31692284 0.00093481 2.27329501
6.92565465 2.40229391 2.27490045
11.08753022 0.00116591 2.27247922
5.53500267 3.19851664 4.53706810
4.16060419 5.58865520 4.54347590
2.78530507 3.20195140 4.55081395
12.47419181 5.59681180 4.52574114
6.93614286 0.79682647 4.51918721
11.09233219 7.99669016 4.52297187
4.15973858 0.79168226 4.52321329
13.86467805 7.99727604 4.51839117
9.70336824 5.59293326 4.52645496
8.32192985 3.18954736 4.51346824
6.93435005 5.59965078 4.52009539
11.09240769 3.19318923 4.51900767
8.31592674 7.99640787 4.52447010
1.38636806 0.79763022 4.51820524
5.54252286 7.99996582 4.51632991
9.70437603 0.79495283 4.52927856
6.95774640 3.98670950 6.78316976
5.55698377 1.56598803 6.81243948
4.16101612 3.98115463 6.87552766
8.32374788 1.58508463 6.83244875
5.55943808 6.40747975 6.81163096
15.24925852 8.79148321 6.82518594
13.85242946 6.40407668 6.81874996
12.47930859 8.78773967 6.82220197
2.76742034 1.56726725 6.81468930
12.45639673 3.99078680 6.81842021
11.08961318 1.58725870 6.82489222
9.70895620 3.98826169 6.82715598
9.70572587 8.78250971 6.82337162
8.32378359 6.39069578 6.83698267
6.93368589 8.78813161 6.82155090
11.08764853 6.39080351 6.82592184
7.22162466 3.37798655 9.61185040
7.22717337 4.90753147 9.21771408
5.17042947 4.13862368 9.38617622
3.78004346 4.90011457 9.32440731
6.73640953 4.22012613 9.72022606
4.20516244 4.04463087 9.12020954
8.46698160 4.49318329 11.74522755
6.44699681 5.74491848 12.50093710
7.06306430 4.49633048 12.06295081
--------------------------------------------------------------------------------------------------------
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) : 0.4218010E+04 (-0.2538340E+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 247,
dipolmoment 0.000000 0.000000 -0.000290 electrons x Angstroem
Tr[quadrupol] -14401.279380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003517 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866385
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -400078.95016841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91020218
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00150042
eigenvalues EBANDS = 2457.78498913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.00998600 eV
energy without entropy = 4218.00848558 energy(sigma->0) = 4218.00948586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4323554E+04 (-0.3928751E+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 247,
dipolmoment 0.000000 0.000000 -0.000290 electrons x Angstroem
Tr[quadrupol] -14401.279380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003517 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866385
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -400078.95016841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91020218
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00395626
eigenvalues EBANDS = -1865.76381226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.54427207 eV
energy without entropy = -105.54031581 energy(sigma->0) = -105.54295331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3214371E+03 (-0.3007719E+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 247,
dipolmoment 0.000000 0.000000 -0.000290 electrons x Angstroem
Tr[quadrupol] -14401.279380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003517 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866385
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -400078.95016841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91020218
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01412466
eigenvalues EBANDS = -2187.21898231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.98136119 eV
energy without entropy = -426.99548585 energy(sigma->0) = -426.98606941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8528377E+01 (-0.8427956E+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 247,
dipolmoment 0.000000 0.000000 -0.000290 electrons x Angstroem
Tr[quadrupol] -14401.279380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003517 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866385
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -400078.95016841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91020218
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01518743
eigenvalues EBANDS = -2195.74842179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.50973790 eV
energy without entropy = -435.52492533 energy(sigma->0) = -435.51480038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.2868099E+00 (-0.2861788E+00)
number of electron 674.0000014 magnetization 69.8822358
augmentation part 188.3707964 magnetization 53.6036587
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000290 electrons x Angstroem
Tr[quadrupol] -14401.279380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10026E+02 rms(broyden)= 0.10026E+02
rms(prec ) = 0.10100E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866385
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -400078.95016841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91020218
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01519397
eigenvalues EBANDS = -2196.03523818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.79654776 eV
energy without entropy = -435.81174173 energy(sigma->0) = -435.80161242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9695
total energy-change (2. order) : 0.4786633E+02 (-0.1082391E+02)
number of electron 674.0000015 magnetization 67.0096584
augmentation part 199.4820323 magnetization 50.9596862
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.811299 electrons x Angstroem
Tr[quadrupol] -14386.807227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019256 eV
added-field ion interaction 14.696229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72173E+01 rms(broyden)= 0.72166E+01
rms(prec ) = 0.76957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.32915380
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399222.24874753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.06005656
PAW double counting = 52131.62266697 -50423.74717939
entropy T*S EENTRO = 0.02332704
eigenvalues EBANDS = -2934.73236601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.93021343 eV
energy without entropy = -387.95354048 energy(sigma->0) = -387.93798911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.3857488E+03 (-0.4171606E+02)
number of electron 674.0000013 magnetization 65.3865808
augmentation part 182.2514057 magnetization 47.3129627
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.331408 electrons x Angstroem
Tr[quadrupol] -14406.564385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.172760 eV
added-field ion interaction -152.471213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14466E+02 rms(broyden)= 0.14466E+02
rms(prec ) = 0.19324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6234
1.0858 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.00820773
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -400122.63497230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.03631594
PAW double counting = 56185.57081474 -54511.74856972
entropy T*S EENTRO = 0.00430648
eigenvalues EBANDS = -2210.67800032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -773.67902233 eV
energy without entropy = -773.68332881 energy(sigma->0) = -773.68045782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10079
total energy-change (2. order) : 0.2761822E+03 (-0.1155890E+02)
number of electron 674.0000015 magnetization 62.6068847
augmentation part 196.1533717 magnetization 50.0391037
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.440396 electrons x Angstroem
Tr[quadrupol] -14405.264250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.174232 eV
added-field ion interaction 73.331440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91166E+01 rms(broyden)= 0.91162E+01
rms(prec ) = 0.10378E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
1.4205 0.3405 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.80938891
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399828.69258381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.47322876
PAW double counting = 58183.82280576 -56534.87649701
entropy T*S EENTRO = 0.00790740
eigenvalues EBANDS = -2430.80391116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.49678601 eV
energy without entropy = -497.50469341 energy(sigma->0) = -497.49942181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.9183661E+02 (-0.6868843E+01)
number of electron 674.0000015 magnetization 60.3105367
augmentation part 201.0588903 magnetization 47.9490969
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.094960 electrons x Angstroem
Tr[quadrupol] -14383.893718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction -2.003483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53341E+01 rms(broyden)= 0.53340E+01
rms(prec ) = 0.68791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
1.7144 0.6011 0.3942 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64843436
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399204.42581390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89885308
PAW double counting = 60889.28371900 -59269.53125283
entropy T*S EENTRO = -0.00092276
eigenvalues EBANDS = -2863.29606625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.66017417 eV
energy without entropy = -405.65925141 energy(sigma->0) = -405.65986658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) : 0.7808016E+01 (-0.4345116E+01)
number of electron 674.0000015 magnetization 58.6676617
augmentation part 200.0837683 magnetization 43.7331772
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.230011 electrons x Angstroem
Tr[quadrupol] -14406.072413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.145486 eV
added-field ion interaction -60.356030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45970E+01 rms(broyden)= 0.45965E+01
rms(prec ) = 0.64828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
1.8750 0.6571 0.3885 0.3885 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.15066412
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399760.84822875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29162265
PAW double counting = 61363.67643883 -59737.11892985
entropy T*S EENTRO = -0.02460394
eigenvalues EBANDS = -2246.74199613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.85215794 eV
energy without entropy = -397.82755400 energy(sigma->0) = -397.84395663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10266
total energy-change (2. order) : 0.7870079E+01 (-0.2439322E+01)
number of electron 674.0000015 magnetization 56.9133314
augmentation part 199.4669342 magnetization 41.5282166
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.578321 electrons x Angstroem
Tr[quadrupol] -14417.559684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009785 eV
added-field ion interaction -19.103448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45912E+01 rms(broyden)= 0.45910E+01
rms(prec ) = 0.58621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
2.1626 0.7378 0.4076 0.4076 0.1307 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.53894825
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -400002.54577818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44943751
PAW double counting = 61852.83412923 -60227.74011146
entropy T*S EENTRO = -0.00130498
eigenvalues EBANDS = -2039.28027453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.98207903 eV
energy without entropy = -389.98077405 energy(sigma->0) = -389.98164404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.1474900E+02 (-0.7708407E+00)
number of electron 674.0000015 magnetization 55.9768798
augmentation part 200.4756222 magnetization 40.1153264
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.123459 electrons x Angstroem
Tr[quadrupol] -14408.750595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000446 eV
added-field ion interaction 4.814877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27791E+01 rms(broyden)= 0.27782E+01
rms(prec ) = 0.34683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
2.0724 0.6431 0.6431 0.3602 0.3602 0.1296 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46661213
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399804.63349464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02440533
PAW double counting = 62609.37950623 -60993.43246950
entropy T*S EENTRO = -0.00055670
eigenvalues EBANDS = -2235.79995781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.23307982 eV
energy without entropy = -375.23252312 energy(sigma->0) = -375.23289426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) :-0.6419459E-01 (-0.3150239E+00)
number of electron 674.0000015 magnetization 55.3397760
augmentation part 200.8320911 magnetization 39.2935595
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.318987 electrons x Angstroem
Tr[quadrupol] -14404.467656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002977 eV
added-field ion interaction 8.633484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23525E+01 rms(broyden)= 0.23524E+01
rms(prec ) = 0.30134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5924
2.0814 0.5101 0.5101 0.4618 0.4154 0.4154 0.1299 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.28268852
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399703.93341186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03585786
PAW double counting = 62360.50784158 -60742.62346743
entropy T*S EENTRO = -0.00573872
eigenvalues EBANDS = -2341.32391949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.29727442 eV
energy without entropy = -375.29153569 energy(sigma->0) = -375.29536151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10109
total energy-change (2. order) : 0.9065741E+00 (-0.1286874E+00)
number of electron 674.0000015 magnetization 53.9727500
augmentation part 200.8830251 magnetization 37.9475189
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.333419 electrons x Angstroem
Tr[quadrupol] -14401.916544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003252 eV
added-field ion interaction 12.008497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15319E+01 rms(broyden)= 0.15319E+01
rms(prec ) = 0.18172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6205
2.1320 0.7555 0.7555 0.6097 0.3836 0.3836 0.1298 0.2352 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.65742526
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399646.79687270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.28810910
PAW double counting = 62351.07896232 -60733.11141101
entropy T*S EENTRO = -0.00974821
eigenvalues EBANDS = -2399.26004026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.39070036 eV
energy without entropy = -374.38095215 energy(sigma->0) = -374.38745096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.3358055E+01 (-0.1309498E+00)
number of electron 674.0000015 magnetization 51.9348212
augmentation part 201.0145071 magnetization 35.8624294
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.391124 electrons x Angstroem
Tr[quadrupol] -14396.808642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004475 eV
added-field ion interaction 14.086823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12448E+01 rms(broyden)= 0.12447E+01
rms(prec ) = 0.13971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6306
2.0904 0.9190 0.9190 0.5446 0.5446 0.3612 0.3612 0.1298 0.2299 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.73452854
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399549.42936355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.13370707
PAW double counting = 62445.30701963 -60828.43602302
entropy T*S EENTRO = -0.00416605
eigenvalues EBANDS = -2497.81733264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.74875489 eV
energy without entropy = -377.74458884 energy(sigma->0) = -377.74736620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10633
total energy-change (2. order) :-0.5673530E+01 (-0.1364521E+00)
number of electron 674.0000015 magnetization 49.5481070
augmentation part 200.9073171 magnetization 34.2861882
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.513126 electrons x Angstroem
Tr[quadrupol] -14395.506067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007703 eV
added-field ion interaction 32.259734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14277E+01 rms(broyden)= 0.14277E+01
rms(prec ) = 0.17421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6421
1.7992 1.1271 1.1271 0.6950 0.6950 0.3583 0.3583 0.3398 0.1298 0.2405
0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.90421236
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399523.27391471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.10919443
PAW double counting = 62385.40383296 -60766.99704488
entropy T*S EENTRO = -0.02149602
eigenvalues EBANDS = -2546.30994413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42228485 eV
energy without entropy = -383.40078882 energy(sigma->0) = -383.41511950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10900
total energy-change (2. order) :-0.3709353E+01 (-0.1531041E+00)
number of electron 674.0000015 magnetization 47.5216457
augmentation part 200.5543045 magnetization 32.3603195
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.594974 electrons x Angstroem
Tr[quadrupol] -14395.624241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010356 eV
added-field ion interaction 26.754317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97605E+00 rms(broyden)= 0.97602E+00
rms(prec ) = 0.11277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.7531 1.7531 0.9332 0.6917 0.6917 0.5606 0.3527 0.3527 0.1298 0.2486
0.2229 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.39614160
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399550.60927933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77078716
PAW double counting = 62237.21667884 -60615.79081739
entropy T*S EENTRO = -0.00216693
eigenvalues EBANDS = -2517.87585684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.13163776 eV
energy without entropy = -387.12947083 energy(sigma->0) = -387.13091545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.3257902E+01 (-0.6910587E-01)
number of electron 674.0000015 magnetization 44.8575238
augmentation part 200.4329206 magnetization 30.1778971
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.694235 electrons x Angstroem
Tr[quadrupol] -14395.353060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014100 eV
added-field ion interaction 25.003760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69075E+00 rms(broyden)= 0.69073E+00
rms(prec ) = 0.75739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6702
1.9206 1.9206 0.9437 0.6701 0.6701 0.6630 0.3658 0.3658 0.4035 0.1298
0.2395 0.2317 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.64184108
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399555.90042735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.30806673
PAW double counting = 62235.66713612 -60613.69399871
entropy T*S EENTRO = -0.00773469
eigenvalues EBANDS = -2512.16729769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.38953936 eV
energy without entropy = -390.38180467 energy(sigma->0) = -390.38696113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10941
total energy-change (2. order) :-0.3847559E+01 (-0.7527863E-01)
number of electron 674.0000015 magnetization 41.5430962
augmentation part 200.4461380 magnetization 27.6989876
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.792297 electrons x Angstroem
Tr[quadrupol] -14394.264003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018365 eV
added-field ion interaction 26.171657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66815E+00 rms(broyden)= 0.66814E+00
rms(prec ) = 0.74891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
2.1099 2.1099 0.9077 0.9077 0.7156 0.7156 0.6130 0.3627 0.3627 0.1298
0.3184 0.2420 0.2279 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.80547340
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399534.40983262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.62190537
PAW double counting = 62283.00969643 -60661.60452067
entropy T*S EENTRO = -0.01297644
eigenvalues EBANDS = -2535.40971859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.23709798 eV
energy without entropy = -394.22412155 energy(sigma->0) = -394.23277250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.3320444E+01 (-0.9934745E-01)
number of electron 674.0000015 magnetization 38.2522196
augmentation part 200.4865764 magnetization 25.6080056
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.838671 electrons x Angstroem
Tr[quadrupol] -14394.172560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020577 eV
added-field ion interaction 42.717262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72981E+00 rms(broyden)= 0.72981E+00
rms(prec ) = 0.84360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.2617 2.2617 1.0845 1.0845 0.7086 0.7086 0.5404 0.4437 0.3589 0.3589
0.1298 0.3125 0.2375 0.2254 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.34886578
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399515.51037089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.47249554
PAW double counting = 62285.78403903 -60664.72901482
entropy T*S EENTRO = -0.01456485
eigenvalues EBANDS = -2571.67186704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.55754212 eV
energy without entropy = -397.54297727 energy(sigma->0) = -397.55268717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11723
total energy-change (2. order) :-0.2761483E+01 (-0.9837184E-01)
number of electron 674.0000015 magnetization 35.2082586
augmentation part 200.4244814 magnetization 23.8482563
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.840872 electrons x Angstroem
Tr[quadrupol] -14394.540750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020686 eV
added-field ion interaction 45.338194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68790E+00 rms(broyden)= 0.68789E+00
rms(prec ) = 0.78043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
2.6970 2.2963 1.2457 1.2457 0.6831 0.6831 0.5828 0.5828 0.3596 0.3596
0.1298 0.3452 0.1890 0.2350 0.2350 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.96968988
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399518.55125094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.62509905
PAW double counting = 62247.27317964 -60626.06853234
entropy T*S EENTRO = -0.01458769
eigenvalues EBANDS = -2572.31549785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.31902513 eV
energy without entropy = -400.30443743 energy(sigma->0) = -400.31416256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11707
total energy-change (2. order) :-0.2644068E+01 (-0.7827535E-01)
number of electron 674.0000015 magnetization 29.5657838
augmentation part 200.3229434 magnetization 19.3081636
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.786841 electrons x Angstroem
Tr[quadrupol] -14394.872845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018113 eV
added-field ion interaction 37.729666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60971E+00 rms(broyden)= 0.60970E+00
rms(prec ) = 0.69331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8338
4.0068 2.2713 1.3786 1.3786 0.6821 0.6821 0.6688 0.6688 0.3607 0.3607
0.4323 0.1298 0.2970 0.2410 0.2268 0.1889 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.36373452
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399530.01012679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.68127038
PAW double counting = 62184.70774121 -60563.11415195
entropy T*S EENTRO = -0.01621109
eigenvalues EBANDS = -2554.33822478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.96309337 eV
energy without entropy = -402.94688228 energy(sigma->0) = -402.95768968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12858
total energy-change (2. order) :-0.4420279E+01 (-0.1929213E+00)
number of electron 674.0000015 magnetization 26.1828104
augmentation part 200.1101723 magnetization 18.2493100
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.614364 electrons x Angstroem
Tr[quadrupol] -14396.018803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011042 eV
added-field ion interaction 23.960133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65178E+00 rms(broyden)= 0.65177E+00
rms(prec ) = 0.77309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8565
4.6629 2.3686 1.4124 1.4124 0.6880 0.6880 0.6860 0.6860 0.5223 0.3606
0.3606 0.1298 0.2991 0.2991 0.2342 0.2283 0.1890 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.60127160
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399558.73970543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.37468935
PAW double counting = 62062.28348114 -60440.02097130
entropy T*S EENTRO = -0.02556773
eigenvalues EBANDS = -2513.61944552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38337276 eV
energy without entropy = -407.35780503 energy(sigma->0) = -407.37485018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11839
total energy-change (2. order) :-0.2001161E+01 (-0.6432084E-01)
number of electron 674.0000015 magnetization 25.0900806
augmentation part 200.0110825 magnetization 18.7958858
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.451415 electrons x Angstroem
Tr[quadrupol] -14397.381159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005962 eV
added-field ion interaction 16.258280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69062E+00 rms(broyden)= 0.69062E+00
rms(prec ) = 0.83334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
4.6269 2.3509 1.4077 1.4077 0.6875 0.6875 0.6881 0.6881 0.5245 0.3606
0.3606 0.1298 0.3020 0.3020 0.2355 0.2279 0.1889 0.1900 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.90449921
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399582.30190862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84999685
PAW double counting = 61981.93466174 -60359.35785045
entropy T*S EENTRO = -0.02194150
eigenvalues EBANDS = -2483.15486635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38453398 eV
energy without entropy = -409.36259249 energy(sigma->0) = -409.37722015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.2252366E+00 (-0.8134793E-02)
number of electron 674.0000015 magnetization 24.5609893
augmentation part 199.9869397 magnetization 18.7588125
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.429871 electrons x Angstroem
Tr[quadrupol] -14398.949888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005406 eV
added-field ion interaction 33.438408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63972E+00 rms(broyden)= 0.63972E+00
rms(prec ) = 0.75960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
4.6003 2.3404 1.4038 1.4038 0.6892 0.6892 0.6943 0.6943 0.4380 0.5424
0.3605 0.3605 0.3079 0.3079 0.1298 0.2341 0.2286 0.1887 0.1887 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.08518303
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399591.89567664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66967330
PAW double counting = 61954.24310017 -60331.57249673
entropy T*S EENTRO = -0.02161255
eigenvalues EBANDS = -2490.88081634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60977063 eV
energy without entropy = -409.58815807 energy(sigma->0) = -409.60256644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10698
total energy-change (2. order) :-0.3200772E+00 (-0.2494973E-02)
number of electron 674.0000015 magnetization 24.7450970
augmentation part 199.9794050 magnetization 19.2133704
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.429345 electrons x Angstroem
Tr[quadrupol] -14399.677616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005393 eV
added-field ion interaction 42.364550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63043E+00 rms(broyden)= 0.63043E+00
rms(prec ) = 0.74194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8010
4.5899 2.3348 1.4008 1.4008 0.9460 0.6919 0.6919 0.6952 0.6952 0.5473
0.3604 0.3604 0.1298 0.2710 0.2710 0.2964 0.2964 0.2351 0.2278 0.1888
0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.01133858
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399595.92484111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36748451
PAW double counting = 61943.40417182 -60320.72532398
entropy T*S EENTRO = -0.02096333
eigenvalues EBANDS = -2495.80458940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92984779 eV
energy without entropy = -409.90888446 energy(sigma->0) = -409.92286001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) : 0.4195021E-01 (-0.3872553E-03)
number of electron 674.0000015 magnetization 25.5657352
augmentation part 199.9798205 magnetization 19.9393220
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.456041 electrons x Angstroem
Tr[quadrupol] -14399.782580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006084 eV
added-field ion interaction 49.080754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61299E+00 rms(broyden)= 0.61299E+00
rms(prec ) = 0.71415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7959
4.5491 2.3330 1.4071 1.3946 1.3946 0.6943 0.6943 0.6977 0.6977 0.5350
0.3615 0.3615 0.3499 0.3499 0.1298 0.2903 0.2903 0.2358 0.2275 0.1888
0.1902 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.72685054
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399594.93559956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38530039
PAW double counting = 61946.71678189 -60324.03807464
entropy T*S EENTRO = -0.02218365
eigenvalues EBANDS = -2503.48384767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88789758 eV
energy without entropy = -409.86571393 energy(sigma->0) = -409.88050303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) : 0.1692829E+00 (-0.1175717E-02)
number of electron 674.0000015 magnetization 28.7169217
augmentation part 199.9937386 magnetization 22.6449687
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.496215 electrons x Angstroem
Tr[quadrupol] -14399.668006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007204 eV
added-field ion interaction 56.365417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60653E+00 rms(broyden)= 0.60653E+00
rms(prec ) = 0.70773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9161
4.6902 3.6357 2.3645 1.3854 1.3854 0.7741 0.7741 0.7051 0.7051 0.6745
0.6745 0.5278 0.3604 0.3604 0.1298 0.3241 0.3241 0.2437 0.2437 0.2260
0.1886 0.1919 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.01039472
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399589.26096350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.53593532
PAW double counting = 61955.75920192 -60333.06607315
entropy T*S EENTRO = -0.02351331
eigenvalues EBANDS = -2516.43647184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71861471 eV
energy without entropy = -409.69510140 energy(sigma->0) = -409.71077694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15404
total energy-change (2. order) : 0.3669560E+00 (-0.1405727E-01)
number of electron 674.0000015 magnetization 34.1671111
augmentation part 200.0486348 magnetization 26.4267887
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.500487 electrons x Angstroem
Tr[quadrupol] -14397.057242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007328 eV
added-field ion interaction 35.944935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77959E+00 rms(broyden)= 0.77958E+00
rms(prec ) = 0.97929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
7.0281 5.2282 2.4508 1.4203 1.4203 0.9641 0.9641 0.6920 0.6920 0.6696
0.6696 0.5474 0.3603 0.3603 0.3420 0.3420 0.1298 0.2967 0.2482 0.2391
0.2268 0.1886 0.1909 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.58978819
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399564.54011697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.25187563
PAW double counting = 61967.83711366 -60345.04888157
entropy T*S EENTRO = -0.02289511
eigenvalues EBANDS = -2521.18141772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35165876 eV
energy without entropy = -409.32876365 energy(sigma->0) = -409.34402706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16439
total energy-change (2. order) : 0.1149125E+01 (-0.2591665E-01)
number of electron 674.0000015 magnetization 31.8426625
augmentation part 200.0199048 magnetization 21.8754853
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.610123 electrons x Angstroem
Tr[quadrupol] -14394.773074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010890 eV
added-field ion interaction 31.076282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81141E+00 rms(broyden)= 0.81140E+00
rms(prec ) = 0.98683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
6.0180 5.3690 2.4363 1.4188 1.4188 0.9587 0.9587 0.6931 0.6931 0.6616
0.6616 0.5552 0.3602 0.3602 0.1630 0.3408 0.3408 0.1298 0.2957 0.2470
0.2395 0.2268 0.1886 0.1909 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.71757243
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399542.91199193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.96090063
PAW double counting = 61989.29061172 -60366.24319399
entropy T*S EENTRO = -0.00965057
eigenvalues EBANDS = -2538.76965728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.20253384 eV
energy without entropy = -408.19288328 energy(sigma->0) = -408.19931699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12834
total energy-change (2. order) :-0.9055896E+00 (-0.3663322E-02)
number of electron 674.0000015 magnetization 20.5026018
augmentation part 200.0254735 magnetization 11.2073857
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.523884 electrons x Angstroem
Tr[quadrupol] -14395.229108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008029 eV
added-field ion interaction 21.994499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82662E+00 rms(broyden)= 0.82662E+00
rms(prec ) = 0.10275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
7.5715 2.2744 2.2744 2.3589 1.4786 1.4786 0.9586 0.9586 0.6935 0.6935
0.6224 0.6111 0.6111 0.3602 0.3602 0.3799 0.3799 0.1298 0.3038 0.2510
0.2385 0.2264 0.2321 0.1886 0.1910 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.63865025
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399553.89103453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.99019821
PAW double counting = 61965.43861176 -60342.40677276
entropy T*S EENTRO = -0.01534921
eigenvalues EBANDS = -2518.62530233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.10812348 eV
energy without entropy = -409.09277427 energy(sigma->0) = -409.10300708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17474
total energy-change (2. order) :-0.2398452E+01 (-0.1097837E+00)
number of electron 674.0000015 magnetization 10.3661576
augmentation part 199.9365612 magnetization 6.0033256
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.125090 electrons x Angstroem
Tr[quadrupol] -14400.301216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction 3.012392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80659E+00 rms(broyden)= 0.80657E+00
rms(prec ) = 0.96277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
10.4665 2.9965 2.9965 2.3354 1.5179 1.5179 0.9912 0.9912 0.6930 0.6930
0.6458 0.6458 0.5251 0.5251 0.3603 0.3603 0.3765 0.1298 0.3160 0.2927
0.2419 0.2419 0.2267 0.1732 0.1912 0.1883 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.66411499
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399630.49644523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.41991834
PAW double counting = 61836.61346691 -60213.55710547
entropy T*S EENTRO = -0.00821251
eigenvalues EBANDS = -2422.90518757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50657541 eV
energy without entropy = -411.49836290 energy(sigma->0) = -411.50383791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17282
total energy-change (2. order) :-0.1994048E+01 (-0.6044064E-01)
number of electron 674.0000015 magnetization 2.7683102
augmentation part 199.8344895 magnetization 1.1407556
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.180582 electrons x Angstroem
Tr[quadrupol] -14405.864710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000954 eV
added-field ion interaction -3.809943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47905E+00 rms(broyden)= 0.47902E+00
rms(prec ) = 0.49845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
12.6302 3.0517 3.0517 2.3009 1.5445 1.5445 0.9483 0.9483 0.6930 0.6930
0.6807 0.6807 0.5053 0.5053 0.3603 0.3603 0.3965 0.1298 0.3106 0.3106
0.2778 0.2415 0.2415 0.2267 0.1727 0.1911 0.1884 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84128349
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399712.24010914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38154574
PAW double counting = 61749.83543722 -60126.56880295
entropy T*S EENTRO = 0.01580558
eigenvalues EBANDS = -2334.52865808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50062301 eV
energy without entropy = -413.51642859 energy(sigma->0) = -413.50589153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16289
total energy-change (2. order) :-0.1920105E+01 (-0.2795468E-01)
number of electron 674.0000015 magnetization 3.1888820
augmentation part 199.8246730 magnetization 2.8670147
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.392446 electrons x Angstroem
Tr[quadrupol] -14409.146286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004506 eV
added-field ion interaction -23.501775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42549E+00 rms(broyden)= 0.42548E+00
rms(prec ) = 0.45080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
12.8025 2.9654 2.9654 2.2510 1.5653 1.5653 0.8740 0.8740 0.6924 0.6924
0.6669 0.6669 0.5352 0.5352 0.4050 0.4050 0.3604 0.3604 0.3784 0.1298
0.3093 0.2844 0.2421 0.2421 0.2267 0.1911 0.1887 0.1730 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.14589984
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399764.03153178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53172204
PAW double counting = 61707.49232105 -60084.31309937
entropy T*S EENTRO = 0.00639970
eigenvalues EBANDS = -2263.01531470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42072809 eV
energy without entropy = -415.42712779 energy(sigma->0) = -415.42286132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.5364514E-01 (-0.1426388E-02)
number of electron 674.0000015 magnetization 5.5544848
augmentation part 199.8379055 magnetization 5.2374605
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.380067 electrons x Angstroem
Tr[quadrupol] -14408.744993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004226 eV
added-field ion interaction -29.564341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36838E+00 rms(broyden)= 0.36838E+00
rms(prec ) = 0.39993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
13.7459 3.1000 3.1000 2.0695 1.6950 1.6950 1.0219 1.0219 0.8977 0.8977
0.6945 0.6945 0.5947 0.5947 0.5391 0.5391 0.3603 0.3603 0.1298 0.3584
0.3400 0.3051 0.2695 0.2417 0.2417 0.2267 0.1911 0.1886 0.1729 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.08361416
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399760.75248676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45100203
PAW double counting = 61735.70560033 -60112.80668347
entropy T*S EENTRO = 0.00633197
eigenvalues EBANDS = -2259.92462662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47437323 eV
energy without entropy = -415.48070520 energy(sigma->0) = -415.47648388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15304
total energy-change (2. order) :-0.6213445E+00 (-0.1246084E-01)
number of electron 674.0000015 magnetization 3.7442884
augmentation part 199.8913845 magnetization 3.0178748
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.361458 electrons x Angstroem
Tr[quadrupol] -14408.166074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003822 eV
added-field ion interaction -31.352194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30945E+00 rms(broyden)= 0.30944E+00
rms(prec ) = 0.35708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
16.0006 3.1124 3.1124 1.9341 1.9341 1.6656 1.0631 1.0631 1.0320 1.0320
0.6938 0.6938 0.5844 0.5844 0.5234 0.5234 0.3603 0.3603 0.4154 0.3676
0.1298 0.3233 0.2943 0.2561 0.2419 0.2419 0.2267 0.1911 0.1886 0.1729
0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.29616482
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399742.74981965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70211982
PAW double counting = 61824.75101773 -60202.78299930
entropy T*S EENTRO = 0.00553536
eigenvalues EBANDS = -2275.08061169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09571777 eV
energy without entropy = -416.10125314 energy(sigma->0) = -416.09756289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14426
total energy-change (2. order) :-0.2717917E+00 (-0.6268020E-02)
number of electron 674.0000015 magnetization 1.9709807
augmentation part 199.9427636 magnetization 1.5485461
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.487063 electrons x Angstroem
Tr[quadrupol] -14409.609661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006940 eV
added-field ion interaction -24.808289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26010E+00 rms(broyden)= 0.26009E+00
rms(prec ) = 0.30903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
18.4769 2.9342 2.9342 2.1513 2.1513 1.4467 1.2185 1.2185 1.0199 1.0199
0.6935 0.6935 0.6217 0.6217 0.5797 0.5220 0.5220 0.3603 0.3603 0.3780
0.3573 0.1298 0.3095 0.2828 0.2267 0.2425 0.2425 0.2422 0.1729 0.1911
0.1886 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.83695134
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399743.31192625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26636426
PAW double counting = 61846.50585315 -60225.05171756
entropy T*S EENTRO = 0.00467563
eigenvalues EBANDS = -2280.38058518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36750949 eV
energy without entropy = -416.37218512 energy(sigma->0) = -416.36906803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12773
total energy-change (2. order) :-0.1439974E+00 (-0.2610775E-02)
number of electron 674.0000015 magnetization 1.2082657
augmentation part 199.9843108 magnetization 1.1427461
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.493626 electrons x Angstroem
Tr[quadrupol] -14409.582514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007129 eV
added-field ion interaction -33.979344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28376E+00 rms(broyden)= 0.28376E+00
rms(prec ) = 0.35503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
20.1375 2.8316 2.8316 2.2770 2.2770 1.4197 1.3397 1.3397 1.0279 1.0279
0.6937 0.6937 0.6734 0.6734 0.6281 0.5037 0.5037 0.3603 0.3603 0.4187
0.3570 0.1298 0.3151 0.2896 0.2607 0.2415 0.2415 0.2267 0.1729 0.1886
0.1911 0.1857 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.66570877
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399738.61975630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01364384
PAW double counting = 61843.79444958 -60222.55784639
entropy T*S EENTRO = 0.00416044
eigenvalues EBANDS = -2275.57474195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51150689 eV
energy without entropy = -416.51566733 energy(sigma->0) = -416.51289370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11906
total energy-change (2. order) :-0.2245283E-01 (-0.1464730E-02)
number of electron 674.0000015 magnetization 1.3918496
augmentation part 200.0214136 magnetization 1.4616491
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.503370 electrons x Angstroem
Tr[quadrupol] -14409.968445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007413 eV
added-field ion interaction -22.635132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24663E+00 rms(broyden)= 0.24663E+00
rms(prec ) = 0.31371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
20.7016 2.8278 2.8278 2.3332 2.3332 1.4108 1.4108 1.4552 1.0233 1.0233
0.6941 0.6941 0.7099 0.7099 0.6036 0.5078 0.5078 0.4946 0.3603 0.3603
0.3531 0.3531 0.1298 0.3114 0.2879 0.2268 0.2443 0.2443 0.2400 0.1911
0.1886 0.1854 0.1729 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.00963641
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399725.64808972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86458935
PAW double counting = 61846.77439884 -60225.71160973
entropy T*S EENTRO = 0.00438064
eigenvalues EBANDS = -2299.59014064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53395972 eV
energy without entropy = -416.53834036 energy(sigma->0) = -416.53541993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11121
total energy-change (2. order) :-0.1104101E+00 (-0.8991607E-03)
number of electron 674.0000015 magnetization 1.9463107
augmentation part 200.0495663 magnetization 1.9675549
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.467997 electrons x Angstroem
Tr[quadrupol] -14409.588029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006408 eV
added-field ion interaction -15.459169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20901E+00 rms(broyden)= 0.20900E+00
rms(prec ) = 0.26953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
20.6973 2.8421 2.8421 2.3367 2.3367 1.5678 1.4690 1.4690 1.0073 1.0073
0.6945 0.6945 0.7851 0.7851 0.5447 0.5447 0.5508 0.5508 0.3603 0.3603
0.4195 0.3720 0.1298 0.3206 0.2990 0.2757 0.2267 0.2415 0.2415 0.2422
0.1911 0.1886 0.1855 0.1729 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.18660474
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399707.47496779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65493627
PAW double counting = 61856.03607435 -60235.09590920
entropy T*S EENTRO = 0.00338808
eigenvalues EBANDS = -2324.71737136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64436979 eV
energy without entropy = -416.64775786 energy(sigma->0) = -416.64549915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.9820990E-01 (-0.9400614E-03)
number of electron 674.0000015 magnetization 2.1639024
augmentation part 200.0677388 magnetization 2.0399510
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.400903 electrons x Angstroem
Tr[quadrupol] -14408.082717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004702 eV
added-field ion interaction -22.812082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16845E+00 rms(broyden)= 0.16845E+00
rms(prec ) = 0.21390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
20.9435 2.8148 2.8148 2.4097 2.4097 1.7473 1.4485 1.4485 1.0072 1.0072
0.9090 0.9090 0.6940 0.6940 0.5632 0.5632 0.5278 0.5278 0.5247 0.3603
0.3603 0.3777 0.1298 0.3506 0.3166 0.2937 0.2819 0.2268 0.2423 0.2423
0.2390 0.1911 0.1886 0.1855 0.1729 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.83539743
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399682.30495995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46693398
PAW double counting = 61862.64662560 -60241.72527881
entropy T*S EENTRO = 0.00285656
eigenvalues EBANDS = -2342.42702963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74257969 eV
energy without entropy = -416.74543625 energy(sigma->0) = -416.74353188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11521
total energy-change (2. order) :-0.1187219E+00 (-0.9215744E-03)
number of electron 674.0000015 magnetization 2.1170820
augmentation part 200.0892687 magnetization 1.9113550
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.342589 electrons x Angstroem
Tr[quadrupol] -14407.248963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003434 eV
added-field ion interaction -14.383109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12691E+00 rms(broyden)= 0.12691E+00
rms(prec ) = 0.15101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
21.1310 2.7919 2.7919 2.4655 2.4655 1.8582 1.4183 1.4183 1.0189 1.0189
0.9809 0.9809 0.6937 0.6937 0.6109 0.6109 0.5074 0.5074 0.5356 0.3603
0.3603 0.4336 0.1298 0.3430 0.3430 0.3053 0.2899 0.2448 0.2448 0.2406
0.2266 0.2271 0.1911 0.1886 0.1855 0.1729 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.26563833
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399654.35898593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24897358
PAW double counting = 61864.00027963 -60243.06694900
entropy T*S EENTRO = 0.00312216
eigenvalues EBANDS = -2378.71625546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86130156 eV
energy without entropy = -416.86442372 energy(sigma->0) = -416.86234228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10733
total energy-change (2. order) :-0.1417726E+00 (-0.3840211E-03)
number of electron 674.0000015 magnetization 1.9676786
augmentation part 200.1060223 magnetization 1.7443801
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.299966 electrons x Angstroem
Tr[quadrupol] -14406.662089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002632 eV
added-field ion interaction -9.908679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10614E+00 rms(broyden)= 0.10614E+00
rms(prec ) = 0.12336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
21.3122 2.7608 2.7608 2.6058 2.6058 2.0701 1.3760 1.3760 1.1382 1.1382
0.9996 0.9996 0.6938 0.6938 0.6759 0.6759 0.5207 0.5207 0.5401 0.5401
0.3603 0.3603 0.3618 0.3618 0.1298 0.3129 0.2959 0.2715 0.2268 0.2422
0.2422 0.2391 0.1911 0.1886 0.1729 0.1855 0.1829 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.74086982
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399636.68101143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04466274
PAW double counting = 61865.19563318 -60244.27086718
entropy T*S EENTRO = 0.00236845
eigenvalues EBANDS = -2400.79760489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00307418 eV
energy without entropy = -417.00544263 energy(sigma->0) = -417.00386366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11087
total energy-change (2. order) :-0.1207586E+00 (-0.4625768E-03)
number of electron 674.0000015 magnetization 1.7241336
augmentation part 200.1232790 magnetization 1.4981733
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.243374 electrons x Angstroem
Tr[quadrupol] -14405.571298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001733 eV
added-field ion interaction -12.396096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85605E-01 rms(broyden)= 0.85604E-01
rms(prec ) = 0.97979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
21.5361 2.9984 2.9984 2.7447 2.7447 2.1614 1.4240 1.4240 1.2177 1.2177
1.0175 1.0175 0.6940 0.6940 0.7244 0.7244 0.5789 0.5789 0.5259 0.5259
0.3603 0.3603 0.3936 0.3691 0.1298 0.3249 0.3063 0.2867 0.2756 0.2268
0.2423 0.2423 0.2389 0.1911 0.1886 0.1855 0.1729 0.1709 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.25435204
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399614.91634325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85413955
PAW double counting = 61866.74374177 -60245.81412414
entropy T*S EENTRO = 0.00294359
eigenvalues EBANDS = -2420.01141751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12383282 eV
energy without entropy = -417.12677641 energy(sigma->0) = -417.12481402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11916
total energy-change (2. order) :-0.1207597E+00 (-0.7442787E-03)
number of electron 674.0000015 magnetization 1.2704677
augmentation part 200.1475904 magnetization 1.0436069
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.153764 electrons x Angstroem
Tr[quadrupol] -14404.240140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000692 eV
added-field ion interaction -8.290674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64019E-01 rms(broyden)= 0.64017E-01
rms(prec ) = 0.71946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
21.8878 3.2276 3.2276 2.7559 2.7559 1.9053 1.6793 1.6793 1.1726 1.1726
1.0441 1.0441 0.6940 0.6940 0.8089 0.8089 0.6059 0.6059 0.5250 0.5250
0.5085 0.3603 0.3603 0.3648 0.3648 0.1298 0.3121 0.3063 0.2847 0.2600
0.2268 0.2422 0.2422 0.2382 0.1911 0.1886 0.1855 0.1729 0.1696 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.36081556
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399582.48208013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63592380
PAW double counting = 61873.51278904 -60252.60793279
entropy T*S EENTRO = 0.00250758
eigenvalues EBANDS = -2456.42949076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24459255 eV
energy without entropy = -417.24710014 energy(sigma->0) = -417.24542842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11403
total energy-change (2. order) :-0.6153445E-01 (-0.4781549E-03)
number of electron 674.0000015 magnetization 0.7853515
augmentation part 200.1649950 magnetization 0.6260753
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.093404 electrons x Angstroem
Tr[quadrupol] -14403.274021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -4.478783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49329E-01 rms(broyden)= 0.49327E-01
rms(prec ) = 0.53615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
22.1003 3.3948 3.3948 2.7698 2.7698 2.1607 2.1607 1.4841 1.2036 1.2036
1.0084 1.0084 0.8988 0.8988 0.6939 0.6939 0.6268 0.6268 0.5710 0.5240
0.5240 0.3603 0.3603 0.3951 0.1298 0.3676 0.3416 0.3210 0.2961 0.2798
0.2268 0.2537 0.2419 0.2419 0.2389 0.1911 0.1886 0.1855 0.1729 0.1695
0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17314253
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399557.58413419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50030966
PAW double counting = 61881.00082464 -60260.15610223
entropy T*S EENTRO = 0.00237196
eigenvalues EBANDS = -2485.00541450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30612701 eV
energy without entropy = -417.30849897 energy(sigma->0) = -417.30691766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12067
total energy-change (2. order) :-0.3371605E-01 (-0.7311246E-03)
number of electron 674.0000015 magnetization 0.5737360
augmentation part 200.1829296 magnetization 0.4954387
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.021238 electrons x Angstroem
Tr[quadrupol] -14401.974538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.764902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36632E-01 rms(broyden)= 0.36629E-01
rms(prec ) = 0.38006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
22.1092 5.2195 2.7714 2.7714 2.7451 2.7451 2.3290 1.3748 1.2836 1.2836
0.9831 0.9831 0.9480 0.9480 0.6940 0.6940 0.7676 0.6047 0.6047 0.5228
0.5228 0.5118 0.3603 0.3603 0.3688 0.3688 0.1298 0.3276 0.3086 0.2893
0.2759 0.2268 0.2467 0.2418 0.2418 0.2381 0.1911 0.1886 0.1855 0.1729
0.1694 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88726542
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399526.13192089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38593065
PAW double counting = 61892.17524212 -60271.41982552
entropy T*S EENTRO = 0.00194555
eigenvalues EBANDS = -2520.00135553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33984306 eV
energy without entropy = -417.34178861 energy(sigma->0) = -417.34049158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12618
total energy-change (2. order) :-0.4973874E-01 (-0.1111288E-02)
number of electron 674.0000015 magnetization 0.4603650
augmentation part 200.2003319 magnetization 0.4045200
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.069471 electrons x Angstroem
Tr[quadrupol] -14400.221785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 2.087525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31198E-01 rms(broyden)= 0.31193E-01
rms(prec ) = 0.33075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
22.1949 6.4919 2.7706 2.7706 2.8519 2.8519 2.2209 1.3303 1.3303 1.3135
0.9918 0.9918 0.9511 0.9511 0.9546 0.6940 0.6940 0.6116 0.6116 0.5233
0.5233 0.5472 0.4771 0.3603 0.3603 0.3635 0.3635 0.1298 0.3194 0.3068
0.2892 0.2716 0.2268 0.2448 0.2418 0.2418 0.2381 0.1911 0.1886 0.1855
0.1729 0.1694 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73956529
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399487.35800720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25934442
PAW double counting = 61906.65606991 -60285.99447501
entropy T*S EENTRO = 0.00172661
eigenvalues EBANDS = -2561.45668095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38958179 eV
energy without entropy = -417.39130841 energy(sigma->0) = -417.39015733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.7160011E-01 (-0.4101916E-03)
number of electron 674.0000015 magnetization 0.2210671
augmentation part 200.2025452 magnetization 0.1816977
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.102377 electrons x Angstroem
Tr[quadrupol] -14399.796079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction 7.352686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27700E-01 rms(broyden)= 0.27697E-01
rms(prec ) = 0.30980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
22.3790 7.2578 2.7707 2.7707 2.9132 2.9132 2.1124 1.3692 1.3692 1.2697
1.2697 1.0002 1.0002 0.9697 0.9697 0.6939 0.6939 0.6141 0.6141 0.6162
0.5235 0.5235 0.5808 0.3603 0.3603 0.1298 0.3844 0.3612 0.3612 0.3174
0.3037 0.2873 0.2706 0.2268 0.2424 0.2424 0.2423 0.2385 0.1911 0.1886
0.1855 0.1729 0.1694 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.00456062
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399475.46147737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17817963
PAW double counting = 61911.05571538 -60290.42531321
entropy T*S EENTRO = 0.00158373
eigenvalues EBANDS = -2578.57730581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46118190 eV
energy without entropy = -417.46276563 energy(sigma->0) = -417.46170981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.9955863E-01 (-0.5572327E-03)
number of electron 674.0000015 magnetization -0.0138753
augmentation part 200.1992019 magnetization -0.0074710
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.104332 electrons x Angstroem
Tr[quadrupol] -14399.458407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction 5.314096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25665E-01 rms(broyden)= 0.25664E-01
rms(prec ) = 0.30727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
22.6368 6.3529 2.6504 2.6504 2.5918 2.5918 1.7056 1.7056 0.9430 0.9430
1.0030 1.0030 0.9560 0.7366 0.5157 0.5157 0.5901 0.5901 0.4877 0.4877
0.4723 0.3930 0.1399 0.3625 0.3432 0.3264 0.3264 0.2977 0.2870 0.1655
0.1689 0.1729 0.1858 0.1920 0.1916 0.2696 0.2327 0.2455 0.2419 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96595898
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399471.09203622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09043845
PAW double counting = 61909.08064685 -60288.44478054
entropy T*S EENTRO = 0.00155165
eigenvalues EBANDS = -2580.92539485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56074053 eV
energy without entropy = -417.56229218 energy(sigma->0) = -417.56125775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.3035311E-01 (-0.2699611E-03)
number of electron 674.0000015 magnetization 0.0887388
augmentation part 200.1852140 magnetization 0.1474191
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.062895 electrons x Angstroem
Tr[quadrupol] -14399.795173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 2.828220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21730E-01 rms(broyden)= 0.21729E-01
rms(prec ) = 0.25192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
22.3343 7.7957 2.6617 2.6617 2.7367 2.1853 2.1853 1.5610 1.1142 1.1142
0.9462 0.9462 0.8946 0.8946 0.6090 0.6090 0.4976 0.4976 0.4899 0.4899
0.5373 0.4138 0.3861 0.3521 0.3222 0.3222 0.1519 0.3014 0.2949 0.1657
0.1680 0.1707 0.1859 0.1930 0.1914 0.2716 0.2599 0.2327 0.2458 0.2412
0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.48028545
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399481.56576199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09901414
PAW double counting = 61898.74351026 -60278.02192255
entropy T*S EENTRO = 0.00174859
eigenvalues EBANDS = -2568.09084267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59109364 eV
energy without entropy = -417.59284223 energy(sigma->0) = -417.59167650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11195
total energy-change (2. order) :-0.3065611E-01 (-0.1818090E-03)
number of electron 674.0000015 magnetization 0.0048511
augmentation part 200.1805129 magnetization 0.0267040
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.067241 electrons x Angstroem
Tr[quadrupol] -14399.430937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 2.823027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14191E-01 rms(broyden)= 0.14190E-01
rms(prec ) = 0.16948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
22.3875 8.5395 2.5940 2.5940 2.7381 2.2355 2.2355 1.4809 1.3301 1.3301
0.9436 0.9436 0.8622 0.8622 0.5012 0.5012 0.6073 0.5638 0.5638 0.4891
0.4891 0.5537 0.3863 0.3601 0.3601 0.3217 0.3217 0.3079 0.2891 0.1619
0.1656 0.1656 0.1700 0.2716 0.1862 0.1938 0.2560 0.2327 0.2452 0.2418
0.2382 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47507611
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399475.59772703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07166294
PAW double counting = 61900.82836986 -60280.08943401
entropy T*S EENTRO = 0.00158389
eigenvalues EBANDS = -2574.07415664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62174975 eV
energy without entropy = -417.62333364 energy(sigma->0) = -417.62227771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10674
total energy-change (2. order) :-0.1565854E-01 (-0.5503062E-04)
number of electron 674.0000015 magnetization -0.1614986
augmentation part 200.1797444 magnetization -0.1300079
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.064536 electrons x Angstroem
Tr[quadrupol] -14399.310527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 2.516897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13299E-01 rms(broyden)= 0.13299E-01
rms(prec ) = 0.17392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
22.5829 9.0984 2.5841 2.5841 2.7378 2.3306 2.3306 1.5540 1.5540 1.1317
0.9384 0.9384 0.8618 0.8618 0.7076 0.5016 0.5016 0.6160 0.6160 0.5815
0.5185 0.5185 0.4246 0.3855 0.3512 0.3512 0.3185 0.3185 0.1574 0.1660
0.1660 0.1700 0.1857 0.1927 0.1915 0.2992 0.2900 0.2713 0.2327 0.2512
0.2457 0.2383 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.16895653
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399473.57078490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05389064
PAW double counting = 61901.23731129 -60280.49785402
entropy T*S EENTRO = 0.00163793
eigenvalues EBANDS = -2575.79344090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63740829 eV
energy without entropy = -417.63904622 energy(sigma->0) = -417.63795427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10949
total energy-change (2. order) :-0.2982793E-01 (-0.5020589E-04)
number of electron 674.0000015 magnetization -0.1813339
augmentation part 200.1814701 magnetization -0.1194862
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.056099 electrons x Angstroem
Tr[quadrupol] -14399.285344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction 2.187844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15007E-01 rms(broyden)= 0.15007E-01
rms(prec ) = 0.17947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
22.5894 9.8333 2.5562 2.5562 2.7450 2.4794 2.4794 1.6073 1.6073 1.1856
1.1856 0.9435 0.9435 0.7928 0.7928 0.6703 0.6703 0.5157 0.5157 0.5944
0.5207 0.5207 0.5234 0.3867 0.3717 0.3630 0.1445 0.3194 0.3194 0.1655
0.1686 0.1707 0.1856 0.1918 0.1918 0.3093 0.2965 0.2822 0.2708 0.2327
0.2475 0.2444 0.2415 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83993295
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399472.97050517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01951337
PAW double counting = 61900.09409547 -60279.36177780
entropy T*S EENTRO = 0.00176591
eigenvalues EBANDS = -2576.05313608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66723622 eV
energy without entropy = -417.66900213 energy(sigma->0) = -417.66782485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11055
total energy-change (2. order) :-0.4099836E-01 (-0.4140948E-04)
number of electron 674.0000015 magnetization -0.0972246
augmentation part 200.1821760 magnetization -0.0351924
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.045525 electrons x Angstroem
Tr[quadrupol] -14399.287685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 1.775486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14557E-01 rms(broyden)= 0.14557E-01
rms(prec ) = 0.18144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
19.2495 7.6132 2.4138 2.4138 2.4673 2.3135 2.3135 1.2076 1.2076 1.0066
1.0066 0.8426 0.8426 0.7604 0.7604 0.6251 0.6251 0.5931 0.5931 0.4854
0.4854 0.0808 0.4042 0.3759 0.3647 0.1654 0.1689 0.1793 0.1865 0.1919
0.2097 0.3118 0.3048 0.2898 0.2754 0.2695 0.2389 0.2459 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42760622
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399473.34942161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97822687
PAW double counting = 61898.29327014 -60277.56179630
entropy T*S EENTRO = 0.00176155
eigenvalues EBANDS = -2575.26075658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70823458 eV
energy without entropy = -417.70999613 energy(sigma->0) = -417.70882176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10457
total energy-change (2. order) : 0.6656304E-02 (-0.1778337E-04)
number of electron 674.0000015 magnetization -0.0652961
augmentation part 200.1804611 magnetization -0.0256867
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.042990 electrons x Angstroem
Tr[quadrupol] -14399.370242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.804863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10683E-01 rms(broyden)= 0.10683E-01
rms(prec ) = 0.12006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
18.9415 8.6436 2.4302 2.4302 2.4758 2.3959 2.3959 1.3249 1.3249 1.0366
1.0366 0.8582 0.8582 0.7589 0.7589 0.6177 0.6177 0.5962 0.5962 0.4948
0.4948 0.0748 0.4013 0.3929 0.3719 0.3315 0.1686 0.1655 0.1770 0.2044
0.1908 0.1869 0.3112 0.2940 0.2889 0.2740 0.2677 0.2390 0.2427 0.2427
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45699008
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399475.59834588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99019712
PAW double counting = 61897.65969694 -60276.92275253
entropy T*S EENTRO = 0.00185743
eigenvalues EBANDS = -2573.05209656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70157827 eV
energy without entropy = -417.70343570 energy(sigma->0) = -417.70219742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11307
total energy-change (2. order) :-0.3597076E-01 (-0.2676121E-04)
number of electron 674.0000015 magnetization -0.0199949
augmentation part 200.1797990 magnetization 0.0083520
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.040312 electrons x Angstroem
Tr[quadrupol] -14399.428451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 3.015500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79963E-02 rms(broyden)= 0.79956E-02
rms(prec ) = 0.90870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
18.9432 9.2341 2.4881 2.4881 2.5452 2.4476 2.4476 1.4627 1.4627 0.8518
0.8518 1.0016 1.0016 0.7688 0.7688 0.7443 0.6133 0.6133 0.5947 0.5947
0.0588 0.4666 0.4666 0.4020 0.3724 0.3511 0.1655 0.1686 0.1754 0.1916
0.1916 0.1870 0.3140 0.3110 0.2944 0.2770 0.2679 0.2531 0.2391 0.2466
0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.66763358
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399476.21001799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95726136
PAW double counting = 61898.06979453 -60277.33746237
entropy T*S EENTRO = 0.00169100
eigenvalues EBANDS = -2573.64932426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73754903 eV
energy without entropy = -417.73924002 energy(sigma->0) = -417.73811269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.2023665E-01 (-0.1884325E-04)
number of electron 674.0000015 magnetization 0.0202311
augmentation part 200.1794417 magnetization 0.0348428
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.028486 electrons x Angstroem
Tr[quadrupol] -14399.458590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.875897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35339E-02 rms(broyden)= 0.35333E-02
rms(prec ) = 0.37821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
18.6601 9.9099 2.4580 2.4580 2.5995 2.5435 2.5435 1.7388 1.3338 1.1569
1.1569 0.8566 0.8566 0.9764 0.7665 0.7665 0.5982 0.5982 0.5919 0.5919
0.5836 0.0685 0.4890 0.4427 0.4054 0.3711 0.3568 0.1655 0.1685 0.1776
0.1910 0.1910 0.1862 0.3104 0.3104 0.2988 0.2716 0.2716 0.2525 0.2384
0.2427 0.2435 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.52805402
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399477.65721342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93860343
PAW double counting = 61897.58768667 -60276.85715013
entropy T*S EENTRO = 0.00175838
eigenvalues EBANDS = -2571.06239977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75778568 eV
energy without entropy = -417.75954406 energy(sigma->0) = -417.75837180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9432
total energy-change (2. order) :-0.5647260E-02 (-0.9768944E-05)
number of electron 674.0000015 magnetization 0.0394403
augmentation part 200.1794313 magnetization 0.0418147
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.021994 electrons x Angstroem
Tr[quadrupol] -14399.495108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.448394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32189E-02 rms(broyden)= 0.32185E-02
rms(prec ) = 0.34916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
18.4046 10.5611 2.4680 2.4680 2.7222 2.6656 2.6656 1.9404 1.2916 1.2916
1.2217 0.8624 0.8624 1.0151 0.7679 0.7679 0.6000 0.6000 0.6114 0.5949
0.5949 0.5046 0.0695 0.4395 0.4016 0.3701 0.3701 0.1655 0.1685 0.1775
0.1912 0.1912 0.1863 0.3237 0.3149 0.3103 0.2968 0.2735 0.2702 0.2525
0.2385 0.2472 0.2427 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10056035
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399478.74847239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93437681
PAW double counting = 61897.28287498 -60276.55010078
entropy T*S EENTRO = 0.00175169
eigenvalues EBANDS = -2569.54729874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76343294 eV
energy without entropy = -417.76518463 energy(sigma->0) = -417.76401684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8451
total energy-change (2. order) :-0.2374531E-02 (-0.5673580E-05)
number of electron 674.0000015 magnetization 0.0194865
augmentation part 200.1793211 magnetization 0.0145192
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.017518 electrons x Angstroem
Tr[quadrupol] -14399.532679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.258125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24440E-02 rms(broyden)= 0.24436E-02
rms(prec ) = 0.25964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
11.5453 11.5453 3.1199 2.5749 1.9938 1.9938 1.9606 1.4728 1.4728 1.0532
1.0532 0.7270 0.7270 0.8794 0.6132 0.6132 0.6491 0.6491 0.0480 0.5186
0.4527 0.4161 0.4161 0.3603 0.3520 0.1654 0.1686 0.1797 0.1871 0.1909
0.3111 0.2965 0.2189 0.2723 0.2712 0.2677 0.2398 0.2419 0.2476 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91029725
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399479.64557076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93275303
PAW double counting = 61897.07688447 -60276.34198969
entropy T*S EENTRO = 0.00175742
eigenvalues EBANDS = -2568.46281432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76580747 eV
energy without entropy = -417.76756489 energy(sigma->0) = -417.76639328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7502
total energy-change (2. order) :-0.1285184E-02 (-0.2621333E-05)
number of electron 674.0000015 magnetization -0.0008285
augmentation part 200.1793742 magnetization -0.0032717
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.015516 electrons x Angstroem
Tr[quadrupol] -14399.555274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.206982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16580E-02 rms(broyden)= 0.16576E-02
rms(prec ) = 0.18619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
11.6742 11.6742 3.4796 2.5240 1.9900 1.9900 1.9628 1.5601 1.5601 1.0565
1.0565 0.7298 0.7298 0.8554 0.7100 0.7100 0.6090 0.6090 0.0455 0.5181
0.4659 0.4546 0.3934 0.3934 0.3645 0.3557 0.1654 0.1686 0.1797 0.1869
0.1908 0.3104 0.2967 0.2192 0.2714 0.2714 0.2392 0.2491 0.2491 0.2423
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85915568
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399480.08986255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93184188
PAW double counting = 61897.05946045 -60276.32419164
entropy T*S EENTRO = 0.00175789
eigenvalues EBANDS = -2567.96812949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76709265 eV
energy without entropy = -417.76885054 energy(sigma->0) = -417.76767862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6974
total energy-change (2. order) :-0.8703556E-03 (-0.1574374E-05)
number of electron 674.0000015 magnetization 0.0019193
augmentation part 200.1795586 magnetization 0.0029876
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.012722 electrons x Angstroem
Tr[quadrupol] -14399.582213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 1.027557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91382E-03 rms(broyden)= 0.91339E-03
rms(prec ) = 0.10202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
12.3282 11.2504 3.6201 2.0010 2.0010 2.5282 2.0042 1.8269 1.8269 1.0359
1.0359 0.9343 0.9343 0.7385 0.7385 0.6192 0.6192 0.6276 0.6276 0.0605
0.5177 0.4530 0.4530 0.4035 0.3585 0.3554 0.3361 0.1654 0.1686 0.1783
0.1867 0.1911 0.3088 0.2977 0.2222 0.2716 0.2716 0.2392 0.2480 0.2480
0.2423 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67973357
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399480.68626443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93143670
PAW double counting = 61897.00432543 -60276.26999841
entropy T*S EENTRO = 0.00175128
eigenvalues EBANDS = -2567.19182229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76796301 eV
energy without entropy = -417.76971429 energy(sigma->0) = -417.76854677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6765
total energy-change (2. order) :-0.4538768E-03 (-0.1154017E-05)
number of electron 674.0000015 magnetization -0.0010360
augmentation part 200.1795054 magnetization -0.0006886
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.010692 electrons x Angstroem
Tr[quadrupol] -14399.583410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.608378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90568E-03 rms(broyden)= 0.90526E-03
rms(prec ) = 0.12287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
12.7232 11.1360 3.8645 2.5366 2.0191 2.0191 2.0419 1.9816 1.7992 1.1779
0.9975 0.9975 0.9005 0.7423 0.7423 0.6842 0.6842 0.6146 0.6146 0.0608
0.5180 0.5180 0.4607 0.4194 0.4194 0.3608 0.3533 0.1654 0.1686 0.1776
0.1865 0.1919 0.3248 0.3098 0.2975 0.2219 0.2715 0.2715 0.2388 0.2476
0.2476 0.2426 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26055544
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399481.15698385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93211682
PAW double counting = 61897.10809736 -60276.37389244
entropy T*S EENTRO = 0.00175446
eigenvalues EBANDS = -2566.30293981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76841689 eV
energy without entropy = -417.77017134 energy(sigma->0) = -417.76900171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4922
total energy-change (2. order) :-0.2376547E-03 (-0.3092971E-06)
number of electron 674.0000015 magnetization -0.0065796
augmentation part 200.1794355 magnetization -0.0057231
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.010005 electrons x Angstroem
Tr[quadrupol] -14399.590028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.479759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68594E-03 rms(broyden)= 0.68548E-03
rms(prec ) = 0.92937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
12.8806 10.9697 4.1735 2.0268 2.0268 2.5201 2.1956 2.0038 1.6701 1.4092
1.0195 1.0195 0.7574 0.7574 0.8528 0.8528 0.6134 0.6134 0.6637 0.0609
0.5524 0.5057 0.4710 0.4710 0.3927 0.3651 0.3590 0.3590 0.1654 0.1686
0.1780 0.1866 0.1916 0.3183 0.3094 0.2976 0.2198 0.2715 0.2715 0.2389
0.2475 0.2475 0.2425 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13193698
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399481.46143291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93258340
PAW double counting = 61897.13805434 -60276.40396884
entropy T*S EENTRO = 0.00175347
eigenvalues EBANDS = -2565.87045612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76865454 eV
energy without entropy = -417.77040801 energy(sigma->0) = -417.76923903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4241
total energy-change (2. order) :-0.1820452E-03 (-0.1610978E-06)
number of electron 674.0000015 magnetization -0.0043870
augmentation part 200.1793933 magnetization -0.0024752
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.009171 electrons x Angstroem
Tr[quadrupol] -14399.603786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.439758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63792E-03 rms(broyden)= 0.63742E-03
rms(prec ) = 0.82434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
9.5159 9.5159 4.6365 2.3726 2.2088 1.9278 1.9278 1.2437 1.2437 1.1942
1.1942 0.9816 0.6066 0.6066 0.7120 0.7120 0.6128 0.5554 0.5554 0.0615
0.5277 0.5277 0.4523 0.3847 0.3769 0.3609 0.1654 0.1675 0.1830 0.1887
0.3174 0.3086 0.2198 0.2926 0.2774 0.2680 0.2374 0.2436 0.2447 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09193691
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399481.79467872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93312207
PAW double counting = 61897.07541418 -60276.34120906
entropy T*S EENTRO = 0.00175357
eigenvalues EBANDS = -2565.49805067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76883659 eV
energy without entropy = -417.77059015 energy(sigma->0) = -417.76942111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.9926138E-04 (-0.1362661E-06)
number of electron 674.0000015 magnetization 0.0017077
augmentation part 200.1793582 magnetization 0.0029740
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.008601 electrons x Angstroem
Tr[quadrupol] -14399.613724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.412413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52903E-03 rms(broyden)= 0.52844E-03
rms(prec ) = 0.70287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
9.6087 9.6087 4.8041 2.5595 2.2380 1.9719 1.9719 1.2690 1.2690 1.2107
1.2107 1.0346 0.6153 0.6153 0.7900 0.0599 0.6620 0.6620 0.5319 0.5319
0.5774 0.5652 0.4781 0.4266 0.1653 0.1676 0.1830 0.1889 0.3795 0.3698
0.3453 0.2192 0.3082 0.3082 0.2924 0.2778 0.2681 0.2373 0.2436 0.2448
0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06459138
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399482.05954509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93369870
PAW double counting = 61897.04360248 -60276.30924747
entropy T*S EENTRO = 0.00175348
eigenvalues EBANDS = -2565.20666448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76893585 eV
energy without entropy = -417.77068933 energy(sigma->0) = -417.76952034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3835
total energy-change (2. order) :-0.3743373E-04 (-0.1106842E-06)
number of electron 674.0000015 magnetization -0.0008446
augmentation part 200.1792822 magnetization -0.0009789
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.008124 electrons x Angstroem
Tr[quadrupol] -14399.623773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.413776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42348E-03 rms(broyden)= 0.42275E-03
rms(prec ) = 0.59577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
9.6256 9.6256 4.9645 2.6504 2.2350 1.9838 1.9838 1.2632 1.2632 1.2371
1.2371 1.2411 0.8080 0.6106 0.6106 0.6749 0.6749 0.0607 0.6209 0.5277
0.5277 0.5640 0.5153 0.4500 0.3944 0.1654 0.1675 0.1831 0.1888 0.3673
0.3603 0.2160 0.3083 0.3153 0.2947 0.2961 0.2763 0.2680 0.2366 0.2437
0.2448 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06595461
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399482.29912176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93436734
PAW double counting = 61897.07838623 -60276.34398503
entropy T*S EENTRO = 0.00175283
eigenvalues EBANDS = -2564.96920263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76897328 eV
energy without entropy = -417.77072612 energy(sigma->0) = -417.76955756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2902
total energy-change (2. order) :-0.4876675E-04 (-0.3307886E-07)
number of electron 674.0000015 magnetization -0.0017077
augmentation part 200.1793049 magnetization -0.0012862
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.007720 electrons x Angstroem
Tr[quadrupol] -14399.632386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.439261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32520E-03 rms(broyden)= 0.32425E-03
rms(prec ) = 0.45094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
9.3821 9.3821 5.5116 2.8381 2.2846 2.0129 2.0129 1.2702 1.2702 1.3849
1.2847 1.2287 0.9075 0.6105 0.6105 0.7105 0.7105 0.6427 0.5757 0.5757
0.0640 0.5477 0.5285 0.4526 0.4052 0.3808 0.3724 0.3561 0.1654 0.1675
0.1794 0.1858 0.2064 0.2916 0.3083 0.3093 0.2762 0.2683 0.2319 0.2538
0.2419 0.2448 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09143975
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399482.43543102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93448146
PAW double counting = 61897.04713810 -60276.31292006
entropy T*S EENTRO = 0.00175400
eigenvalues EBANDS = -2564.85835942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76902205 eV
energy without entropy = -417.77077605 energy(sigma->0) = -417.76960671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3633553E-04 (-0.4561602E-07)
number of electron 674.0000015 magnetization -0.0024897
augmentation part 200.1793237 magnetization -0.0018836
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.007511 electrons x Angstroem
Tr[quadrupol] -14399.638760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.449780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19084E-03 rms(broyden)= 0.18920E-03
rms(prec ) = 0.22271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
10.1687 8.2000 5.9609 3.0627 2.3175 2.1422 2.1422 1.2657 1.2657 1.5296
1.3239 1.1100 1.1100 0.8080 0.6083 0.6083 0.6617 0.6617 0.6510 0.0610
0.5175 0.5175 0.5310 0.5310 0.4309 0.3849 0.3749 0.3595 0.1652 0.1672
0.1805 0.1805 0.1853 0.2178 0.3173 0.3051 0.3093 0.2920 0.2767 0.2677
0.2401 0.2447 0.2492 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10195909
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399482.55777307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93461993
PAW double counting = 61897.02674430 -60276.29260039
entropy T*S EENTRO = 0.00175388
eigenvalues EBANDS = -2564.74663726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76905838 eV
energy without entropy = -417.77081227 energy(sigma->0) = -417.76964301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2971
total energy-change (2. order) :-0.1930641E-04 (-0.3186363E-07)
number of electron 674.0000015 magnetization 0.0009197
augmentation part 200.1793555 magnetization 0.0016687
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.007396 electrons x Angstroem
Tr[quadrupol] -14399.642984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.464974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16737E-03 rms(broyden)= 0.16551E-03
rms(prec ) = 0.19141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
10.7774 6.8534 3.7733 2.9858 2.3551 2.2647 2.0311 1.4953 1.1781 1.0159
0.9154 0.9154 0.7525 0.6500 0.6500 0.0647 0.6119 0.5882 0.5882 0.4945
0.4945 0.5133 0.4277 0.3795 0.3738 0.1650 0.1665 0.1769 0.1912 0.3321
0.3145 0.3097 0.2219 0.2821 0.2821 0.2735 0.2397 0.2537 0.2451 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11715293
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399482.62635194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93463674
PAW double counting = 61897.00454327 -60276.27044292
entropy T*S EENTRO = 0.00175526
eigenvalues EBANDS = -2564.69324617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76907769 eV
energy without entropy = -417.77083295 energy(sigma->0) = -417.76966278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) : 0.4776521E-06 (-0.2071323E-07)
number of electron 674.0000015 magnetization 0.0009197
augmentation part 200.1793555 magnetization 0.0016687
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.007307 electrons x Angstroem
Tr[quadrupol] -14399.645241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.481169 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13334822
Ewald energy TEWEN = 349597.81224182
-Hartree energ DENC = -399482.67174175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93480372
PAW double counting = 61897.02583542 -60276.29164278
entropy T*S EENTRO = 0.00175452
eigenvalues EBANDS = -2564.66430968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76907721 eV
energy without entropy = -417.77083173 energy(sigma->0) = -417.76966205
--------------------------------------------------------------------------------------------------------
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 -73.8921 2 -73.8913 3 -73.8939 4 -73.8870 5 -73.8848
6 -73.8695 7 -73.8874 8 -73.8844 9 -73.8716 10 -73.8850
11 -73.8874 12 -73.8871 13 -73.8708 14 -73.8845 15 -73.8848
16 -73.8655 17 -74.4100 18 -74.4029 19 -74.4140 20 -74.4013
21 -74.4083 22 -74.4020 23 -74.4045 24 -74.3772 25 -74.4078
26 -74.4119 27 -74.4005 28 -74.3819 29 -74.4221 30 -74.4161
31 -74.3773 32 -74.4173 33 -74.3991 34 -74.3910 35 -74.4109
36 -74.3983 37 -74.3940 38 -74.4005 39 -74.4003 40 -74.3937
41 -74.3943 42 -74.4046 43 -74.4005 44 -74.3989 45 -74.3963
46 -74.4033 47 -74.3980 48 -74.3903 49 -73.9403 50 -73.8668
51 -74.2062 52 -73.8748 53 -73.8680 54 -73.8916 55 -73.8650
56 -73.9066 57 -73.8699 58 -73.8714 59 -73.8872 60 -73.9001
61 -73.9011 62 -73.8826 63 -73.9080 64 -73.9002 65 -41.2406
66 -40.9990 67 -39.8526 68 -40.6782 69 -77.7513 70 -77.1533
71 -76.2464 72 -76.2269 73 -94.5432
E-fermi : -0.2250 XC(G=0): -5.1697 alpha+bet : -5.3831
Fermi energy: -0.2250468909
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1561 1.00000
2 -22.3220 1.00000
3 -21.4939 1.00000
4 -20.6425 1.00000
5 -10.3543 1.00000
6 -10.0179 1.00000
7 -9.8451 1.00000
8 -9.5694 1.00000
9 -8.4787 1.00000
10 -8.0155 1.00000
11 -8.0099 1.00000
12 -8.0071 1.00000
13 -8.0059 1.00000
14 -8.0003 1.00000
15 -7.9996 1.00000
16 -7.4246 1.00000
17 -7.3307 1.00000
18 -7.3076 1.00000
19 -7.0948 1.00000
20 -7.0752 1.00000
21 -7.0712 1.00000
22 -6.9924 1.00000
23 -6.9340 1.00000
24 -6.9298 1.00000
25 -6.9288 1.00000
26 -6.9096 1.00000
27 -6.9077 1.00000
28 -6.9067 1.00000
29 -6.9044 1.00000
30 -6.9034 1.00000
31 -6.7560 1.00000
32 -6.4729 1.00000
33 -6.4677 1.00000
34 -6.4635 1.00000
35 -6.3618 1.00000
36 -6.3111 1.00000
37 -6.1777 1.00000
38 -6.1670 1.00000
39 -6.1656 1.00000
40 -6.1653 1.00000
41 -6.1632 1.00000
42 -6.1613 1.00000
43 -6.1608 1.00000
44 -6.1600 1.00000
45 -6.1578 1.00000
46 -6.1550 1.00000
47 -6.1534 1.00000
48 -6.1522 1.00000
49 -6.1501 1.00000
50 -6.1483 1.00000
51 -6.1452 1.00000
52 -6.0631 1.00000
53 -6.0572 1.00000
54 -6.0563 1.00000
55 -6.0243 1.00000
56 -6.0093 1.00000
57 -6.0008 1.00000
58 -5.9969 1.00000
59 -5.9954 1.00000
60 -5.9926 1.00000
61 -5.8731 1.00000
62 -5.8061 1.00000
63 -5.8024 1.00000
64 -5.8001 1.00000
65 -5.7959 1.00000
66 -5.7890 1.00000
67 -5.7238 1.00000
68 -5.6835 1.00000
69 -5.6783 1.00000
70 -5.6773 1.00000
71 -5.6736 1.00000
72 -5.6730 1.00000
73 -5.6387 1.00000
74 -5.3349 1.00000
75 -5.3270 1.00000
76 -5.3235 1.00000
77 -5.3217 1.00000
78 -5.3204 1.00000
79 -5.3183 1.00000
80 -5.2500 1.00000
81 -5.2269 1.00000
82 -5.2220 1.00000
83 -5.1771 1.00000
84 -5.1662 1.00000
85 -5.1637 1.00000
86 -5.1623 1.00000
87 -5.1607 1.00000
88 -5.1427 1.00000
89 -5.1280 1.00000
90 -5.1255 1.00000
91 -5.1241 1.00000
92 -5.1206 1.00000
93 -5.1158 1.00000
94 -5.1126 1.00000
95 -4.8652 1.00000
96 -4.7251 1.00000
97 -4.7128 1.00000
98 -4.7094 1.00000
99 -4.7034 1.00000
100 -4.7002 1.00000
101 -4.6848 1.00000
102 -4.6646 1.00000
103 -4.6641 1.00000
104 -4.6613 1.00000
105 -4.6577 1.00000
106 -4.6543 1.00000
107 -4.6524 1.00000
108 -4.6503 1.00000
109 -4.6465 1.00000
110 -4.6459 1.00000
111 -4.6425 1.00000
112 -4.6346 1.00000
113 -4.5963 1.00000
114 -4.5236 1.00000
115 -4.5204 1.00000
116 -4.5169 1.00000
117 -4.5139 1.00000
118 -4.5118 1.00000
119 -4.4541 1.00000
120 -4.2724 1.00000
121 -4.2389 1.00000
122 -4.2332 1.00000
123 -4.2307 1.00000
124 -4.2237 1.00000
125 -4.2208 1.00000
126 -4.2173 1.00000
127 -4.2150 1.00000
128 -4.2113 1.00000
129 -4.1604 1.00000
130 -4.1365 1.00000
131 -4.1313 1.00000
132 -4.1167 1.00000
133 -4.0817 1.00000
134 -4.0736 1.00000
135 -4.0670 1.00000
136 -4.0652 1.00000
137 -4.0612 1.00000
138 -4.0595 1.00000
139 -4.0284 1.00000
140 -3.9261 1.00000
141 -3.9190 1.00000
142 -3.9138 1.00000
143 -3.9124 1.00000
144 -3.9099 1.00000
145 -3.9050 1.00000
146 -3.9000 1.00000
147 -3.8990 1.00000
148 -3.8849 1.00000
149 -3.7941 1.00000
150 -3.7924 1.00000
151 -3.6889 1.00000
152 -3.6846 1.00000
153 -3.6822 1.00000
154 -3.6797 1.00000
155 -3.6750 1.00000
156 -3.6599 1.00000
157 -3.6089 1.00000
158 -3.6017 1.00000
159 -3.5981 1.00000
160 -3.4835 1.00000
161 -3.4425 1.00000
162 -3.4351 1.00000
163 -3.4333 1.00000
164 -3.4321 1.00000
165 -3.4286 1.00000
166 -3.4226 1.00000
167 -3.3589 1.00000
168 -3.3417 1.00000
169 -3.3327 1.00000
170 -3.3313 1.00000
171 -3.3231 1.00000
172 -3.3169 1.00000
173 -3.3117 1.00000
174 -3.3110 1.00000
175 -3.2652 1.00000
176 -3.2639 1.00000
177 -3.2498 1.00000
178 -3.2462 1.00000
179 -3.2447 1.00000
180 -3.2406 1.00000
181 -3.2375 1.00000
182 -3.2361 1.00000
183 -3.2350 1.00000
184 -3.2339 1.00000
185 -3.2331 1.00000
186 -3.2317 1.00000
187 -3.2283 1.00000
188 -3.2280 1.00000
189 -3.2241 1.00000
190 -3.2207 1.00000
191 -3.2196 1.00000
192 -3.2176 1.00000
193 -3.2145 1.00000
194 -3.1972 1.00000
195 -3.1039 1.00000
196 -3.1011 1.00000
197 -3.0936 1.00000
198 -3.0925 1.00000
199 -3.0890 1.00000
200 -3.0862 1.00000
201 -3.0433 1.00000
202 -3.0422 1.00000
203 -3.0320 1.00000
204 -3.0244 1.00000
205 -3.0191 1.00000
206 -2.9972 1.00000
207 -2.9811 1.00000
208 -2.9514 1.00000
209 -2.9438 1.00000
210 -2.9427 1.00000
211 -2.9305 1.00000
212 -2.9146 1.00000
213 -2.9127 1.00000
214 -2.9100 1.00000
215 -2.8970 1.00000
216 -2.8757 1.00000
217 -2.8303 1.00000
218 -2.5394 1.00000
219 -2.5347 1.00000
220 -2.5294 1.00000
221 -2.5293 1.00000
222 -2.5252 1.00000
223 -2.5183 1.00000
224 -2.4561 1.00000
225 -2.4553 1.00000
226 -2.4518 1.00000
227 -2.4513 1.00000
228 -2.4507 1.00000
229 -2.4477 1.00000
230 -2.4084 1.00000
231 -2.4051 1.00000
232 -2.3999 1.00000
233 -2.3549 1.00000
234 -2.3448 1.00000
235 -2.3191 1.00000
236 -2.2657 1.00000
237 -2.2608 1.00000
238 -2.2541 1.00000
239 -2.2520 1.00000
240 -2.2504 1.00000
241 -2.2445 1.00000
242 -2.2364 1.00000
243 -2.1678 1.00000
244 -2.1636 1.00000
245 -2.1605 1.00000
246 -2.1575 1.00000
247 -2.1221 1.00000
248 -2.0607 1.00000
249 -1.8880 1.00000
250 -1.8823 1.00000
251 -1.8787 1.00000
252 -1.8580 1.00000
253 -1.8570 1.00000
254 -1.8552 1.00000
255 -1.8246 1.00000
256 -1.8095 1.00000
257 -1.8044 1.00000
258 -1.7916 1.00000
259 -1.7794 1.00000
260 -1.7758 1.00000
261 -1.7741 1.00000
262 -1.7717 1.00000
263 -1.7514 1.00000
264 -1.7474 1.00000
265 -1.7451 1.00000
266 -1.7434 1.00000
267 -1.7400 1.00000
268 -1.7371 1.00000
269 -1.5874 1.00000
270 -1.5820 1.00000
271 -1.5806 1.00000
272 -1.5666 1.00000
273 -1.5527 1.00000
274 -1.5508 1.00000
275 -1.5202 1.00000
276 -1.5145 1.00000
277 -1.5059 1.00000
278 -1.5020 1.00000
279 -1.4964 1.00000
280 -1.4748 1.00000
281 -1.4557 1.00000
282 -1.4526 1.00000
283 -1.4465 1.00000
284 -1.4431 1.00000
285 -1.4375 1.00000
286 -1.4257 1.00000
287 -1.4174 1.00000
288 -1.3006 1.00000
289 -1.2998 1.00000
290 -1.2863 1.00000
291 -1.2838 1.00000
292 -1.2799 1.00000
293 -1.2786 1.00000
294 -1.2686 1.00000
295 -1.1901 1.00000
296 -1.1864 1.00000
297 -1.1746 1.00000
298 -0.9942 1.00000
299 -0.9884 1.00000
300 -0.9640 1.00000
301 -0.7966 1.00000
302 -0.7885 1.00000
303 -0.7678 1.00000
304 -0.7634 1.00000
305 -0.7610 1.00000
306 -0.7580 1.00000
307 -0.7088 1.00000
308 -0.7057 1.00000
309 -0.6797 1.00000
310 -0.5704 1.00000
311 -0.5648 1.00000
312 -0.5610 1.00000
313 -0.5542 1.00000
314 -0.5527 1.00000
315 -0.4871 1.00000
316 -0.4545 1.00000
317 -0.4436 1.00000
318 -0.3870 1.00002
319 -0.3640 1.00030
320 -0.3621 1.00037
321 -0.3548 1.00075
322 -0.2570 0.93695
323 -0.2464 0.82788
324 -0.2037 0.17276
325 -0.2002 0.13129
326 -0.1864 0.01693
327 -0.1850 0.00986
328 -0.1839 0.00437
329 -0.1824 -0.00244
330 -0.1812 -0.00718
331 -0.1780 -0.01787
332 -0.1755 -0.02415
333 -0.1747 -0.02580
334 -0.1723 -0.02992
335 -0.1525 -0.02980
336 -0.1363 -0.01541
337 -0.1337 -0.01339
338 -0.1309 -0.01146
339 0.0177 -0.00000
340 0.0272 -0.00000
341 0.0344 -0.00000
342 0.0408 -0.00000
343 0.0454 -0.00000
344 0.0494 -0.00000
345 0.0521 -0.00000
346 0.0527 -0.00000
347 0.0677 -0.00000
348 0.0692 -0.00000
349 0.0737 -0.00000
350 0.0767 -0.00000
351 0.0792 -0.00000
352 0.0821 -0.00000
353 0.2135 -0.00000
354 0.3413 -0.00000
355 0.3454 -0.00000
356 0.3564 -0.00000
357 0.3788 -0.00000
358 0.3791 -0.00000
359 0.3825 -0.00000
360 0.4747 -0.00000
361 0.7137 -0.00000
362 0.7179 -0.00000
363 0.7678 -0.00000
364 1.5409 0.00000
365 1.8292 0.00000
366 1.8319 0.00000
367 1.8337 0.00000
368 1.8358 0.00000
369 1.8373 0.00000
370 1.8374 0.00000
371 2.1051 0.00000
372 2.1092 0.00000
373 2.1429 0.00000
374 2.1468 0.00000
375 2.1595 0.00000
376 2.1673 0.00000
377 2.1741 0.00000
378 2.1845 0.00000
379 2.3168 0.00000
380 2.3563 0.00000
381 2.3602 0.00000
382 2.3704 0.00000
383 2.3762 0.00000
384 2.3829 0.00000
385 2.4172 0.00000
386 2.5052 0.00000
387 2.5122 0.00000
388 2.5440 0.00000
389 2.8424 0.00000
390 2.8488 0.00000
391 2.8559 0.00000
392 3.4526 0.00000
393 3.4754 0.00000
394 3.4791 0.00000
395 3.4872 0.00000
396 3.5038 0.00000
397 3.5852 0.00000
398 4.1501 0.00000
399 4.2656 0.00000
400 4.3475 0.00000
401 4.4465 0.00000
402 4.4709 0.00000
403 4.5377 0.00000
404 4.7116 0.00000
405 5.0418 0.00000
406 5.2233 0.00000
407 5.2941 0.00000
408 5.3126 0.00000
409 5.3213 0.00000
410 5.3540 0.00000
411 5.3630 0.00000
412 5.3997 0.00000
413 5.4824 0.00000
414 5.5205 0.00000
415 5.6903 0.00000
416 5.7672 0.00000
417 5.8415 0.00000
418 5.8639 0.00000
419 5.8744 0.00000
420 5.9139 0.00000
421 5.9700 0.00000
422 6.0284 0.00000
423 6.1072 0.00000
424 6.2520 0.00000
425 6.3080 0.00000
426 6.3719 0.00000
427 6.3863 0.00000
428 6.4198 0.00000
429 6.4348 0.00000
430 6.5348 0.00000
431 6.6556 0.00000
432 6.7934 0.00000
433 6.8042 0.00000
434 6.8513 0.00000
435 6.8643 0.00000
436 7.0022 0.00000
437 7.0095 0.00000
438 7.0621 0.00000
439 7.1095 0.00000
440 7.1452 0.00000
441 7.1600 0.00000
442 7.1900 0.00000
443 7.2333 0.00000
444 7.2449 0.00000
445 7.3084 0.00000
446 7.3508 0.00000
447 7.4309 0.00000
448 7.4691 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1560 1.00000
2 -22.3219 1.00000
3 -21.4937 1.00000
4 -20.6424 1.00000
5 -10.3542 1.00000
6 -10.0175 1.00000
7 -9.6032 1.00000
8 -9.5678 1.00000
9 -8.9222 1.00000
10 -8.3156 1.00000
11 -8.3102 1.00000
12 -8.2388 1.00000
13 -7.6112 1.00000
14 -7.4353 1.00000
15 -7.4209 1.00000
16 -7.3723 1.00000
17 -7.2913 1.00000
18 -7.1129 1.00000
19 -7.0978 1.00000
20 -7.0865 1.00000
21 -7.0771 1.00000
22 -7.0647 1.00000
23 -6.9233 1.00000
24 -6.9046 1.00000
25 -6.8516 1.00000
26 -6.8218 1.00000
27 -6.7467 1.00000
28 -6.7426 1.00000
29 -6.7007 1.00000
30 -6.6820 1.00000
31 -6.6768 1.00000
32 -6.5718 1.00000
33 -6.5643 1.00000
34 -6.5333 1.00000
35 -6.4661 1.00000
36 -6.4625 1.00000
37 -6.4441 1.00000
38 -6.3673 1.00000
39 -6.3551 1.00000
40 -6.3448 1.00000
41 -6.3415 1.00000
42 -6.3211 1.00000
43 -6.3173 1.00000
44 -6.3062 1.00000
45 -6.2125 1.00000
46 -6.2042 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) -37.64790
E6 (eV) : -19.8912
E8 (eV) : -17.7567
% E8 : 47.17
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 385218.77921384475.55330************ -192.63309 298.43812 132.50385
Hartree395404.44448394824.97154************ -73.84993 209.42725 173.55325
E(xc) -2990.97955 -2991.68337 -3010.64884 -0.48804 0.31877 -0.24076
Local ************************798661.95350 240.27713 -501.82570 -315.31936
n-local 309.96300 308.68444 246.49625 -0.35918 0.48116 -0.92926
augment 3336.04887 3337.41638 3449.90484 1.33191 -0.82564 0.53754
Kinetic 9853.95733 9860.63160 10171.75470 25.94609 -6.07819 10.59179
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61838 -39.55697 -26.56390 -0.00025 -0.01962 -0.03342
-------------------------------------------------------------------------------------
Total -63.73543 -65.83857 3.10779 0.22464 -0.08386 0.66361
in kB -33.01858 -34.10813 1.61001 0.11638 -0.04345 0.34379
external pressure = -21.84 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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0.767E+00 0.328E-01 0.287E+04 -.770E+00 -.279E-01 -.286E+04 -.312E-02 -.357E-02 -.997E+00 0.313E-03 0.588E-04 0.706E-03
0.287E+00 -.966E+00 0.105E+04 -.289E+00 0.948E+00 -.105E+04 0.546E-02 0.999E-02 -.405E+00 0.657E-03 -.897E-03 0.208E-02
-.110E+01 -.158E+00 0.106E+04 0.112E+01 0.162E+00 -.106E+04 -.158E-01 -.962E-02 -.385E+00 0.657E-03 -.723E-03 0.179E-02
-.180E+01 -.140E+01 0.105E+04 0.179E+01 0.141E+01 -.105E+04 0.854E-02 -.112E-01 -.387E+00 0.140E-03 -.726E-03 0.204E-02
0.381E+01 -.113E+01 0.105E+04 -.381E+01 0.112E+01 -.105E+04 0.301E-02 0.531E-02 -.349E+00 0.448E-03 -.654E-03 0.124E-02
-.488E+00 0.222E+01 0.106E+04 0.456E+00 -.220E+01 -.105E+04 0.290E-01 -.214E-01 -.398E+00 0.339E-03 0.135E-02 0.197E-02
0.242E+01 0.372E+01 0.105E+04 -.243E+01 -.370E+01 -.105E+04 0.653E-02 -.253E-01 -.355E+00 0.335E-03 0.123E-02 0.117E-02
0.659E+00 0.180E+00 0.105E+04 -.644E+00 -.145E+00 -.105E+04 -.979E-02 -.348E-01 -.387E+00 0.566E-03 0.109E-02 0.185E-02
0.901E+00 0.957E+00 0.105E+04 -.816E+00 -.903E+00 -.105E+04 -.594E-01 -.457E-01 -.428E+00 0.751E-03 0.158E-02 0.149E-02
-.290E+01 -.339E+00 0.106E+04 0.289E+01 0.365E+00 -.106E+04 0.115E-01 -.320E-01 -.401E+00 -.627E-03 -.907E-03 0.142E-02
-.403E+00 -.352E+01 0.106E+04 0.407E+00 0.351E+01 -.106E+04 -.331E-02 0.136E-01 -.420E+00 -.542E-03 -.146E-02 0.149E-02
0.154E+00 -.165E+01 0.106E+04 -.179E+00 0.163E+01 -.106E+04 0.221E-01 0.418E-02 -.349E+00 -.482E-03 -.799E-03 0.877E-03
0.178E+01 -.251E+01 0.106E+04 -.179E+01 0.245E+01 -.106E+04 0.873E-02 0.444E-01 -.418E+00 -.254E-03 -.153E-02 0.135E-02
-.250E+01 0.155E+01 0.106E+04 0.249E+01 -.154E+01 -.106E+04 0.141E-01 -.110E-01 -.435E+00 -.542E-03 0.109E-02 0.128E-02
-.154E+00 0.172E+01 0.106E+04 0.149E+00 -.170E+01 -.105E+04 0.406E-02 -.239E-01 -.407E+00 -.711E-03 0.493E-03 0.145E-02
-.990E+00 0.326E+01 0.106E+04 0.913E+00 -.322E+01 -.106E+04 0.598E-01 -.319E-01 -.420E+00 -.544E-03 0.686E-03 0.111E-02
-.151E+00 -.795E+00 0.106E+04 0.167E+00 0.811E+00 -.105E+04 -.272E-02 -.172E-01 -.404E+00 -.195E-03 0.174E-03 0.141E-02
0.477E+00 0.128E+02 -.758E+03 -.693E+00 -.127E+02 0.758E+03 0.227E+00 -.115E+00 0.151E+00 -.553E-04 0.730E-04 0.905E-03
0.110E+02 -.136E+02 -.772E+03 -.110E+02 0.134E+02 0.772E+03 0.203E-02 0.178E+00 0.214E+00 -.328E-03 -.672E-03 0.103E-02
0.164E+02 0.842E+01 -.786E+03 -.161E+02 -.827E+01 0.786E+03 -.260E+00 -.159E+00 0.972E-01 0.246E-03 0.696E-03 0.765E-03
0.691E+01 -.557E+01 -.779E+03 -.690E+01 0.558E+01 0.779E+03 -.242E-01 -.163E-02 0.451E+00 0.294E-03 -.493E-03 0.140E-02
-.275E+01 0.143E+02 -.774E+03 0.280E+01 -.142E+02 0.774E+03 -.486E-01 -.305E-01 0.533E+00 -.562E-03 0.508E-03 0.143E-02
-.690E+00 -.395E-01 -.787E+03 0.709E+00 0.426E-01 0.787E+03 -.149E-01 0.178E-02 0.474E+00 0.482E-03 -.611E-04 0.203E-02
0.403E+01 0.123E+02 -.777E+03 -.403E+01 -.123E+02 0.776E+03 -.393E-02 -.577E-02 0.448E+00 0.645E-03 0.816E-03 0.140E-02
0.482E+01 -.541E+01 -.780E+03 -.477E+01 0.541E+01 0.780E+03 -.460E-01 0.671E-02 0.529E+00 -.458E-03 -.711E-03 0.174E-02
-.105E+02 -.703E+01 -.778E+03 0.105E+02 0.702E+01 0.777E+03 0.783E-02 0.248E-02 0.465E+00 0.237E-03 -.705E-03 0.174E-02
-.135E+02 0.858E+01 -.755E+03 0.135E+02 -.864E+01 0.755E+03 -.146E-02 0.683E-01 0.538E+00 -.477E-03 0.447E-03 0.121E-02
-.736E+01 -.129E+02 -.750E+03 0.735E+01 0.129E+02 0.750E+03 0.211E-01 -.128E-01 0.423E+00 -.202E-03 -.866E-03 0.132E-02
-.245E+01 0.378E+01 -.777E+03 0.248E+01 -.382E+01 0.777E+03 -.296E-01 0.337E-01 0.535E+00 0.276E-03 0.948E-03 0.127E-02
-.506E+01 -.789E+01 -.783E+03 0.506E+01 0.787E+01 0.782E+03 -.771E-03 0.178E-01 0.464E+00 0.253E-03 -.396E-03 0.191E-02
0.251E+01 0.222E+01 -.782E+03 -.255E+01 -.219E+01 0.781E+03 0.400E-01 -.356E-01 0.527E+00 0.545E-03 0.915E-03 0.159E-02
0.869E+00 -.135E+02 -.773E+03 -.932E+00 0.135E+02 0.772E+03 0.627E-01 -.166E-01 0.545E+00 -.278E-03 -.105E-02 0.172E-02
-.387E+01 0.421E+01 -.790E+03 0.386E+01 -.421E+01 0.790E+03 0.117E-01 0.577E-02 0.387E+00 -.629E-03 0.553E-03 0.171E-02
-.401E+02 0.210E+02 -.243E+04 0.407E+02 -.210E+02 0.243E+04 -.533E+00 0.473E-01 0.107E+01 -.105E-04 -.410E-04 -.323E-03
0.416E+01 0.795E+02 -.256E+04 -.396E+01 -.798E+02 0.256E+04 -.199E+00 0.345E+00 0.982E+00 0.117E-03 0.543E-04 -.108E-03
0.591E+02 0.183E+02 -.244E+04 -.592E+02 -.184E+02 0.244E+04 0.760E-01 0.108E+00 0.209E+01 -.389E-04 0.108E-03 -.311E-03
-.321E+02 0.528E+02 -.260E+04 0.321E+02 -.528E+02 0.260E+04 -.377E-02 0.141E-01 0.689E+00 -.460E-03 0.227E-03 0.125E-03
0.107E+02 -.836E+02 -.253E+04 -.105E+02 0.840E+02 0.253E+04 -.191E+00 -.381E+00 0.819E+00 -.173E-03 -.447E-03 -.181E-04
0.490E+01 -.211E+02 -.263E+04 -.491E+01 0.211E+02 0.263E+04 0.121E-01 0.584E-02 0.928E+00 -.436E-03 -.371E-03 0.542E-03
0.427E+02 -.482E+02 -.259E+04 -.428E+02 0.484E+02 0.259E+04 0.138E+00 -.240E+00 0.744E+00 -.324E-03 -.227E-03 -.330E-04
0.134E+01 0.120E+02 -.263E+04 -.134E+01 -.120E+02 0.263E+04 -.240E-02 0.234E-01 0.945E+00 -.186E-03 -.178E-03 0.241E-03
0.329E+02 0.416E+02 -.260E+04 -.331E+02 -.420E+02 0.260E+04 0.196E+00 0.365E+00 0.121E+01 0.412E-03 0.425E-03 0.108E-03
0.369E+02 0.659E+01 -.260E+04 -.373E+02 -.657E+01 0.260E+04 0.380E+00 -.184E-01 0.107E+01 0.232E-04 0.539E-03 -.200E-03
-.599E+01 0.164E+02 -.263E+04 0.598E+01 -.164E+02 0.263E+04 0.122E-01 -.519E-03 0.971E+00 -.665E-04 0.524E-03 0.435E-03
-.529E+02 0.986E+01 -.258E+04 0.530E+02 -.985E+01 0.258E+04 -.439E-01 -.117E-01 0.819E+00 0.315E-04 0.302E-03 -.147E-03
-.546E+01 0.323E+01 -.263E+04 0.545E+01 -.330E+01 0.263E+04 0.127E-02 0.689E-01 0.985E+00 0.578E-03 -.576E-04 0.326E-03
-.445E+02 -.563E+02 -.257E+04 0.445E+02 0.562E+02 0.257E+04 0.119E-01 0.467E-01 0.542E+00 0.212E-03 -.464E-03 0.977E-04
-.706E+00 -.311E+02 -.262E+04 0.737E+00 0.310E+02 0.262E+04 -.302E-01 0.318E-01 0.961E+00 0.433E-04 -.233E-03 0.552E-03
-.102E+02 -.205E+02 -.262E+04 0.102E+02 0.205E+02 0.262E+04 0.375E-01 0.126E-02 0.976E+00 0.284E-03 -.162E-03 0.553E-04
-.477E+02 0.909E+02 -.279E+03 0.519E+02 -.981E+02 0.278E+03 -.399E+01 0.723E+01 0.829E+00 0.580E-05 -.618E-04 -.101E-03
-.487E+02 -.667E+02 -.253E+03 0.529E+02 0.726E+02 0.249E+03 -.390E+01 -.580E+01 0.406E+01 0.894E-05 0.259E-05 -.143E-03
-.342E+02 0.533E-01 -.316E+03 0.411E+02 0.383E+00 0.318E+03 -.686E+01 -.451E+00 -.189E+01 -.509E-04 -.226E-04 -.109E-03
0.558E+02 -.771E+02 -.326E+03 -.597E+02 0.844E+02 0.328E+03 0.381E+01 -.717E+01 -.170E+01 -.518E-04 0.108E-05 -.743E-04
0.118E+01 0.252E+02 -.170E+04 -.329E+02 -.185E+02 0.172E+04 0.313E+02 -.675E+01 -.213E+02 -.728E-04 -.138E-03 -.713E-03
0.142E+03 0.645E+02 -.187E+04 -.158E+03 -.102E+03 0.186E+04 0.161E+02 0.374E+02 0.575E+01 -.277E-03 -.104E-03 -.624E-03
-.320E+03 0.274E+02 -.142E+04 0.370E+03 -.285E+02 0.141E+04 -.490E+02 0.130E+01 0.112E+02 0.282E-03 -.153E-03 0.247E-03
0.136E+03 -.240E+03 -.141E+04 -.157E+03 0.281E+03 0.142E+04 0.219E+02 -.411E+02 -.155E+02 -.148E-03 0.205E-03 0.419E-03
0.103E+03 0.181E+03 -.145E+04 -.107E+03 -.189E+03 0.146E+04 0.318E+01 0.791E+01 -.112E+01 0.498E-05 -.196E-03 0.277E-03
-----------------------------------------------------------------------------------------------
-.125E+02 0.731E+01 0.207E+02 -.156E-12 -.284E-12 0.341E-11 0.125E+02 -.731E+01 -.207E+02 -.314E-03 -.464E-03 0.525E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08719 6.40185 29.03884 -0.005889 0.005968 -0.057322
9.70168 8.80153 29.03872 -0.000809 -0.003979 -0.060923
8.31624 6.40182 29.03908 0.004683 0.007229 -0.056945
6.92991 8.80199 29.03691 -0.003034 0.004069 -0.079904
12.47272 4.00070 29.03906 0.001607 0.000696 -0.039064
11.08608 1.60009 29.03662 -0.000621 0.005748 -0.070345
9.70161 4.00088 29.03699 0.000151 -0.003471 -0.075628
2.77174 1.60052 29.03891 -0.001847 0.007041 -0.045184
15.24508 8.80331 29.03726 -0.002246 0.003625 -0.068820
13.85907 6.40252 29.03918 -0.003157 -0.000497 -0.038633
12.47355 8.80208 29.03708 0.001471 0.003724 -0.071259
5.54428 6.40233 29.03945 -0.000906 0.002662 -0.043056
8.31710 1.60011 29.03680 0.001673 0.002317 -0.072050
6.93082 4.00092 29.03931 -0.001316 0.002352 -0.046047
5.54487 1.60019 29.03913 -0.003610 0.002058 -0.041902
4.15817 4.00116 29.03760 -0.005360 0.001402 -0.047640
12.47311 7.19969 2.27376 0.004535 -0.008815 -0.016422
11.08862 4.80154 2.27323 0.007740 -0.006566 -0.021165
9.70191 7.20083 2.27700 0.003346 -0.004251 0.003319
2.77549 4.79812 2.28144 0.006840 -0.007416 0.021457
11.08640 9.60142 2.27335 -0.001992 -0.003046 -0.019128
4.15690 2.40372 2.28009 -0.001097 -0.000620 0.015619
2.77369 0.00037 2.27258 0.005667 0.000926 -0.026127
1.39236 2.40347 2.27736 0.025612 0.009433 -0.001311
8.31624 4.80193 2.27281 0.000845 -0.006549 -0.024247
6.93092 7.20110 2.27326 -0.000091 -0.003511 -0.015168
5.54058 4.79879 2.27889 -0.002548 -0.007000 0.002515
4.15813 7.19604 2.27544 0.000630 -0.022639 -0.010628
9.70314 2.39878 2.27323 0.008413 0.001978 -0.017728
8.31692 0.00093 2.27330 -0.001328 -0.003468 -0.023438
6.92565 2.40229 2.27490 -0.017389 0.005836 -0.016286
11.08753 0.00117 2.27248 0.012399 -0.000614 -0.031061
5.53500 3.19852 4.53707 0.010547 -0.002500 0.073801
4.16060 5.58866 4.54348 0.004961 0.011747 0.079456
2.78531 3.20195 4.55081 -0.008835 -0.008217 0.077442
12.47419 5.59681 4.52574 -0.005847 0.001543 0.072930
6.93614 0.79683 4.51919 0.002644 0.001379 0.055482
11.09233 7.99669 4.52297 0.004235 0.004579 0.055040
4.15974 0.79168 4.52321 -0.000621 -0.004135 0.069478
13.86468 7.99728 4.51839 0.002143 0.003352 0.053059
9.70337 5.59293 4.52645 -0.002224 -0.006651 0.057192
8.32193 3.18955 4.51347 -0.005460 0.001155 0.053740
6.93435 5.59965 4.52010 0.006506 0.001162 0.064570
11.09241 3.19319 4.51901 -0.004994 -0.001994 0.059756
8.31593 7.99641 4.52447 -0.007141 0.001803 0.054685
1.38637 0.79763 4.51821 -0.001656 -0.002977 0.055824
5.54252 7.99997 4.51633 -0.000188 0.000858 0.049888
9.70438 0.79495 4.52928 0.001846 0.000687 0.046511
6.95775 3.98671 6.78317 -0.007336 -0.010073 -0.057914
5.55698 1.56599 6.81244 -0.002575 0.002869 0.011109
4.16102 3.98115 6.87553 -0.014200 0.003358 -0.007981
8.32375 1.58508 6.83245 -0.001804 -0.002301 0.007260
5.55944 6.40748 6.81163 -0.010648 -0.002835 0.012803
15.24926 8.79148 6.82519 0.001046 0.002119 0.002226
13.85243 6.40408 6.81875 0.003998 -0.003374 0.009170
12.47931 8.78774 6.82220 -0.001677 0.001493 0.002045
2.76742 1.56727 6.81469 0.003225 0.007202 0.014684
12.45640 3.99079 6.81842 0.004376 -0.001623 0.007788
11.08961 1.58726 6.82489 -0.002910 -0.000834 0.007758
9.70896 3.98826 6.82716 0.003413 0.002775 0.005596
9.70573 8.78251 6.82337 -0.004225 0.000494 0.000330
8.32378 6.39070 6.83698 0.000487 0.002141 0.014211
6.93369 8.78813 6.82155 0.000622 -0.001667 -0.000223
11.08765 6.39080 6.82592 -0.001279 -0.001161 0.000056
7.22162 3.37799 9.61185 0.172360 0.028487 -0.218560
7.22717 4.90753 9.21771 0.209998 0.039759 -0.262770
5.17043 4.13862 9.38618 -0.010798 -0.013865 -0.148946
3.78004 4.90011 9.32441 -0.085737 0.037485 0.020088
6.73641 4.22013 9.72023 -0.400493 -0.086473 -0.201751
4.20516 4.04463 9.12021 -0.262862 -0.028619 0.012524
8.46698 4.49318 11.74523 0.806764 0.117432 0.137406
6.44700 5.74492 12.50094 0.238828 -0.345187 -0.346840
7.06306 4.49633 12.06295 -0.666860 0.265981 1.095600
-----------------------------------------------------------------------------------
total drift: -0.000246 0.000326 0.002787
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4169739548 eV
energy without entropy= -455.4187284718 energy(sigma->0) = -455.41755879
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.376 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.215 7.203 7.793
5 0.375 0.214 7.203 7.792
6 0.375 0.214 7.205 7.794
7 0.375 0.215 7.203 7.793
8 0.375 0.215 7.203 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.214 7.203 7.793
11 0.375 0.215 7.203 7.793
12 0.375 0.215 7.203 7.793
13 0.375 0.214 7.205 7.794
14 0.375 0.215 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.214 7.203 7.793
17 0.366 0.275 7.198 7.839
18 0.366 0.275 7.198 7.839
19 0.366 0.275 7.197 7.839
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.839
22 0.366 0.275 7.198 7.838
23 0.366 0.275 7.199 7.840
24 0.365 0.274 7.202 7.841
25 0.366 0.275 7.198 7.839
26 0.367 0.275 7.198 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.367 0.275 7.196 7.838
30 0.366 0.275 7.196 7.838
31 0.365 0.274 7.202 7.841
32 0.366 0.275 7.196 7.838
33 0.366 0.275 7.197 7.839
34 0.366 0.274 7.197 7.837
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.838
37 0.366 0.274 7.199 7.839
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 0.223 7.215 7.816
50 0.375 0.214 7.210 7.800
51 0.355 0.239 7.168 7.761
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.803
54 0.376 0.215 7.201 7.793
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.797
59 0.376 0.215 7.202 7.792
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 0.216 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.157 0.618 0.352 2.127
66 1.147 0.631 0.348 2.126
67 1.139 0.737 0.339 2.215
68 1.171 0.625 0.350 2.146
69 0.147 0.645 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.626 0.000 0.781
72 0.155 0.622 0.000 0.777
73 0.522 0.695 0.113 1.331
--------------------------------------------------
tot 29.45 21.53 462.35 513.33
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): 6192.503
User time (sec): 4920.998
System time (sec): 1271.504
Elapsed time (sec): 6197.079
Maximum memory used (kb): 209696.
Average memory used (kb): N/A
Minor page faults: 608613
Major page faults: 3
Voluntary context switches: 3666