iterations/neb3_max1_image03_iter27_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 02:55:05
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 62 2.77 42 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)
0.666650130 0.666751950 0.999535360
0.416717990 0.916679320 0.999531000
0.416720950 0.666748790 0.999543580
0.166689890 0.916727160 0.999469190
0.916660020 0.416672410 0.999542580
0.916601660 0.166648950 0.999459230
0.666706140 0.416690990 0.999471930
0.166653690 0.166694060 0.999537530
0.916621150 0.916863400 0.999480960
0.916629320 0.666821460 0.999546670
0.666702560 0.916735590 0.999475070
0.166673340 0.666801650 0.999556050
0.666847140 0.166651470 0.999465340
0.416787290 0.416694990 0.999551360
0.416797340 0.166659550 0.999545030
0.166692270 0.416720180 0.999492820
0.750107320 0.749848120 0.078262530
0.750114510 0.500079890 0.078244510
0.500094520 0.749966950 0.078373400
0.000474840 0.499725690 0.078525640
0.499960830 0.999988210 0.078248580
0.249765590 0.250345290 0.078479300
0.250156840 0.000038180 0.078222140
0.000422550 0.250320200 0.078385780
0.500035700 0.500119900 0.078230070
0.250146810 0.749994720 0.078245470
0.249844880 0.499795140 0.078438110
0.000313170 0.749470230 0.078320100
0.750271630 0.249833820 0.078244350
0.750108280 0.000096840 0.078246640
0.499572520 0.250197870 0.078301610
0.999995840 0.000120810 0.078218720
0.332674700 0.333125150 0.156168050
0.084242310 0.582058340 0.156388450
0.084482870 0.333483130 0.156641360
0.833674440 0.582907810 0.155777980
0.584120950 0.082989100 0.155552430
0.584061880 0.832854740 0.155682790
0.333966830 0.082453220 0.155691000
0.834087320 0.832916070 0.155525000
0.583957690 0.582504060 0.155802660
0.584513540 0.332191070 0.155355440
0.333852040 0.583203800 0.155583480
0.834211130 0.332570570 0.155546240
0.333654880 0.832825440 0.155734340
0.083508720 0.083072960 0.155518680
0.083317760 0.833196350 0.155454010
0.833903560 0.082793990 0.155899890
0.419956540 0.415215720 0.233480950
0.419671780 0.163097040 0.234488020
0.167989510 0.414637520 0.236661250
0.668229470 0.165086360 0.235176830
0.167771860 0.667339810 0.234459940
0.917613350 0.915632600 0.234926940
0.915947770 0.666985070 0.234705230
0.667968460 0.915242980 0.234824260
0.167995740 0.163230170 0.234565560
0.915702450 0.415640390 0.234694040
0.917587850 0.165313030 0.234916790
0.668025260 0.415377160 0.234994730
0.418073380 0.914698200 0.234864540
0.417980530 0.665590860 0.235332860
0.167751910 0.915283870 0.234801860
0.667265920 0.665602080 0.234952310
0.475427700 0.351843080 0.330847120
0.396294790 0.511076100 0.317295090
0.250835120 0.431038440 0.323078340
0.085767100 0.510362880 0.320950980
0.387891280 0.439551750 0.334583040
0.168689470 0.421246760 0.313922130
0.529648270 0.467942780 0.404284210
0.282205560 0.598453020 0.430310420
0.403105800 0.468182170 0.415151460
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)
0.66665013 0.66675195 0.99953536
0.41671799 0.91667932 0.99953100
0.41672095 0.66674879 0.99954358
0.16668989 0.91672716 0.99946919
0.91666002 0.41667241 0.99954258
0.91660166 0.16664895 0.99945923
0.66670614 0.41669099 0.99947193
0.16665369 0.16669406 0.99953753
0.91662115 0.91686340 0.99948096
0.91662932 0.66682146 0.99954667
0.66670256 0.91673559 0.99947507
0.16667334 0.66680165 0.99955605
0.66684714 0.16665147 0.99946534
0.41678729 0.41669499 0.99955136
0.41679734 0.16665955 0.99954503
0.16669227 0.41672018 0.99949282
0.75010732 0.74984812 0.07826253
0.75011451 0.50007989 0.07824451
0.50009452 0.74996695 0.07837340
0.00047484 0.49972569 0.07852564
0.49996083 0.99998821 0.07824858
0.24976559 0.25034529 0.07847930
0.25015684 0.00003818 0.07822214
0.00042255 0.25032020 0.07838578
0.50003570 0.50011990 0.07823007
0.25014681 0.74999472 0.07824547
0.24984488 0.49979514 0.07843811
0.00031317 0.74947023 0.07832010
0.75027163 0.24983382 0.07824435
0.75010828 0.00009684 0.07824664
0.49957252 0.25019787 0.07830161
0.99999584 0.00012081 0.07821872
0.33267470 0.33312515 0.15616805
0.08424231 0.58205834 0.15638845
0.08448287 0.33348313 0.15664136
0.83367444 0.58290781 0.15577798
0.58412095 0.08298910 0.15555243
0.58406188 0.83285474 0.15568279
0.33396683 0.08245322 0.15569100
0.83408732 0.83291607 0.15552500
0.58395769 0.58250406 0.15580266
0.58451354 0.33219107 0.15535544
0.33385204 0.58320380 0.15558348
0.83421113 0.33257057 0.15554624
0.33365488 0.83282544 0.15573434
0.08350872 0.08307296 0.15551868
0.08331776 0.83319635 0.15545401
0.83390356 0.08279399 0.15589989
0.41995654 0.41521572 0.23348095
0.41967178 0.16309704 0.23448802
0.16798951 0.41463752 0.23666125
0.66822947 0.16508636 0.23517683
0.16777186 0.66733981 0.23445994
0.91761335 0.91563260 0.23492694
0.91594777 0.66698507 0.23470523
0.66796846 0.91524298 0.23482426
0.16799574 0.16323017 0.23456556
0.91570245 0.41564039 0.23469404
0.91758785 0.16531303 0.23491679
0.66802526 0.41537716 0.23499473
0.41807338 0.91469820 0.23486454
0.41798053 0.66559086 0.23533286
0.16775191 0.91528387 0.23480186
0.66726592 0.66560208 0.23495231
0.47542770 0.35184308 0.33084712
0.39629479 0.51107610 0.31729509
0.25083512 0.43103844 0.32307834
0.08576710 0.51036288 0.32095098
0.38789128 0.43955175 0.33458304
0.16868947 0.42124676 0.31392213
0.52964827 0.46794278 0.40428421
0.28220556 0.59845302 0.43031042
0.40310580 0.46818217 0.41515146
position of ions in cartesian coordinates (Angst):
11.08718942 6.40184355 29.03891110
9.70167666 8.80153045 29.03878443
8.31623208 6.40181321 29.03914991
6.92990531 8.80198979 29.03698870
12.47272064 4.00069558 29.03912086
11.08608106 1.60008607 29.03669934
9.70160997 4.00087398 29.03706830
2.77173298 1.60051919 29.03897414
15.24507343 8.80329790 29.03733065
13.85906902 6.40251095 29.03923968
12.47354251 8.80207073 29.03715953
5.54427226 6.40232075 29.03951219
8.31709164 1.60011026 29.03687685
6.93080684 4.00091239 29.03937594
5.54485931 1.60018784 29.03919204
4.15816801 4.00115425 29.03767521
12.47311040 7.19969451 2.27371511
11.08861242 4.80153559 2.27319159
9.70190222 7.20083546 2.27693615
2.77546888 4.79813473 2.28135909
11.08640036 9.60142385 2.27330983
4.15690272 2.40369958 2.28001280
2.77367552 0.00036659 2.27254168
1.39232228 2.40345867 2.27729582
8.31623546 4.80191975 2.27277207
6.93091090 7.20110209 2.27321948
5.54059457 4.79880155 2.27881613
4.15812283 7.19606618 2.27538766
9.70312782 2.39878868 2.27318694
8.31691231 0.00092981 2.27325347
6.92566995 2.40228412 2.27485048
11.08752357 0.00115996 2.27244232
5.53499374 3.19851347 4.53705822
4.16059737 5.58865472 4.54346137
2.78530019 3.20195063 4.55080902
12.47418544 5.59681093 4.52572575
6.93613648 0.79682292 4.51917297
11.09232426 7.99668564 4.52296025
4.15973215 0.79167765 4.52319877
13.86467129 7.99727451 4.51837607
9.70336264 5.59293431 4.52644276
8.32192775 3.18954487 4.51344994
6.93434528 5.59965289 4.52007505
11.09240370 3.19318865 4.51899314
8.31592447 7.99640432 4.52445790
1.38636363 0.79762810 4.51819246
5.54251798 7.99996562 4.51631364
9.70436971 0.79494956 4.52926752
6.95774374 3.98670912 6.78318429
5.55697934 1.56598227 6.81244210
4.16100526 3.98115751 6.87557967
8.32374129 1.58508280 6.83245369
5.55943470 6.40748791 6.81162631
15.24925098 8.79148033 6.82519378
13.85241971 6.40408186 6.81875257
12.47930321 8.78773938 6.82221068
2.76741025 1.56726052 6.81469482
12.45638320 3.99078660 6.81842748
11.08960924 1.58725918 6.82489890
9.70895177 3.98825919 6.82716325
9.70572149 8.78250866 6.82338091
8.32377799 6.39069530 6.83698674
6.93367902 8.78813199 6.82155991
11.08764237 6.39080303 6.82593084
7.22144388 3.37823437 9.61190618
7.22680551 4.90711611 9.21818705
5.17042393 4.13863155 9.38620440
3.78006237 4.90026810 9.32439946
6.73714498 4.22037241 9.72044366
4.20540363 4.04461637 9.12019443
8.46617480 4.49296994 11.74543063
6.44627921 5.74606884 12.50155475
7.06453814 4.49526845 12.06115043
--------------------------------------------------------------------------------------------------------
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) : 0.4218034E+04 (-0.2538344E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000282 electrons x Angstroem
Tr[quadrupol] -14401.275610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004260 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792090
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -400081.98545633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91285885
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00148135
eigenvalues EBANDS = 2457.76277352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.03433476 eV
energy without entropy = 4218.03285341 energy(sigma->0) = 4218.03384097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4323570E+04 (-0.3928767E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000282 electrons x Angstroem
Tr[quadrupol] -14401.275610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004260 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792090
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -400081.98545633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91285885
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00400576
eigenvalues EBANDS = -1865.80206693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.53599280 eV
energy without entropy = -105.53198704 energy(sigma->0) = -105.53465754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3214386E+03 (-0.3007734E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000282 electrons x Angstroem
Tr[quadrupol] -14401.275610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004260 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792090
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -400081.98545633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91285885
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01412939
eigenvalues EBANDS = -2187.25879732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.97458804 eV
energy without entropy = -426.98871743 energy(sigma->0) = -426.97929783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8528810E+01 (-0.8428346E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000282 electrons x Angstroem
Tr[quadrupol] -14401.275610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004260 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792090
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -400081.98545633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91285885
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01518772
eigenvalues EBANDS = -2195.78866532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.50339771 eV
energy without entropy = -435.51858543 energy(sigma->0) = -435.50846029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.2865108E+00 (-0.2858771E+00)
number of electron 674.0000014 magnetization 69.8822571
augmentation part 188.3713552 magnetization 53.6033571
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000282 electrons x Angstroem
Tr[quadrupol] -14401.275610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10025E+02 rms(broyden)= 0.10025E+02
rms(prec ) = 0.10100E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792090
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -400081.98545633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91285885
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01519422
eigenvalues EBANDS = -2196.07518267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.78990855 eV
energy without entropy = -435.80510278 energy(sigma->0) = -435.79497329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.4785302E+02 (-0.1082036E+02)
number of electron 674.0000015 magnetization 67.0092581
augmentation part 199.4822974 magnetization 50.9741552
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.811040 electrons x Angstroem
Tr[quadrupol] -14386.933808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019244 eV
added-field ion interaction 17.111480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72180E+01 rms(broyden)= 0.72173E+01
rms(prec ) = 0.76968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.74441747
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399225.22433884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.06463568
PAW double counting = 52131.08210775 -50423.20738686
entropy T*S EENTRO = 0.02343532
eigenvalues EBANDS = -2937.26258781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.93688452 eV
energy without entropy = -387.96031984 energy(sigma->0) = -387.94469630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.3858207E+03 (-0.4172081E+02)
number of electron 674.0000013 magnetization 65.3854165
augmentation part 182.2561154 magnetization 47.2966380
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.333300 electrons x Angstroem
Tr[quadrupol] -14406.567420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.173461 eV
added-field ion interaction -152.517441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14467E+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= 0.6232
1.0856 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1199.96127964
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -400125.74097505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.05126109
PAW double counting = 56182.20482416 -54508.36644450
entropy T*S EENTRO = 0.00156848
eigenvalues EBANDS = -2210.71195566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -773.75760907 eV
energy without entropy = -773.75917754 energy(sigma->0) = -773.75813189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10075
total energy-change (2. order) : 0.2763384E+03 (-0.1154622E+02)
number of electron 674.0000015 magnetization 62.6039550
augmentation part 196.1525053 magnetization 50.0370107
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.430649 electrons x Angstroem
Tr[quadrupol] -14405.332782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.172844 eV
added-field ion interaction 73.038822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91156E+01 rms(broyden)= 0.91153E+01
rms(prec ) = 0.10376E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
1.4204 0.3405 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.51815910
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399832.84777929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.49307222
PAW double counting = 58180.74189348 -56531.78270547
entropy T*S EENTRO = 0.00757773
eigenvalues EBANDS = -2429.39230149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.41925094 eV
energy without entropy = -497.42682867 energy(sigma->0) = -497.42177685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.9170739E+02 (-0.6867273E+01)
number of electron 674.0000015 magnetization 60.3064643
augmentation part 201.0529685 magnetization 47.9472502
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.106188 electrons x Angstroem
Tr[quadrupol] -14383.983030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -2.240369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53376E+01 rms(broyden)= 0.53375E+01
rms(prec ) = 0.68855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
1.7142 0.6014 0.3940 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41148221
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399208.89657920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93685003
PAW double counting = 60886.99613580 -59267.24095327
entropy T*S EENTRO = -0.00096608
eigenvalues EBANDS = -2861.76065872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.71185646 eV
energy without entropy = -405.71089038 energy(sigma->0) = -405.71153443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) : 0.8055625E+01 (-0.4341563E+01)
number of electron 674.0000015 magnetization 58.6613371
augmentation part 200.0865905 magnetization 43.7162884
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.228856 electrons x Angstroem
Tr[quadrupol] -14406.124981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.145336 eV
added-field ion interaction -60.325016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45829E+01 rms(broyden)= 0.45824E+01
rms(prec ) = 0.64605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
1.8752 0.6562 0.3892 0.3892 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.18182915
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399765.05901117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.31271799
PAW double counting = 61360.92634504 -59734.37731457
entropy T*S EENTRO = -0.02440530
eigenvalues EBANDS = -2245.45922504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.65623113 eV
energy without entropy = -397.63182583 energy(sigma->0) = -397.64809603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.7595681E+01 (-0.2439591E+01)
number of electron 674.0000015 magnetization 56.9114637
augmentation part 199.4646018 magnetization 41.5337976
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.570883 electrons x Angstroem
Tr[quadrupol] -14417.532938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009535 eV
added-field ion interaction -18.857818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45958E+01 rms(broyden)= 0.45956E+01
rms(prec ) = 0.58693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
2.1624 0.7369 0.4079 0.4079 0.1307 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.78482858
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -400005.06271424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43098801
PAW double counting = 61850.92355415 -60225.85588197
entropy T*S EENTRO = -0.00115617
eigenvalues EBANDS = -2040.12300143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.06055028 eV
energy without entropy = -390.05939411 energy(sigma->0) = -390.06016489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.1481201E+02 (-0.7701501E+00)
number of electron 674.0000015 magnetization 55.9762885
augmentation part 200.4748997 magnetization 40.1211490
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.125013 electrons x Angstroem
Tr[quadrupol] -14408.739384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction 4.875511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27801E+01 rms(broyden)= 0.27793E+01
rms(prec ) = 0.34690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6363
2.0718 0.6430 0.6430 0.3601 0.3601 0.1295 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.52723451
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399807.52210371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02569507
PAW double counting = 62605.72426781 -60989.78729402
entropy T*S EENTRO = -0.00066521
eigenvalues EBANDS = -2236.05850405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.24853683 eV
energy without entropy = -375.24787161 energy(sigma->0) = -375.24831509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) :-0.4096050E-01 (-0.3148769E+00)
number of electron 674.0000015 magnetization 55.3373716
augmentation part 200.8322294 magnetization 39.2886409
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.317701 electrons x Angstroem
Tr[quadrupol] -14404.483850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002953 eV
added-field ion interaction 8.598713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23536E+01 rms(broyden)= 0.23536E+01
rms(prec ) = 0.30159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
2.0812 0.5105 0.5105 0.4650 0.4141 0.4141 0.1299 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24794097
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399707.30982471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.04694594
PAW double counting = 62356.22977778 -60738.33972753
entropy T*S EENTRO = -0.00569744
eigenvalues EBANDS = -2341.00174512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.28949733 eV
energy without entropy = -375.28379988 energy(sigma->0) = -375.28759818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.9021792E+00 (-0.1292082E+00)
number of electron 674.0000015 magnetization 53.9678402
augmentation part 200.8832731 magnetization 37.9476163
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.331189 electrons x Angstroem
Tr[quadrupol] -14401.932348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003209 eV
added-field ion interaction 11.928231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15325E+01 rms(broyden)= 0.15325E+01
rms(prec ) = 0.18177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
2.1323 0.7558 0.7558 0.6097 0.3834 0.3834 0.1298 0.2355 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.57720312
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399650.14309506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.29180685
PAW double counting = 62347.68465912 -60729.71759434
entropy T*S EENTRO = -0.00976621
eigenvalues EBANDS = -2398.91336432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.38731808 eV
energy without entropy = -374.37755187 energy(sigma->0) = -374.38406268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) :-0.3361100E+01 (-0.1312565E+00)
number of electron 674.0000015 magnetization 51.9252367
augmentation part 201.0143947 magnetization 35.8519009
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.387835 electrons x Angstroem
Tr[quadrupol] -14396.827809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004400 eV
added-field ion interaction 13.968395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12470E+01 rms(broyden)= 0.12469E+01
rms(prec ) = 0.14013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6308
2.0901 0.9192 0.9192 0.5452 0.5452 0.3611 0.3611 0.1298 0.2299 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.61617505
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399552.83956325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.13670636
PAW double counting = 62443.09068807 -60826.22896458
entropy T*S EENTRO = -0.00422300
eigenvalues EBANDS = -2497.36206992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.74841850 eV
energy without entropy = -377.74419550 energy(sigma->0) = -377.74701083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.5678943E+01 (-0.1368290E+00)
number of electron 674.0000015 magnetization 49.5469392
augmentation part 200.9047913 magnetization 34.2859908
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.510007 electrons x Angstroem
Tr[quadrupol] -14395.536344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007610 eV
added-field ion interaction 32.063668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14284E+01 rms(broyden)= 0.14283E+01
rms(prec ) = 0.17431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
1.7990 1.1285 1.1285 0.6938 0.6938 0.3579 0.3579 0.3411 0.1298 0.2408
0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.70823968
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399527.08890986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.11114347
PAW double counting = 62382.43886735 -60764.02233771
entropy T*S EENTRO = -0.02148899
eigenvalues EBANDS = -2545.39570829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42736159 eV
energy without entropy = -383.40587259 energy(sigma->0) = -383.42019859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10886
total energy-change (2. order) :-0.3688201E+01 (-0.1521853E+00)
number of electron 674.0000015 magnetization 47.5189521
augmentation part 200.5538374 magnetization 32.3540562
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.591673 electrons x Angstroem
Tr[quadrupol] -14395.646559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010242 eV
added-field ion interaction 26.605904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97682E+00 rms(broyden)= 0.97680E+00
rms(prec ) = 0.11298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.7538 1.7538 0.9336 0.6908 0.6908 0.5617 0.3525 0.3525 0.1298 0.2488
0.2230 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.24784312
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399554.13942219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78351741
PAW double counting = 62235.15523856 -60613.73478163
entropy T*S EENTRO = -0.00232198
eigenvalues EBANDS = -2517.26846842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.11556236 eV
energy without entropy = -387.11324037 energy(sigma->0) = -387.11478836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) :-0.3255746E+01 (-0.6913768E-01)
number of electron 674.0000015 magnetization 44.8631918
augmentation part 200.4324203 magnetization 30.1817536
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.692031 electrons x Angstroem
Tr[quadrupol] -14395.371789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014011 eV
added-field ion interaction 24.924429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69176E+00 rms(broyden)= 0.69174E+00
rms(prec ) = 0.75904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
1.9207 1.9207 0.9439 0.6697 0.6697 0.6608 0.3656 0.3656 0.4050 0.1298
0.2396 0.2318 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.56259976
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399559.31023655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.32278119
PAW double counting = 62234.17865549 -60612.21756414
entropy T*S EENTRO = -0.00774432
eigenvalues EBANDS = -2511.74263256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.37130837 eV
energy without entropy = -390.36356405 energy(sigma->0) = -390.36872693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10942
total energy-change (2. order) :-0.3841279E+01 (-0.7499105E-01)
number of electron 674.0000015 magnetization 41.5550021
augmentation part 200.4451614 magnetization 27.7089944
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.791256 electrons x Angstroem
Tr[quadrupol] -14394.286237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018317 eV
added-field ion interaction 26.137354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66673E+00 rms(broyden)= 0.66672E+00
rms(prec ) = 0.74647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
2.1090 2.1090 0.9064 0.9064 0.7148 0.7148 0.6141 0.3625 0.3625 0.1298
0.3183 0.2422 0.2279 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.77121867
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399537.82268311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.63703681
PAW double counting = 62281.01181224 -60659.61301763
entropy T*S EENTRO = -0.01305234
eigenvalues EBANDS = -2535.02673522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.21258781 eV
energy without entropy = -394.19953547 energy(sigma->0) = -394.20823703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.3323302E+01 (-0.9897251E-01)
number of electron 674.0000015 magnetization 38.2896729
augmentation part 200.4866820 magnetization 25.6427208
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.838759 electrons x Angstroem
Tr[quadrupol] -14394.184212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020582 eV
added-field ion interaction 42.721828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72788E+00 rms(broyden)= 0.72787E+00
rms(prec ) = 0.84016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
2.2575 2.2575 1.0825 1.0825 0.7084 0.7084 0.5391 0.4433 0.3586 0.3586
0.1298 0.3120 0.2378 0.2253 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.35342698
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399518.61408429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.48247950
PAW double counting = 62283.43456727 -60662.38453100
entropy T*S EENTRO = -0.01459281
eigenvalues EBANDS = -2571.63598854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.53589012 eV
energy without entropy = -397.52129731 energy(sigma->0) = -397.53102585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11714
total energy-change (2. order) :-0.2742957E+01 (-0.9707697E-01)
number of electron 674.0000015 magnetization 35.2265493
augmentation part 200.4256771 magnetization 23.8568210
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.843143 electrons x Angstroem
Tr[quadrupol] -14394.532066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020798 eV
added-field ion interaction 45.460751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68716E+00 rms(broyden)= 0.68715E+00
rms(prec ) = 0.77831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
2.6836 2.2987 1.2462 1.2462 0.6829 0.6829 0.5826 0.5826 0.3593 0.3593
0.1298 0.3447 0.1890 0.2342 0.2342 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.09213450
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399521.16551200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.64840627
PAW double counting = 62245.73310626 -60624.54047992
entropy T*S EENTRO = -0.01466879
eigenvalues EBANDS = -2572.87466583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.27884672 eV
energy without entropy = -400.26417794 energy(sigma->0) = -400.27395713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11731
total energy-change (2. order) :-0.2661400E+01 (-0.7921229E-01)
number of electron 674.0000015 magnetization 29.5733314
augmentation part 200.3248901 magnetization 19.3090297
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.790554 electrons x Angstroem
Tr[quadrupol] -14394.845026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018284 eV
added-field ion interaction 37.907797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60621E+00 rms(broyden)= 0.60621E+00
rms(prec ) = 0.68821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
4.0048 2.2691 1.3789 1.3789 0.6818 0.6818 0.6688 0.6688 0.3605 0.3605
0.4342 0.1298 0.2974 0.2412 0.2270 0.1889 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.54169397
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399532.22074594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.69054474
PAW double counting = 62183.00206960 -60561.42078454
entropy T*S EENTRO = -0.01614596
eigenvalues EBANDS = -2555.35971125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.94024661 eV
energy without entropy = -402.92410065 energy(sigma->0) = -402.93486462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12851
total energy-change (2. order) :-0.4436836E+01 (-0.1938117E+00)
number of electron 674.0000015 magnetization 26.1710873
augmentation part 200.1113426 magnetization 18.2374254
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.620470 electrons x Angstroem
Tr[quadrupol] -14395.956741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011263 eV
added-field ion interaction 24.198320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65157E+00 rms(broyden)= 0.65156E+00
rms(prec ) = 0.77220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
4.6655 2.3694 1.4131 1.4131 0.6878 0.6878 0.6869 0.6869 0.5247 0.3603
0.3603 0.1298 0.2989 0.2989 0.2345 0.2282 0.1890 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.83923776
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399560.36817694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.37391967
PAW double counting = 62060.52971844 -60438.27889079
entropy T*S EENTRO = -0.02560236
eigenvalues EBANDS = -2515.29012119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.37708263 eV
energy without entropy = -407.35148027 energy(sigma->0) = -407.36854851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11851
total energy-change (2. order) :-0.2008737E+01 (-0.6496409E-01)
number of electron 674.0000015 magnetization 25.0910899
augmentation part 200.0115109 magnetization 18.8065731
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.457234 electrons x Angstroem
Tr[quadrupol] -14397.313131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006116 eV
added-field ion interaction 16.467907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69136E+00 rms(broyden)= 0.69136E+00
rms(prec ) = 0.83383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8132
4.6276 2.3506 1.4081 1.4081 0.6872 0.6872 0.6890 0.6890 0.5272 0.3603
0.3603 0.1298 0.3021 0.3021 0.2358 0.2278 0.1889 0.1901 0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.11397140
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399583.86690803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84523760
PAW double counting = 61979.20923325 -60356.63740185
entropy T*S EENTRO = -0.02191706
eigenvalues EBANDS = -2484.87086786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38581978 eV
energy without entropy = -409.36390272 energy(sigma->0) = -409.37851409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10617
total energy-change (2. order) :-0.2135804E+00 (-0.7985665E-02)
number of electron 674.0000015 magnetization 24.5761822
augmentation part 199.9876459 magnetization 18.7771784
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.436237 electrons x Angstroem
Tr[quadrupol] -14398.885865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005567 eV
added-field ion interaction 33.933688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64067E+00 rms(broyden)= 0.64067E+00
rms(prec ) = 0.76051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
4.6020 2.3402 1.4043 1.4043 0.6888 0.6888 0.6950 0.6950 0.4331 0.5441
0.3603 0.3603 0.3076 0.3076 0.1298 0.2346 0.2284 0.1887 0.1887 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.58030162
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399593.29660426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.67559041
PAW double counting = 61951.75376153 -60329.08785402
entropy T*S EENTRO = -0.02158648
eigenvalues EBANDS = -2493.04584176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59940018 eV
energy without entropy = -409.57781370 energy(sigma->0) = -409.59220469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10700
total energy-change (2. order) :-0.3126049E+00 (-0.2441211E-02)
number of electron 674.0000015 magnetization 24.7769755
augmentation part 199.9802395 magnetization 19.2414178
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.436382 electrons x Angstroem
Tr[quadrupol] -14399.615028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005571 eV
added-field ion interaction 43.059010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63115E+00 rms(broyden)= 0.63115E+00
rms(prec ) = 0.74256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8002
4.5925 2.3350 1.4014 1.4014 0.9309 0.6915 0.6915 0.6959 0.6959 0.5494
0.3602 0.3602 0.1298 0.2971 0.2971 0.2658 0.2658 0.2353 0.2278 0.1888
0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.70561968
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399597.22013380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37995891
PAW double counting = 61941.12173504 -60318.44714797
entropy T*S EENTRO = -0.02096151
eigenvalues EBANDS = -2498.27390817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91200504 eV
energy without entropy = -409.89104354 energy(sigma->0) = -409.90501787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) : 0.4809901E-01 (-0.3916971E-03)
number of electron 674.0000015 magnetization 25.6974084
augmentation part 199.9808368 magnetization 20.0582139
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.463901 electrons x Angstroem
Tr[quadrupol] -14399.718604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006296 eV
added-field ion interaction 49.926713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61320E+00 rms(broyden)= 0.61320E+00
rms(prec ) = 0.71399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7984
4.5494 2.3327 1.4409 1.3945 1.3945 0.6941 0.6941 0.6985 0.6985 0.5359
0.3619 0.3619 0.3554 0.3554 0.1298 0.2904 0.2904 0.2361 0.2275 0.1888
0.1904 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.57259789
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399596.13976230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40293851
PAW double counting = 61944.75374691 -60322.07891440
entropy T*S EENTRO = -0.02224234
eigenvalues EBANDS = -2506.19510308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86390603 eV
energy without entropy = -409.84166369 energy(sigma->0) = -409.85649192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10969
total energy-change (2. order) : 0.1519402E+00 (-0.1483953E-02)
number of electron 674.0000015 magnetization 28.9818697
augmentation part 199.9970006 magnetization 22.8504390
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.443990 electrons x Angstroem
Tr[quadrupol] -14398.442356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005767 eV
added-field ion interaction 30.562645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64460E+00 rms(broyden)= 0.64460E+00
rms(prec ) = 0.76985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9334
4.8034 3.8501 2.3905 1.3976 1.3976 0.8051 0.8051 0.7023 0.7023 0.6560
0.6560 0.5347 0.3601 0.3601 0.1298 0.3224 0.3224 0.2436 0.2436 0.2259
0.1886 0.1920 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.20905906
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399589.99354300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.58083095
PAW double counting = 61955.43020032 -60332.73919966
entropy T*S EENTRO = -0.02205155
eigenvalues EBANDS = -2493.02009474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71196584 eV
energy without entropy = -409.68991429 energy(sigma->0) = -409.70461533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15023
total energy-change (2. order) : 0.7038999E+00 (-0.1346177E-01)
number of electron 674.0000015 magnetization 33.7544502
augmentation part 200.0291533 magnetization 25.7751171
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.547752 electrons x Angstroem
Tr[quadrupol] -14396.976235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008778 eV
added-field ion interaction 27.899479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58659E+00 rms(broyden)= 0.58658E+00
rms(prec ) = 0.68043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
7.2317 5.3523 2.4291 1.4199 1.4199 0.9646 0.9646 0.6932 0.6932 0.6883
0.6883 0.5493 0.3601 0.3601 0.1298 0.3426 0.3426 0.3041 0.2435 0.2435
0.2262 0.1886 0.1913 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.54288269
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399574.23291762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.38959019
PAW double counting = 61966.09785270 -60343.24007881
entropy T*S EENTRO = -0.01900630
eigenvalues EBANDS = -2506.38922160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00806598 eV
energy without entropy = -408.98905968 energy(sigma->0) = -409.00173055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16168
total energy-change (2. order) : 0.4224277E-01 (-0.2384576E-01)
number of electron 674.0000015 magnetization 32.6711409
augmentation part 199.9909055 magnetization 22.9056385
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.681512 electrons x Angstroem
Tr[quadrupol] -14395.506497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013588 eV
added-field ion interaction 28.612358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59622E+00 rms(broyden)= 0.59621E+00
rms(prec ) = 0.61973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0270
6.5549 5.4477 2.4192 1.4206 1.4206 0.9570 0.9570 0.6936 0.6936 0.6839
0.6839 0.5540 0.3601 0.3601 0.1298 0.3410 0.3410 0.3039 0.2434 0.2434
0.2262 0.1886 0.1913 0.1721 0.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.25095097
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399561.13666488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.90402004
PAW double counting = 61987.38871554 -60364.31971914
entropy T*S EENTRO = -0.00998856
eigenvalues EBANDS = -2520.88596996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96582321 eV
energy without entropy = -408.95583466 energy(sigma->0) = -408.96249369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.8499165E+00 (-0.9310424E-03)
number of electron 674.0000015 magnetization 21.0528769
augmentation part 199.9887233 magnetization 11.5675121
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.641286 electrons x Angstroem
Tr[quadrupol] -14395.695341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012031 eV
added-field ion interaction 23.096810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58058E+00 rms(broyden)= 0.58058E+00
rms(prec ) = 0.61044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0059
7.9534 2.1750 2.1750 2.2984 1.4849 1.4849 0.9075 0.9075 0.6948 0.6948
0.6718 0.6718 0.6143 0.3601 0.3601 0.4069 0.3570 0.1298 0.3092 0.2438
0.2438 0.2256 0.2291 0.1886 0.1914 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.73696007
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399566.67009713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.99957079
PAW double counting = 61976.50908067 -60353.44095362
entropy T*S EENTRO = -0.00981338
eigenvalues EBANDS = -2509.78331986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81573969 eV
energy without entropy = -409.80592631 energy(sigma->0) = -409.81246856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17494
total energy-change (2. order) :-0.2701466E+01 (-0.1131800E+00)
number of electron 674.0000015 magnetization 11.2848735
augmentation part 199.9106957 magnetization 6.8923924
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.222153 electrons x Angstroem
Tr[quadrupol] -14400.852834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001444 eV
added-field ion interaction 4.687023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64364E+00 rms(broyden)= 0.64361E+00
rms(prec ) = 0.65972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
10.2671 2.7822 2.7822 2.2705 1.5389 1.5389 0.9389 0.9389 0.6949 0.6949
0.7007 0.7007 0.5117 0.5117 0.3601 0.3601 0.3623 0.1298 0.3091 0.2881
0.2415 0.2415 0.2262 0.1886 0.1912 0.1959 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.33776052
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399644.58037412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21766691
PAW double counting = 61856.23171321 -60233.25561339
entropy T*S EENTRO = -0.01784272
eigenvalues EBANDS = -2413.29334853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.51720535 eV
energy without entropy = -412.49936263 energy(sigma->0) = -412.51125778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17091
total energy-change (2. order) :-0.1899823E+01 (-0.5884622E-01)
number of electron 674.0000015 magnetization 4.0937795
augmentation part 199.8458618 magnetization 2.3461848
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.123854 electrons x Angstroem
Tr[quadrupol] -14406.153384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -1.874021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50088E+00 rms(broyden)= 0.50085E+00
rms(prec ) = 0.53895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
12.2716 2.8641 2.8641 2.2653 1.5736 1.5736 0.9226 0.9226 0.6948 0.6948
0.6888 0.6888 0.5008 0.5008 0.3601 0.3601 0.3943 0.1298 0.3153 0.3153
0.2906 0.2411 0.2411 0.2260 0.1729 0.1888 0.1912 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.77771144
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399720.07886795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52529037
PAW double counting = 61774.30059547 -60151.25377689
entropy T*S EENTRO = 0.01532812
eigenvalues EBANDS = -2331.54614166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41702832 eV
energy without entropy = -414.43235644 energy(sigma->0) = -414.42213769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16069
total energy-change (2. order) :-0.8586853E+00 (-0.2495701E-01)
number of electron 674.0000015 magnetization 3.8356449
augmentation part 199.8373189 magnetization 3.2444495
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.373065 electrons x Angstroem
Tr[quadrupol] -14409.265628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004072 eV
added-field ion interaction -21.228094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43286E+00 rms(broyden)= 0.43285E+00
rms(prec ) = 0.49172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
12.7248 2.8152 2.8152 2.2339 1.5854 1.5854 0.8569 0.8569 0.6948 0.6948
0.6650 0.6650 0.6242 0.4399 0.4399 0.4787 0.3602 0.3602 0.3642 0.1298
0.3058 0.2823 0.2419 0.2419 0.2261 0.1729 0.1886 0.1912 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.42001549
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399767.95348682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72827342
PAW double counting = 61721.85892662 -60098.83778802
entropy T*S EENTRO = 0.00612050
eigenvalues EBANDS = -2264.34060755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27571361 eV
energy without entropy = -415.28183410 energy(sigma->0) = -415.27775377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12113
total energy-change (2. order) :-0.9443832E-01 (-0.1823850E-02)
number of electron 674.0000015 magnetization 4.9900690
augmentation part 199.8452411 magnetization 4.5330682
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.399189 electrons x Angstroem
Tr[quadrupol] -14408.861093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004662 eV
added-field ion interaction -31.051831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36086E+00 rms(broyden)= 0.36086E+00
rms(prec ) = 0.40071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
13.5853 2.9171 2.9171 2.1246 1.6372 1.6372 0.9830 0.9830 0.6959 0.6959
0.8007 0.8007 0.5859 0.5859 0.5915 0.5915 0.3601 0.3601 0.1298 0.3564
0.3288 0.3097 0.2683 0.2416 0.2416 0.2261 0.1729 0.1912 0.1889 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.59568821
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399765.85011100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57194873
PAW double counting = 61740.46072447 -60117.65793355
entropy T*S EENTRO = 0.00711243
eigenvalues EBANDS = -2256.34041399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37015193 eV
energy without entropy = -415.37726436 energy(sigma->0) = -415.37252274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14349
total energy-change (2. order) :-0.4402557E+00 (-0.5234644E-02)
number of electron 674.0000015 magnetization 3.9416034
augmentation part 199.8875417 magnetization 3.2691874
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.391426 electrons x Angstroem
Tr[quadrupol] -14408.155595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004482 eV
added-field ion interaction -33.951568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32443E+00 rms(broyden)= 0.32442E+00
rms(prec ) = 0.35568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
15.7360 2.9196 2.9196 1.9043 1.7673 1.7673 1.1194 1.1194 0.9347 0.9347
0.6955 0.6955 0.6012 0.6012 0.5395 0.5395 0.3601 0.3601 0.3877 0.3622
0.1298 0.3113 0.2830 0.2408 0.2408 0.2260 0.2105 0.1728 0.1886 0.1907
0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.69613014
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399748.41451870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01112136
PAW double counting = 61799.48755799 -60177.29325602
entropy T*S EENTRO = 0.00453566
eigenvalues EBANDS = -2270.14481079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81040759 eV
energy without entropy = -415.81494325 energy(sigma->0) = -415.81191947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14463
total energy-change (2. order) :-0.3053397E+00 (-0.5643462E-02)
number of electron 674.0000015 magnetization 1.6674837
augmentation part 199.9416070 magnetization 1.1992357
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.485974 electrons x Angstroem
Tr[quadrupol] -14409.191231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006909 eV
added-field ion interaction -26.202812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26813E+00 rms(broyden)= 0.26812E+00
rms(prec ) = 0.29622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
18.3298 2.7561 2.7561 2.0348 2.0348 1.5191 1.1738 1.1738 1.0409 1.0409
0.6952 0.6952 0.6008 0.6008 0.5573 0.5573 0.4891 0.3601 0.3601 0.3624
0.1298 0.3198 0.3047 0.2673 0.2414 0.2414 0.2262 0.1914 0.1886 0.1895
0.1729 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.44245991
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399742.30727733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53396642
PAW double counting = 61836.40220318 -60214.81595210
entropy T*S EENTRO = 0.00646163
eigenvalues EBANDS = -2283.22044181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11574733 eV
energy without entropy = -416.12220896 energy(sigma->0) = -416.11790121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13742
total energy-change (2. order) :-0.1544085E+00 (-0.4264845E-02)
number of electron 674.0000015 magnetization 0.7696860
augmentation part 199.9953374 magnetization 0.7709340
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.507445 electrons x Angstroem
Tr[quadrupol] -14409.529687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007533 eV
added-field ion interaction -36.444730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26129E+00 rms(broyden)= 0.26129E+00
rms(prec ) = 0.32118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
20.6180 2.6166 2.6166 2.2859 2.2859 1.3983 1.2666 1.2666 1.1064 1.1064
0.6954 0.6954 0.6564 0.6564 0.6070 0.5273 0.5273 0.3601 0.3601 0.4130
0.3527 0.1298 0.3090 0.2943 0.2532 0.2408 0.2408 0.2261 0.1912 0.1887
0.1896 0.1729 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.19991740
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399743.25839139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24633038
PAW double counting = 61839.17332263 -60217.92877365
entropy T*S EENTRO = 0.00405239
eigenvalues EBANDS = -2271.54944639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27015585 eV
energy without entropy = -416.27420824 energy(sigma->0) = -416.27150665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12304
total energy-change (2. order) :-0.1295267E+00 (-0.1978574E-02)
number of electron 674.0000015 magnetization 1.1476019
augmentation part 200.0348408 magnetization 1.3106425
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.507914 electrons x Angstroem
Tr[quadrupol] -14409.914452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007547 eV
added-field ion interaction -24.354920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23685E+00 rms(broyden)= 0.23685E+00
rms(prec ) = 0.29798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
21.0027 2.6278 2.6278 2.3623 2.3623 1.4142 1.3395 1.3395 1.0938 1.0938
0.6958 0.6958 0.6999 0.6999 0.6092 0.5074 0.5074 0.4547 0.3601 0.3601
0.1298 0.3639 0.3455 0.3176 0.2867 0.2461 0.2417 0.2417 0.2261 0.1887
0.1911 0.1900 0.1728 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.28971401
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399728.46611107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96886061
PAW double counting = 61841.87764813 -60220.85156443
entropy T*S EENTRO = 0.00490904
eigenvalues EBANDS = -2298.06597163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39968257 eV
energy without entropy = -416.40459162 energy(sigma->0) = -416.40131892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11289
total energy-change (2. order) :-0.2130040E+00 (-0.1011115E-02)
number of electron 674.0000015 magnetization 1.5221045
augmentation part 200.0586956 magnetization 1.5948517
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.463793 electrons x Angstroem
Tr[quadrupol] -14409.433227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006293 eV
added-field ion interaction -16.704129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18843E+00 rms(broyden)= 0.18843E+00
rms(prec ) = 0.23893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
21.1034 2.6442 2.6442 2.3640 2.3640 1.5339 1.3915 1.3915 1.1158 1.1158
0.6962 0.6962 0.7568 0.7568 0.5383 0.5383 0.5532 0.5532 0.4568 0.3601
0.3601 0.3603 0.1298 0.3143 0.2971 0.2731 0.2261 0.2431 0.2405 0.2405
0.1887 0.1911 0.1899 0.1728 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.94175876
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399708.11086398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65619601
PAW double counting = 61852.00012091 -60231.08539363
entropy T*S EENTRO = 0.00372773
eigenvalues EBANDS = -2325.86106511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61268652 eV
energy without entropy = -416.61641425 energy(sigma->0) = -416.61392910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11293
total energy-change (2. order) :-0.1549752E+00 (-0.9095151E-03)
number of electron 674.0000015 magnetization 1.5350274
augmentation part 200.0762016 magnetization 1.5013677
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.399166 electrons x Angstroem
Tr[quadrupol] -14408.062945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004661 eV
added-field ion interaction -22.713258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15791E+00 rms(broyden)= 0.15791E+00
rms(prec ) = 0.20033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
21.3794 2.6290 2.6290 2.3584 2.3584 1.7927 1.3442 1.3442 1.1637 1.1637
0.6960 0.6960 0.7982 0.7982 0.5543 0.5543 0.5483 0.5483 0.5260 0.3601
0.3601 0.3862 0.1298 0.3391 0.3130 0.3003 0.2708 0.2261 0.2412 0.2412
0.2380 0.1887 0.1911 0.1900 0.1728 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.93426175
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399683.98672905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41748239
PAW double counting = 61855.01873752 -60234.10348091
entropy T*S EENTRO = 0.00310581
eigenvalues EBANDS = -2343.89387195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76766168 eV
energy without entropy = -416.77076749 energy(sigma->0) = -416.76869695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) :-0.1135068E+00 (-0.7330890E-03)
number of electron 674.0000015 magnetization 1.3601462
augmentation part 200.0934590 magnetization 1.2937615
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.349045 electrons x Angstroem
Tr[quadrupol] -14407.478768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003564 eV
added-field ion interaction -14.654182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13783E+00 rms(broyden)= 0.13783E+00
rms(prec ) = 0.17144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
21.6746 2.6145 2.6145 2.3990 2.3990 2.1164 1.2445 1.2445 1.2378 1.2378
0.8772 0.8772 0.6954 0.6954 0.6339 0.6339 0.5266 0.5266 0.5592 0.3601
0.3601 0.4322 0.3529 0.1298 0.3158 0.3061 0.2795 0.2411 0.2411 0.2418
0.2261 0.2025 0.1887 0.1911 0.1900 0.1728 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.99443492
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399661.21957723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22664030
PAW double counting = 61852.53404478 -60231.58180083
entropy T*S EENTRO = 0.00281914
eigenvalues EBANDS = -2374.68056229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88116844 eV
energy without entropy = -416.88398758 energy(sigma->0) = -416.88210815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.1126204E+00 (-0.6396247E-03)
number of electron 674.0000015 magnetization 1.2595388
augmentation part 200.1130484 magnetization 1.1984589
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.295289 electrons x Angstroem
Tr[quadrupol] -14406.436840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002551 eV
added-field ion interaction -15.921449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11357E+00 rms(broyden)= 0.11357E+00
rms(prec ) = 0.14077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
21.9330 2.6084 2.6084 2.7002 2.7002 2.4891 1.3174 1.3174 1.1140 1.1140
1.0483 1.0483 0.6956 0.6956 0.6894 0.6894 0.5306 0.5306 0.5333 0.5333
0.3601 0.3601 0.3676 0.3514 0.1298 0.3127 0.2950 0.2669 0.2261 0.2416
0.2416 0.2393 0.1887 0.1911 0.1900 0.1728 0.1689 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.72818153
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399638.22558984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03482221
PAW double counting = 61851.44963329 -60230.47870860
entropy T*S EENTRO = 0.00254928
eigenvalues EBANDS = -2396.34750947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99378882 eV
energy without entropy = -416.99633811 energy(sigma->0) = -416.99463859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12371
total energy-change (2. order) :-0.1658330E+00 (-0.1241899E-02)
number of electron 674.0000015 magnetization 1.2536937
augmentation part 200.1421531 magnetization 1.1582997
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.196193 electrons x Angstroem
Tr[quadrupol] -14404.910449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001126 eV
added-field ion interaction -10.578352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77740E-01 rms(broyden)= 0.77737E-01
rms(prec ) = 0.92180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
21.9923 2.9773 2.9773 2.6082 2.6082 2.5294 1.3206 1.3206 1.1208 1.1208
1.0887 1.0887 0.6957 0.6957 0.7231 0.7231 0.5309 0.5309 0.5551 0.5551
0.3601 0.3601 0.4085 0.3541 0.1298 0.3178 0.3035 0.2878 0.2660 0.2261
0.2414 0.2414 0.2382 0.1887 0.1911 0.1900 0.1728 0.1694 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.07270262
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399599.26193684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75365393
PAW double counting = 61858.61416871 -60237.65514146
entropy T*S EENTRO = 0.00256639
eigenvalues EBANDS = -2440.52846790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15962178 eV
energy without entropy = -417.16218817 energy(sigma->0) = -417.16047724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.1186967E+00 (-0.7220458E-03)
number of electron 674.0000015 magnetization 0.9252263
augmentation part 200.1601474 magnetization 0.7872357
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.111950 electrons x Angstroem
Tr[quadrupol] -14403.666979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -5.368098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55531E-01 rms(broyden)= 0.55528E-01
rms(prec ) = 0.61734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
22.1800 3.3261 3.3261 2.6212 2.6212 2.2752 1.4337 1.4337 1.2006 1.2006
1.0226 1.0226 0.6957 0.6957 0.8098 0.8098 0.6182 0.6182 0.5288 0.5288
0.4858 0.3601 0.3601 0.3669 0.3545 0.1298 0.3113 0.3028 0.2789 0.2540
0.2261 0.2419 0.2419 0.2374 0.1887 0.1911 0.1900 0.1728 0.1694 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28371585
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399568.27417170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55501198
PAW double counting = 61869.69295042 -60248.77278415
entropy T*S EENTRO = 0.00215223
eigenvalues EBANDS = -2476.60802591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27831851 eV
energy without entropy = -417.28047074 energy(sigma->0) = -417.27903592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11343
total energy-change (2. order) :-0.4507867E-01 (-0.5452076E-03)
number of electron 674.0000015 magnetization 0.3645270
augmentation part 200.1782258 magnetization 0.2578915
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.034927 electrons x Angstroem
Tr[quadrupol] -14402.401631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -1.466342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45133E-01 rms(broyden)= 0.45130E-01
rms(prec ) = 0.47836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
22.4592 3.6195 3.6195 2.6382 2.6382 1.9250 1.9250 1.5751 1.2623 1.2623
0.9616 0.9616 0.8802 0.8802 0.6957 0.6957 0.6460 0.6460 0.5329 0.5329
0.5189 0.3601 0.3601 0.4244 0.3697 0.1298 0.3485 0.3141 0.2959 0.2738
0.2261 0.2501 0.2414 0.2414 0.2368 0.1887 0.1911 0.1900 0.1728 0.1693
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18580355
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399538.25519600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43169525
PAW double counting = 61882.70595030 -60261.86521089
entropy T*S EENTRO = 0.00215721
eigenvalues EBANDS = -2510.37142939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32339719 eV
energy without entropy = -417.32555440 energy(sigma->0) = -417.32411626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.6251505E-02 (-0.4343690E-03)
number of electron 674.0000015 magnetization 0.0933597
augmentation part 200.1933720 magnetization 0.0825917
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.023733 electrons x Angstroem
Tr[quadrupol] -14401.288645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.783967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44315E-01 rms(broyden)= 0.44314E-01
rms(prec ) = 0.47673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
22.5905 5.4385 2.6364 2.6364 2.8155 2.3683 2.3683 1.5647 1.3119 1.3119
0.9934 0.9934 0.9479 0.9479 0.6957 0.6957 0.6685 0.6685 0.6149 0.5294
0.5294 0.5226 0.3601 0.3601 0.3870 0.1298 0.3513 0.3305 0.3121 0.2940
0.2714 0.2261 0.2463 0.2413 0.2413 0.2367 0.1887 0.1911 0.1900 0.1728
0.1693 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43613130
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399512.72177309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35991811
PAW double counting = 61892.33512557 -60271.58137760
entropy T*S EENTRO = 0.00203531
eigenvalues EBANDS = -2538.00254106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32964869 eV
energy without entropy = -417.33168400 energy(sigma->0) = -417.33032713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11930
total energy-change (2. order) :-0.8147995E-01 (-0.6939596E-03)
number of electron 674.0000015 magnetization 0.2800718
augmentation part 200.2051245 magnetization 0.3230334
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.078417 electrons x Angstroem
Tr[quadrupol] -14400.027293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction 2.356374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35859E-01 rms(broyden)= 0.35857E-01
rms(prec ) = 0.38531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
22.3517 6.7154 2.6276 2.6276 2.6525 2.6525 2.3502 1.5259 1.3199 1.3199
1.0169 1.0169 0.9682 0.8833 0.8833 0.6957 0.6957 0.6428 0.6428 0.5290
0.5290 0.5212 0.5099 0.3601 0.3601 0.1298 0.3721 0.3549 0.3129 0.3129
0.2924 0.2703 0.2261 0.2457 0.2413 0.2413 0.2365 0.1887 0.1911 0.1900
0.1728 0.1693 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00837488
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399485.90405319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23192855
PAW double counting = 61901.43546085 -60280.77486189
entropy T*S EENTRO = 0.00199361
eigenvalues EBANDS = -2566.25280422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41112864 eV
energy without entropy = -417.41312225 energy(sigma->0) = -417.41179318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11601
total energy-change (2. order) :-0.8786291E-01 (-0.4984158E-03)
number of electron 674.0000015 magnetization 0.4115063
augmentation part 200.2056848 magnetization 0.4119513
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.109829 electrons x Angstroem
Tr[quadrupol] -14399.293357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction 3.300250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26804E-01 rms(broyden)= 0.26802E-01
rms(prec ) = 0.28884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
22.1513 7.9395 2.6254 2.6254 2.8376 2.8376 2.1247 1.4511 1.4511 1.3040
1.3040 0.9931 0.9931 0.9581 0.9581 0.6957 0.6957 0.6567 0.6567 0.5295
0.5295 0.5524 0.5524 0.3601 0.3601 0.3844 0.1298 0.3533 0.3504 0.3128
0.3004 0.2889 0.2688 0.2261 0.2449 0.2414 0.2414 0.2366 0.1887 0.1911
0.1900 0.1728 0.1693 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.95207789
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399471.75093139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13620296
PAW double counting = 61908.09616966 -60287.47827742
entropy T*S EENTRO = 0.00160846
eigenvalues EBANDS = -2581.29867448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49899155 eV
energy without entropy = -417.50060001 energy(sigma->0) = -417.49952770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11547
total energy-change (2. order) :-0.6480391E-01 (-0.4428802E-03)
number of electron 674.0000015 magnetization 0.1508813
augmentation part 200.2004770 magnetization 0.1122080
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.124508 electrons x Angstroem
Tr[quadrupol] -14398.885063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000454 eV
added-field ion interaction 4.112830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31054E-01 rms(broyden)= 0.31053E-01
rms(prec ) = 0.33308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
22.5268 6.6315 2.4910 2.4910 2.6218 2.6218 1.6590 1.6590 1.1184 1.1184
0.9680 0.9680 0.7622 0.7622 0.5621 0.5621 0.5267 0.5267 0.4772 0.4772
0.4632 0.3842 0.3730 0.3547 0.1440 0.3172 0.3172 0.2946 0.2738 0.2614
0.2508 0.2431 0.2316 0.2366 0.1668 0.1690 0.1815 0.1971 0.1906 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.76455731
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399464.48334048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07704680
PAW double counting = 61909.95428652 -60289.33503190
entropy T*S EENTRO = 0.00142925
eigenvalues EBANDS = -2589.38557573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56379545 eV
energy without entropy = -417.56522471 energy(sigma->0) = -417.56427187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.1241188E-01 (-0.2595743E-03)
number of electron 674.0000015 magnetization 0.1235394
augmentation part 200.1859780 magnetization 0.1417204
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.074914 electrons x Angstroem
Tr[quadrupol] -14399.533804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction 2.698122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20640E-01 rms(broyden)= 0.20638E-01
rms(prec ) = 0.25969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
22.3061 8.2887 2.4972 2.4972 2.7219 2.0616 2.0616 1.6771 1.2868 1.2868
0.9726 0.9726 0.7847 0.7847 0.6823 0.5222 0.5222 0.5589 0.5589 0.4643
0.4643 0.4135 0.3755 0.3496 0.3496 0.1539 0.3195 0.2975 0.2975 0.1668
0.1690 0.1820 0.2023 0.1906 0.1906 0.2709 0.2316 0.2502 0.2502 0.2368
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35013927
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399480.02708215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10464441
PAW double counting = 61897.99383244 -60277.28463648
entropy T*S EENTRO = 0.00167549
eigenvalues EBANDS = -2572.55761308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57620734 eV
energy without entropy = -417.57788283 energy(sigma->0) = -417.57676583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.4133597E-01 (-0.1740674E-03)
number of electron 674.0000015 magnetization 0.0271181
augmentation part 200.1810049 magnetization 0.0339739
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.073015 electrons x Angstroem
Tr[quadrupol] -14399.298098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction 2.629750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12132E-01 rms(broyden)= 0.12131E-01
rms(prec ) = 0.13346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
22.3920 8.7865 2.4646 2.4646 2.7143 2.0813 2.0813 1.6728 1.3944 1.3944
0.9715 0.9715 0.7655 0.7655 0.7493 0.5423 0.5423 0.5842 0.5842 0.4140
0.4140 0.4709 0.3863 0.3658 0.3085 0.3085 0.3198 0.3198 0.2947 0.1632
0.1669 0.1693 0.2768 0.1855 0.1906 0.1906 0.2709 0.2266 0.2266 0.2378
0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.28177465
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399476.28014748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07036565
PAW double counting = 61899.17992552 -60278.44789350
entropy T*S EENTRO = 0.00158039
eigenvalues EBANDS = -2576.26598130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61754331 eV
energy without entropy = -417.61912369 energy(sigma->0) = -417.61807010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.1612503E-01 (-0.4336825E-04)
number of electron 674.0000015 magnetization -0.0550731
augmentation part 200.1800891 magnetization -0.0338847
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.069408 electrons x Angstroem
Tr[quadrupol] -14399.233845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 2.499818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10597E-01 rms(broyden)= 0.10597E-01
rms(prec ) = 0.12687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
22.5012 9.1039 2.4574 2.4574 2.7142 2.1022 2.1022 1.6343 1.4773 1.4773
0.9623 0.9623 0.7596 0.7596 0.7890 0.5601 0.5601 0.4485 0.4485 0.6107
0.6107 0.5490 0.4236 0.3674 0.3674 0.3665 0.3184 0.3184 0.2976 0.2976
0.1599 0.1668 0.1692 0.1840 0.2093 0.1906 0.1906 0.2709 0.2555 0.2307
0.2470 0.2370 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15185808
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399475.21059706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05337610
PAW double counting = 61898.97354947 -60278.23746321
entropy T*S EENTRO = 0.00163258
eigenvalues EBANDS = -2577.20885707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63366834 eV
energy without entropy = -417.63530092 energy(sigma->0) = -417.63421253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10605
total energy-change (2. order) :-0.2077382E-01 (-0.2837039E-04)
number of electron 674.0000015 magnetization -0.0600149
augmentation part 200.1808565 magnetization -0.0242838
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.064812 electrons x Angstroem
Tr[quadrupol] -14399.213528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction 2.527650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10477E-01 rms(broyden)= 0.10476E-01
rms(prec ) = 0.12217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
22.4531 10.1073 2.4519 2.4519 2.6831 2.4597 2.4597 1.4277 1.4277 1.3595
1.3595 0.9732 0.9732 0.8671 0.8671 0.7501 0.5200 0.5200 0.6140 0.6140
0.5575 0.5575 0.4522 0.3773 0.3773 0.1480 0.3342 0.3342 0.3155 0.3155
0.2979 0.2884 0.1668 0.1692 0.1827 0.2021 0.1906 0.1906 0.2708 0.2539
0.2321 0.2354 0.2451 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.17970833
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399474.77058752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02989258
PAW double counting = 61898.00032832 -60277.26592923
entropy T*S EENTRO = 0.00169136
eigenvalues EBANDS = -2577.67237876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65444215 eV
energy without entropy = -417.65613352 energy(sigma->0) = -417.65500594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11772
total energy-change (2. order) :-0.5397767E-01 (-0.6875699E-04)
number of electron 674.0000015 magnetization -0.0639401
augmentation part 200.1808919 magnetization -0.0328469
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.050806 electrons x Angstroem
Tr[quadrupol] -14399.206956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 2.133041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11406E-01 rms(broyden)= 0.11405E-01
rms(prec ) = 0.15393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
19.2657 7.7499 2.4860 2.4860 2.4309 2.2140 2.2140 1.3222 1.3222 0.8545
0.8545 0.9436 0.8045 0.8045 0.6607 0.6607 0.5778 0.5778 0.5238 0.5166
0.5166 0.0778 0.4130 0.3776 0.3625 0.1691 0.1668 0.1896 0.1896 0.2061
0.2122 0.3146 0.3069 0.2910 0.2753 0.2666 0.2706 0.2381 0.2463 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78514680
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399475.16668450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97749563
PAW double counting = 61895.84942535 -60275.11382108
entropy T*S EENTRO = 0.00169373
eigenvalues EBANDS = -2576.88450853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70841983 eV
energy without entropy = -417.71011356 energy(sigma->0) = -417.70898440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.8124971E-02 (-0.1415075E-04)
number of electron 674.0000015 magnetization -0.0012447
augmentation part 200.1808445 magnetization 0.0257131
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.045521 electrons x Angstroem
Tr[quadrupol] -14399.268856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 1.911118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88286E-02 rms(broyden)= 0.88283E-02
rms(prec ) = 0.10825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
18.6951 8.4235 2.5810 2.5810 2.4794 2.2479 2.2479 1.2917 1.2917 1.1347
0.8626 0.8626 0.7749 0.7749 0.6888 0.6888 0.6002 0.6002 0.5242 0.5242
0.5291 0.0783 0.4091 0.3744 0.3744 0.3531 0.1690 0.1668 0.1897 0.1897
0.2042 0.2111 0.3111 0.3034 0.2902 0.2382 0.2433 0.2462 0.2650 0.2756
0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56323807
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399476.87788536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97157886
PAW double counting = 61896.10394720 -60275.37650371
entropy T*S EENTRO = 0.00181055
eigenvalues EBANDS = -2574.94556318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71654480 eV
energy without entropy = -417.71835534 energy(sigma->0) = -417.71714831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) :-0.2013673E-01 (-0.1529902E-04)
number of electron 674.0000015 magnetization 0.0437897
augmentation part 200.1797548 magnetization 0.0548267
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.040622 electrons x Angstroem
Tr[quadrupol] -14399.294375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 1.826648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52191E-02 rms(broyden)= 0.52186E-02
rms(prec ) = 0.60551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
18.6483 9.1818 2.5953 2.5953 2.5968 2.3048 2.3048 1.5684 1.2899 1.2899
0.8491 0.8491 0.8464 0.8464 0.7257 0.6990 0.6990 0.5583 0.5583 0.5633
0.5633 0.0710 0.4136 0.4136 0.3799 0.3614 0.1668 0.1691 0.1971 0.1899
0.1885 0.2046 0.3149 0.3096 0.3018 0.2835 0.2687 0.2687 0.2541 0.2369
0.2430 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47878057
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399477.79916074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95471971
PAW double counting = 61896.32939438 -60275.60221966
entropy T*S EENTRO = 0.00168561
eigenvalues EBANDS = -2573.94271416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73668152 eV
energy without entropy = -417.73836714 energy(sigma->0) = -417.73724340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.1849450E-01 (-0.2087342E-04)
number of electron 674.0000015 magnetization 0.0307193
augmentation part 200.1795725 magnetization 0.0281227
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.029976 electrons x Angstroem
Tr[quadrupol] -14399.365713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.526805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36054E-02 rms(broyden)= 0.36048E-02
rms(prec ) = 0.39401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
18.6046 10.0189 2.6065 2.6065 2.6525 2.4223 2.4223 1.6524 1.5103 1.1768
0.8694 0.8694 0.9711 0.9711 0.7401 0.7401 0.5801 0.5801 0.6179 0.5315
0.5151 0.5151 0.0693 0.4552 0.4056 0.3758 0.3525 0.1668 0.1690 0.1897
0.1897 0.1949 0.2044 0.3113 0.3064 0.2991 0.2764 0.2681 0.2627 0.2567
0.2372 0.2433 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17895958
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399479.60941080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93848972
PAW double counting = 61895.14939022 -60274.41954499
entropy T*S EENTRO = 0.00176528
eigenvalues EBANDS = -2571.83765780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75517602 eV
energy without entropy = -417.75694130 energy(sigma->0) = -417.75576445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8844
total energy-change (2. order) :-0.3480094E-02 (-0.5740475E-05)
number of electron 674.0000015 magnetization 0.0231089
augmentation part 200.1795723 magnetization 0.0206918
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.024235 electrons x Angstroem
Tr[quadrupol] -14399.430941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 1.451321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27705E-02 rms(broyden)= 0.27701E-02
rms(prec ) = 0.30183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
18.4841 10.6118 2.5909 2.5909 2.6771 2.5502 2.5502 1.7767 1.5195 1.0665
1.0665 1.0511 0.8900 0.8900 0.7488 0.7488 0.5900 0.5900 0.6080 0.5838
0.5838 0.0727 0.4593 0.4593 0.4217 0.3799 0.3715 0.1668 0.1690 0.1895
0.1895 0.1948 0.2039 0.3304 0.3104 0.3052 0.3052 0.2691 0.2691 0.2373
0.2428 0.2519 0.2463 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10348477
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399480.88129685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93598318
PAW double counting = 61894.91375601 -60274.18404189
entropy T*S EENTRO = 0.00176146
eigenvalues EBANDS = -2570.49113557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75865612 eV
energy without entropy = -417.76041757 energy(sigma->0) = -417.75924327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7861
total energy-change (2. order) :-0.1439960E-02 (-0.3571772E-05)
number of electron 674.0000015 magnetization 0.0234679
augmentation part 200.1794176 magnetization 0.0209030
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.020473 electrons x Angstroem
Tr[quadrupol] -14399.481415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.409305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19499E-02 rms(broyden)= 0.19496E-02
rms(prec ) = 0.21648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
12.9120 10.8717 2.8900 2.6783 1.9925 1.9925 1.8576 1.6698 1.0859 1.0859
0.8828 0.8828 0.8347 0.7532 0.6424 0.6424 0.5079 0.5079 0.5860 0.5860
0.0717 0.4193 0.4001 0.3769 0.3479 0.1668 0.1688 0.1875 0.1915 0.2062
0.3114 0.2972 0.2367 0.2367 0.2525 0.2525 0.2459 0.2797 0.2699 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.06147365
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399481.83289969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93517068
PAW double counting = 61894.79531334 -60274.06498699
entropy T*S EENTRO = 0.00175582
eigenvalues EBANDS = -2569.49875566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76009608 eV
energy without entropy = -417.76185190 energy(sigma->0) = -417.76068135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7297
total energy-change (2. order) :-0.7554942E-03 (-0.2215722E-05)
number of electron 674.0000015 magnetization 0.0160076
augmentation part 200.1794206 magnetization 0.0122150
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.018505 electrons x Angstroem
Tr[quadrupol] -14399.510139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.439417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14790E-02 rms(broyden)= 0.14787E-02
rms(prec ) = 0.16210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
13.2039 10.7537 3.4452 2.5208 1.9603 1.9603 1.8367 1.7867 1.1089 1.1089
0.8799 0.8799 0.8508 0.8153 0.7227 0.7227 0.5172 0.5172 0.5702 0.5702
0.0728 0.4877 0.4010 0.3766 0.3766 0.3464 0.1668 0.1688 0.3124 0.1870
0.1915 0.2061 0.2966 0.2771 0.2686 0.2583 0.2583 0.2364 0.2364 0.2473
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.09158772
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399482.36382717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93516250
PAW double counting = 61894.72324268 -60273.99184725
entropy T*S EENTRO = 0.00175762
eigenvalues EBANDS = -2568.99976043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76085157 eV
energy without entropy = -417.76260919 energy(sigma->0) = -417.76143744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6921
total energy-change (2. order) :-0.7712935E-03 (-0.1466615E-05)
number of electron 674.0000015 magnetization -0.0013281
augmentation part 200.1795535 magnetization -0.0041891
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.015476 electrons x Angstroem
Tr[quadrupol] -14399.513564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.834449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11467E-02 rms(broyden)= 0.11463E-02
rms(prec ) = 0.14160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
13.7483 10.6265 3.8193 2.5280 1.9951 1.9951 2.0161 1.8582 1.3404 1.0719
1.0719 0.8738 0.8738 0.8326 0.7667 0.6441 0.6441 0.5254 0.5254 0.5787
0.5787 0.0766 0.4611 0.3971 0.3772 0.3483 0.3392 0.1668 0.1688 0.1861
0.1913 0.2000 0.3121 0.2961 0.2770 0.2693 0.2578 0.2578 0.2364 0.2364
0.2464 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48662335
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399482.97328046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93509199
PAW double counting = 61894.54827726 -60273.81647979
entropy T*S EENTRO = 0.00175172
eigenvalues EBANDS = -2567.78643969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76162286 eV
energy without entropy = -417.76337458 energy(sigma->0) = -417.76220677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6624
total energy-change (2. order) :-0.6176711E-03 (-0.8123477E-06)
number of electron 674.0000015 magnetization -0.0063623
augmentation part 200.1795263 magnetization -0.0055880
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.013975 electrons x Angstroem
Tr[quadrupol] -14399.528455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.628427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71614E-03 rms(broyden)= 0.71565E-03
rms(prec ) = 0.86797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
13.8196 10.5668 3.9941 2.5510 2.0228 2.0228 2.1684 1.8879 1.5672 1.0725
1.0725 0.8787 0.8787 0.8247 0.7715 0.6790 0.6790 0.5161 0.5161 0.6136
0.5612 0.0763 0.4803 0.4133 0.3939 0.3819 0.3473 0.1668 0.1688 0.1862
0.1911 0.2000 0.3253 0.3128 0.2963 0.2768 0.2696 0.2571 0.2571 0.2344
0.2367 0.2464 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28060256
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399483.48248947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93545303
PAW double counting = 61894.56411567 -60273.83280376
entropy T*S EENTRO = 0.00175880
eigenvalues EBANDS = -2567.07171013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76224053 eV
energy without entropy = -417.76399933 energy(sigma->0) = -417.76282680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5042
total energy-change (2. order) :-0.2660108E-03 (-0.3298666E-06)
number of electron 674.0000015 magnetization -0.0042127
augmentation part 200.1794427 magnetization -0.0023331
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.013204 electrons x Angstroem
Tr[quadrupol] -14399.540861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.593746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58705E-03 rms(broyden)= 0.58650E-03
rms(prec ) = 0.68938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
13.9188 10.5904 4.2315 1.9966 1.9966 2.3466 2.3466 1.8718 1.8718 1.1191
1.1191 0.8714 0.8714 0.8491 0.8491 0.7446 0.6467 0.6467 0.5306 0.5306
0.5478 0.5478 0.0752 0.4672 0.3969 0.3779 0.3482 0.3404 0.1668 0.1688
0.1870 0.1905 0.1989 0.3127 0.3025 0.2962 0.2772 0.2698 0.2580 0.2570
0.2345 0.2367 0.2468 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24592202
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399483.78919199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93600780
PAW double counting = 61894.55510977 -60273.82358317
entropy T*S EENTRO = 0.00175896
eigenvalues EBANDS = -2566.73136270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76250655 eV
energy without entropy = -417.76426550 energy(sigma->0) = -417.76309287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4213
total energy-change (2. order) :-0.1704770E-03 (-0.2299777E-06)
number of electron 674.0000015 magnetization -0.0025274
augmentation part 200.1793798 magnetization -0.0013295
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.012421 electrons x Angstroem
Tr[quadrupol] -14399.554540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.595605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56669E-03 rms(broyden)= 0.56613E-03
rms(prec ) = 0.75652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
10.3289 10.3289 4.3990 2.3584 2.3584 1.9712 1.9712 0.9813 0.9813 1.1304
1.1304 0.8679 0.7231 0.7231 0.6997 0.6997 0.6560 0.0752 0.5135 0.5135
0.5143 0.5143 0.4399 0.3998 0.3803 0.1668 0.1679 0.1883 0.3485 0.2146
0.3133 0.3093 0.2923 0.2794 0.2707 0.2505 0.2505 0.2444 0.2481 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24778099
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399484.09707802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93676140
PAW double counting = 61894.54393235 -60273.81193032
entropy T*S EENTRO = 0.00175930
eigenvalues EBANDS = -2566.42673550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76267702 eV
energy without entropy = -417.76443632 energy(sigma->0) = -417.76326345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3769
total energy-change (2. order) :-0.8360760E-04 (-0.1165892E-06)
number of electron 674.0000015 magnetization 0.0011484
augmentation part 200.1793286 magnetization 0.0019089
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.011858 electrons x Angstroem
Tr[quadrupol] -14399.566058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.603994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53564E-03 rms(broyden)= 0.53505E-03
rms(prec ) = 0.74158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
10.3384 10.3384 4.5682 2.3903 2.3903 2.0161 1.9583 0.9718 0.9718 1.1020
1.0556 1.0556 0.7931 0.7931 0.6997 0.6997 0.6813 0.0732 0.5186 0.5186
0.5654 0.5451 0.4420 0.3990 0.3804 0.1668 0.1677 0.1883 0.3512 0.3316
0.2123 0.3133 0.2963 0.2881 0.2782 0.2707 0.2347 0.2504 0.2504 0.2444
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25617114
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399484.34074159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93728674
PAW double counting = 61894.55645333 -60273.82446189
entropy T*S EENTRO = 0.00175871
eigenvalues EBANDS = -2566.19205985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76276063 eV
energy without entropy = -417.76451934 energy(sigma->0) = -417.76334687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3641
total energy-change (2. order) :-0.3439236E-04 (-0.8589897E-07)
number of electron 674.0000015 magnetization 0.0001015
augmentation part 200.1792756 magnetization -0.0000141
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.011397 electrons x Angstroem
Tr[quadrupol] -14399.576435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.614527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35685E-03 rms(broyden)= 0.35597E-03
rms(prec ) = 0.48619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
10.3889 10.3889 4.7928 2.5004 2.5004 2.0105 1.9349 0.9574 0.9574 1.2094
1.1272 1.1272 0.7841 0.7841 0.7294 0.6859 0.6859 0.5801 0.5801 0.5258
0.5258 0.0755 0.5191 0.4444 0.3998 0.3799 0.1668 0.1676 0.3449 0.1885
0.2000 0.3126 0.2974 0.2952 0.2309 0.2799 0.2707 0.2668 0.2490 0.2490
0.2443 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26670428
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399484.55467553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93775578
PAW double counting = 61894.57395423 -60273.84200581
entropy T*S EENTRO = 0.00175903
eigenvalues EBANDS = -2565.98911977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76279502 eV
energy without entropy = -417.76455405 energy(sigma->0) = -417.76338136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2981
total energy-change (2. order) :-0.3684418E-04 (-0.3729234E-07)
number of electron 674.0000015 magnetization -0.0025566
augmentation part 200.1792937 magnetization -0.0024524
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.011123 electrons x Angstroem
Tr[quadrupol] -14399.584048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.632892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24957E-03 rms(broyden)= 0.24832E-03
rms(prec ) = 0.30839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
10.3868 10.3868 4.9037 2.6537 2.5544 2.0283 1.9453 1.5297 0.9705 0.9705
1.1383 1.1383 0.7853 0.7853 0.7737 0.7175 0.7175 0.6359 0.6359 0.5148
0.5148 0.5274 0.0753 0.4485 0.4020 0.3796 0.1664 0.1675 0.3461 0.1889
0.1903 0.2045 0.3209 0.3118 0.2971 0.2826 0.2777 0.2707 0.2398 0.2486
0.2486 0.2456 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28506981
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399484.68763283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93788338
PAW double counting = 61894.55534552 -60273.82352578
entropy T*S EENTRO = 0.00175766
eigenvalues EBANDS = -2565.87456241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76283187 eV
energy without entropy = -417.76458953 energy(sigma->0) = -417.76341775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) :-0.4291312E-04 (-0.4070256E-07)
number of electron 674.0000015 magnetization -0.0005685
augmentation part 200.1793427 magnetization 0.0001161
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.010939 electrons x Angstroem
Tr[quadrupol] -14399.589723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.655088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17183E-03 rms(broyden)= 0.17001E-03
rms(prec ) = 0.19147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
11.3352 11.3352 5.0894 2.9140 2.3191 2.0717 1.8827 1.7829 0.9701 0.9701
1.0997 1.0997 0.8921 0.7907 0.7907 0.6995 0.6995 0.6354 0.6354 0.5178
0.5178 0.5469 0.5150 0.0730 0.4362 0.3833 0.3833 0.3452 0.1661 0.1676
0.1775 0.1888 0.2039 0.3147 0.2983 0.2983 0.2808 0.2694 0.2712 0.2417
0.2417 0.2477 0.2477 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30726562
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399484.77557830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93786331
PAW double counting = 61894.53520494 -60273.80363774
entropy T*S EENTRO = 0.00175947
eigenvalues EBANDS = -2565.80858484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76287478 eV
energy without entropy = -417.76463425 energy(sigma->0) = -417.76346127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) :-0.1687597E-04 (-0.3524615E-07)
number of electron 674.0000015 magnetization 0.0012490
augmentation part 200.1793296 magnetization 0.0015184
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.010814 electrons x Angstroem
Tr[quadrupol] -14399.593523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.679881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90001E-04 rms(broyden)= 0.86489E-04
rms(prec ) = 0.11034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
10.3256 8.7355 3.7918 2.4670 2.3067 2.0875 2.0130 1.5222 1.2171 1.0916
0.8812 0.7316 0.7316 0.7777 0.6456 0.6456 0.6442 0.6153 0.1040 0.4926
0.4926 0.4557 0.4557 0.3821 0.3766 0.1655 0.1713 0.1675 0.1970 0.3331
0.3136 0.2197 0.2938 0.2845 0.2793 0.2662 0.2385 0.2496 0.2496 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33205884
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399484.84153971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93799232
PAW double counting = 61894.55229019 -60273.82083262
entropy T*S EENTRO = 0.00175839
eigenvalues EBANDS = -2565.76745184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76289166 eV
energy without entropy = -417.76465004 energy(sigma->0) = -417.76347778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2743
total energy-change (2. order) :-0.5533446E-05 (-0.2355223E-07)
number of electron 674.0000015 magnetization 0.0012490
augmentation part 200.1793296 magnetization 0.0015184
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.010809 electrons x Angstroem
Tr[quadrupol] -14399.594854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.679560 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33173803
Ewald energy TEWEN = 349600.89219946
-Hartree energ DENC = -399484.88576343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93810231
PAW double counting = 61894.55321128 -60273.82170234
entropy T*S EENTRO = 0.00175853
eigenvalues EBANDS = -2565.72307435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76289719 eV
energy without entropy = -417.76465572 energy(sigma->0) = -417.76348337
--------------------------------------------------------------------------------------------------------
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 -73.8938 2 -73.8930 3 -73.8956 4 -73.8887 5 -73.8865
6 -73.8712 7 -73.8891 8 -73.8861 9 -73.8733 10 -73.8867
11 -73.8891 12 -73.8889 13 -73.8725 14 -73.8863 15 -73.8866
16 -73.8673 17 -74.4116 18 -74.4045 19 -74.4156 20 -74.4029
21 -74.4099 22 -74.4036 23 -74.4061 24 -74.3789 25 -74.4095
26 -74.4136 27 -74.4021 28 -74.3836 29 -74.4238 30 -74.4178
31 -74.3789 32 -74.4189 33 -74.4006 34 -74.3925 35 -74.4124
36 -74.3999 37 -74.3956 38 -74.4020 39 -74.4019 40 -74.3953
41 -74.3958 42 -74.4061 43 -74.4021 44 -74.4005 45 -74.3978
46 -74.4049 47 -74.3996 48 -74.3918 49 -73.9417 50 -73.8684
51 -74.2077 52 -73.8764 53 -73.8696 54 -73.8932 55 -73.8666
56 -73.9082 57 -73.8715 58 -73.8730 59 -73.8887 60 -73.9017
61 -73.9026 62 -73.8841 63 -73.9096 64 -73.9017 65 -41.2517
66 -41.0178 67 -39.8582 68 -40.6770 69 -77.7576 70 -77.1559
71 -76.2635 72 -76.2023 73 -94.5409
E-fermi : -0.2266 XC(G=0): -5.1751 alpha+bet : -5.3828
Fermi energy: -0.2266397993
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1570 1.00000
2 -22.3315 1.00000
3 -21.4969 1.00000
4 -20.6284 1.00000
5 -10.3588 1.00000
6 -10.0295 1.00000
7 -9.8468 1.00000
8 -9.5713 1.00000
9 -8.4805 1.00000
10 -8.0171 1.00000
11 -8.0115 1.00000
12 -8.0087 1.00000
13 -8.0075 1.00000
14 -8.0019 1.00000
15 -8.0013 1.00000
16 -7.4268 1.00000
17 -7.3326 1.00000
18 -7.3093 1.00000
19 -7.0965 1.00000
20 -7.0769 1.00000
21 -7.0728 1.00000
22 -6.9943 1.00000
23 -6.9356 1.00000
24 -6.9314 1.00000
25 -6.9304 1.00000
26 -6.9113 1.00000
27 -6.9094 1.00000
28 -6.9084 1.00000
29 -6.9061 1.00000
30 -6.9051 1.00000
31 -6.7581 1.00000
32 -6.4745 1.00000
33 -6.4693 1.00000
34 -6.4651 1.00000
35 -6.3608 1.00000
36 -6.3062 1.00000
37 -6.1793 1.00000
38 -6.1686 1.00000
39 -6.1672 1.00000
40 -6.1669 1.00000
41 -6.1649 1.00000
42 -6.1629 1.00000
43 -6.1624 1.00000
44 -6.1616 1.00000
45 -6.1595 1.00000
46 -6.1567 1.00000
47 -6.1551 1.00000
48 -6.1538 1.00000
49 -6.1517 1.00000
50 -6.1499 1.00000
51 -6.1468 1.00000
52 -6.0649 1.00000
53 -6.0589 1.00000
54 -6.0580 1.00000
55 -6.0260 1.00000
56 -6.0110 1.00000
57 -6.0025 1.00000
58 -5.9986 1.00000
59 -5.9970 1.00000
60 -5.9943 1.00000
61 -5.8752 1.00000
62 -5.8077 1.00000
63 -5.8040 1.00000
64 -5.8017 1.00000
65 -5.7976 1.00000
66 -5.7907 1.00000
67 -5.7257 1.00000
68 -5.6852 1.00000
69 -5.6800 1.00000
70 -5.6790 1.00000
71 -5.6753 1.00000
72 -5.6747 1.00000
73 -5.6406 1.00000
74 -5.3365 1.00000
75 -5.3287 1.00000
76 -5.3251 1.00000
77 -5.3234 1.00000
78 -5.3221 1.00000
79 -5.3199 1.00000
80 -5.2517 1.00000
81 -5.2286 1.00000
82 -5.2238 1.00000
83 -5.1787 1.00000
84 -5.1679 1.00000
85 -5.1654 1.00000
86 -5.1640 1.00000
87 -5.1624 1.00000
88 -5.1445 1.00000
89 -5.1297 1.00000
90 -5.1272 1.00000
91 -5.1257 1.00000
92 -5.1223 1.00000
93 -5.1174 1.00000
94 -5.1143 1.00000
95 -4.8662 1.00000
96 -4.7268 1.00000
97 -4.7145 1.00000
98 -4.7111 1.00000
99 -4.7052 1.00000
100 -4.7019 1.00000
101 -4.6864 1.00000
102 -4.6663 1.00000
103 -4.6658 1.00000
104 -4.6629 1.00000
105 -4.6594 1.00000
106 -4.6560 1.00000
107 -4.6541 1.00000
108 -4.6519 1.00000
109 -4.6481 1.00000
110 -4.6476 1.00000
111 -4.6442 1.00000
112 -4.6363 1.00000
113 -4.5977 1.00000
114 -4.5252 1.00000
115 -4.5220 1.00000
116 -4.5185 1.00000
117 -4.5155 1.00000
118 -4.5134 1.00000
119 -4.4553 1.00000
120 -4.2695 1.00000
121 -4.2405 1.00000
122 -4.2348 1.00000
123 -4.2323 1.00000
124 -4.2253 1.00000
125 -4.2225 1.00000
126 -4.2189 1.00000
127 -4.2166 1.00000
128 -4.2127 1.00000
129 -4.1611 1.00000
130 -4.1381 1.00000
131 -4.1329 1.00000
132 -4.1182 1.00000
133 -4.0833 1.00000
134 -4.0752 1.00000
135 -4.0686 1.00000
136 -4.0668 1.00000
137 -4.0628 1.00000
138 -4.0610 1.00000
139 -4.0292 1.00000
140 -3.9276 1.00000
141 -3.9206 1.00000
142 -3.9154 1.00000
143 -3.9140 1.00000
144 -3.9115 1.00000
145 -3.9066 1.00000
146 -3.9016 1.00000
147 -3.9006 1.00000
148 -3.8865 1.00000
149 -3.7957 1.00000
150 -3.7940 1.00000
151 -3.6906 1.00000
152 -3.6863 1.00000
153 -3.6838 1.00000
154 -3.6813 1.00000
155 -3.6766 1.00000
156 -3.6615 1.00000
157 -3.6105 1.00000
158 -3.6033 1.00000
159 -3.5997 1.00000
160 -3.4841 1.00000
161 -3.4441 1.00000
162 -3.4368 1.00000
163 -3.4350 1.00000
164 -3.4338 1.00000
165 -3.4303 1.00000
166 -3.4243 1.00000
167 -3.3606 1.00000
168 -3.3434 1.00000
169 -3.3344 1.00000
170 -3.3330 1.00000
171 -3.3248 1.00000
172 -3.3185 1.00000
173 -3.3133 1.00000
174 -3.3127 1.00000
175 -3.2669 1.00000
176 -3.2656 1.00000
177 -3.2515 1.00000
178 -3.2479 1.00000
179 -3.2463 1.00000
180 -3.2422 1.00000
181 -3.2391 1.00000
182 -3.2378 1.00000
183 -3.2366 1.00000
184 -3.2356 1.00000
185 -3.2348 1.00000
186 -3.2334 1.00000
187 -3.2300 1.00000
188 -3.2296 1.00000
189 -3.2258 1.00000
190 -3.2223 1.00000
191 -3.2212 1.00000
192 -3.2192 1.00000
193 -3.2161 1.00000
194 -3.1988 1.00000
195 -3.1055 1.00000
196 -3.1027 1.00000
197 -3.0952 1.00000
198 -3.0941 1.00000
199 -3.0906 1.00000
200 -3.0879 1.00000
201 -3.0450 1.00000
202 -3.0439 1.00000
203 -3.0336 1.00000
204 -3.0259 1.00000
205 -3.0207 1.00000
206 -2.9984 1.00000
207 -2.9828 1.00000
208 -2.9498 1.00000
209 -2.9453 1.00000
210 -2.9437 1.00000
211 -2.9315 1.00000
212 -2.9163 1.00000
213 -2.9145 1.00000
214 -2.9116 1.00000
215 -2.8987 1.00000
216 -2.8774 1.00000
217 -2.8318 1.00000
218 -2.5410 1.00000
219 -2.5363 1.00000
220 -2.5311 1.00000
221 -2.5309 1.00000
222 -2.5268 1.00000
223 -2.5200 1.00000
224 -2.4578 1.00000
225 -2.4569 1.00000
226 -2.4535 1.00000
227 -2.4529 1.00000
228 -2.4523 1.00000
229 -2.4494 1.00000
230 -2.4102 1.00000
231 -2.4069 1.00000
232 -2.4017 1.00000
233 -2.3564 1.00000
234 -2.3463 1.00000
235 -2.3207 1.00000
236 -2.2673 1.00000
237 -2.2625 1.00000
238 -2.2555 1.00000
239 -2.2537 1.00000
240 -2.2520 1.00000
241 -2.2426 1.00000
242 -2.2381 1.00000
243 -2.1694 1.00000
244 -2.1652 1.00000
245 -2.1621 1.00000
246 -2.1591 1.00000
247 -2.1215 1.00000
248 -2.0620 1.00000
249 -1.8897 1.00000
250 -1.8839 1.00000
251 -1.8804 1.00000
252 -1.8597 1.00000
253 -1.8586 1.00000
254 -1.8569 1.00000
255 -1.8262 1.00000
256 -1.8111 1.00000
257 -1.8060 1.00000
258 -1.7932 1.00000
259 -1.7810 1.00000
260 -1.7774 1.00000
261 -1.7757 1.00000
262 -1.7733 1.00000
263 -1.7530 1.00000
264 -1.7490 1.00000
265 -1.7467 1.00000
266 -1.7450 1.00000
267 -1.7416 1.00000
268 -1.7387 1.00000
269 -1.5890 1.00000
270 -1.5836 1.00000
271 -1.5822 1.00000
272 -1.5683 1.00000
273 -1.5543 1.00000
274 -1.5524 1.00000
275 -1.5217 1.00000
276 -1.5161 1.00000
277 -1.5074 1.00000
278 -1.5036 1.00000
279 -1.4979 1.00000
280 -1.4763 1.00000
281 -1.4573 1.00000
282 -1.4542 1.00000
283 -1.4481 1.00000
284 -1.4446 1.00000
285 -1.4391 1.00000
286 -1.4274 1.00000
287 -1.4191 1.00000
288 -1.3023 1.00000
289 -1.3015 1.00000
290 -1.2879 1.00000
291 -1.2854 1.00000
292 -1.2816 1.00000
293 -1.2802 1.00000
294 -1.2701 1.00000
295 -1.1917 1.00000
296 -1.1880 1.00000
297 -1.1762 1.00000
298 -0.9958 1.00000
299 -0.9900 1.00000
300 -0.9656 1.00000
301 -0.7982 1.00000
302 -0.7901 1.00000
303 -0.7694 1.00000
304 -0.7649 1.00000
305 -0.7625 1.00000
306 -0.7596 1.00000
307 -0.7104 1.00000
308 -0.7073 1.00000
309 -0.6813 1.00000
310 -0.5720 1.00000
311 -0.5664 1.00000
312 -0.5626 1.00000
313 -0.5558 1.00000
314 -0.5543 1.00000
315 -0.4887 1.00000
316 -0.4561 1.00000
317 -0.4453 1.00000
318 -0.3886 1.00002
319 -0.3656 1.00030
320 -0.3637 1.00037
321 -0.3563 1.00075
322 -0.2586 0.93697
323 -0.2480 0.82796
324 -0.2053 0.17265
325 -0.2018 0.13124
326 -0.1879 0.01691
327 -0.1866 0.00984
328 -0.1855 0.00434
329 -0.1840 -0.00249
330 -0.1828 -0.00721
331 -0.1796 -0.01788
332 -0.1771 -0.02417
333 -0.1763 -0.02580
334 -0.1739 -0.02992
335 -0.1541 -0.02981
336 -0.1379 -0.01542
337 -0.1353 -0.01339
338 -0.1325 -0.01146
339 0.0162 -0.00000
340 0.0255 -0.00000
341 0.0328 -0.00000
342 0.0392 -0.00000
343 0.0438 -0.00000
344 0.0478 -0.00000
345 0.0505 -0.00000
346 0.0511 -0.00000
347 0.0661 -0.00000
348 0.0676 -0.00000
349 0.0721 -0.00000
350 0.0751 -0.00000
351 0.0776 -0.00000
352 0.0805 -0.00000
353 0.2119 -0.00000
354 0.3397 -0.00000
355 0.3438 -0.00000
356 0.3547 -0.00000
357 0.3771 -0.00000
358 0.3775 -0.00000
359 0.3808 -0.00000
360 0.4731 -0.00000
361 0.7121 -0.00000
362 0.7163 -0.00000
363 0.7662 -0.00000
364 1.5430 0.00000
365 1.8276 0.00000
366 1.8303 0.00000
367 1.8320 0.00000
368 1.8341 0.00000
369 1.8356 0.00000
370 1.8358 0.00000
371 2.1037 0.00000
372 2.1077 0.00000
373 2.1413 0.00000
374 2.1453 0.00000
375 2.1580 0.00000
376 2.1657 0.00000
377 2.1725 0.00000
378 2.1829 0.00000
379 2.3153 0.00000
380 2.3547 0.00000
381 2.3586 0.00000
382 2.3688 0.00000
383 2.3746 0.00000
384 2.3813 0.00000
385 2.4155 0.00000
386 2.5036 0.00000
387 2.5106 0.00000
388 2.5424 0.00000
389 2.8409 0.00000
390 2.8473 0.00000
391 2.8543 0.00000
392 3.4511 0.00000
393 3.4738 0.00000
394 3.4775 0.00000
395 3.4856 0.00000
396 3.5022 0.00000
397 3.5837 0.00000
398 4.1495 0.00000
399 4.2644 0.00000
400 4.3462 0.00000
401 4.4449 0.00000
402 4.4694 0.00000
403 4.5364 0.00000
404 4.7110 0.00000
405 5.0403 0.00000
406 5.2241 0.00000
407 5.2929 0.00000
408 5.3113 0.00000
409 5.3205 0.00000
410 5.3525 0.00000
411 5.3614 0.00000
412 5.3991 0.00000
413 5.4859 0.00000
414 5.5217 0.00000
415 5.6899 0.00000
416 5.7664 0.00000
417 5.8399 0.00000
418 5.8631 0.00000
419 5.8747 0.00000
420 5.9138 0.00000
421 5.9764 0.00000
422 6.0274 0.00000
423 6.1077 0.00000
424 6.2515 0.00000
425 6.3074 0.00000
426 6.3704 0.00000
427 6.3850 0.00000
428 6.4190 0.00000
429 6.4336 0.00000
430 6.5349 0.00000
431 6.6608 0.00000
432 6.7984 0.00000
433 6.8094 0.00000
434 6.8558 0.00000
435 6.8695 0.00000
436 7.0077 0.00000
437 7.0118 0.00000
438 7.0675 0.00000
439 7.1193 0.00000
440 7.1440 0.00000
441 7.1597 0.00000
442 7.1910 0.00000
443 7.2461 0.00000
444 7.2530 0.00000
445 7.3179 0.00000
446 7.3659 0.00000
447 7.4449 0.00000
448 7.4827 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1570 1.00000
2 -22.3313 1.00000
3 -21.4967 1.00000
4 -20.6283 1.00000
5 -10.3586 1.00000
6 -10.0291 1.00000
7 -9.6049 1.00000
8 -9.5697 1.00000
9 -8.9238 1.00000
10 -8.3172 1.00000
11 -8.3118 1.00000
12 -8.2405 1.00000
13 -7.6130 1.00000
14 -7.4371 1.00000
15 -7.4225 1.00000
16 -7.3746 1.00000
17 -7.2929 1.00000
18 -7.1145 1.00000
19 -7.0996 1.00000
20 -7.0881 1.00000
21 -7.0788 1.00000
22 -7.0665 1.00000
23 -6.9250 1.00000
24 -6.9062 1.00000
25 -6.8533 1.00000
26 -6.8237 1.00000
27 -6.7483 1.00000
28 -6.7442 1.00000
29 -6.7024 1.00000
30 -6.6836 1.00000
31 -6.6784 1.00000
32 -6.5735 1.00000
33 -6.5660 1.00000
34 -6.5349 1.00000
35 -6.4677 1.00000
36 -6.4641 1.00000
37 -6.4458 1.00000
38 -6.3670 1.00000
39 -6.3561 1.00000
40 -6.3464 1.00000
41 -6.3430 1.00000
42 -6.3224 1.00000
43 -6.3182 1.00000
44 -6.3025 1.00000
45 -6.2141 1.00000
46 -6.2059 1.00000
47 -6.1905 1.00000
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k-point 2 : 0.3333 0.0000 0.0000
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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) -37.64810
E6 (eV) : -19.8913
E8 (eV) : -17.7568
% 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 385222.34657384477.79433************ -192.19965 298.26422 132.77689
Hartree395406.49343394827.25677************ -73.92200 209.51278 173.68029
E(xc) -2990.98475 -2991.68680 -3010.65166 -0.48814 0.31945 -0.23987
Local ************************798666.78792 239.99932 -501.81047 -315.73170
n-local 310.03583 308.60991 246.50590 -0.32473 0.46323 -0.93531
augment 3336.05219 3337.41142 3449.89836 1.33257 -0.82617 0.53740
Kinetic 9853.97814 9860.64972 10171.75667 25.93683 -6.07085 10.58332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61861 -39.55717 -26.56400 -0.00024 -0.01959 -0.03343
-------------------------------------------------------------------------------------
Total -63.54965 -65.99357 3.14078 0.33396 -0.16740 0.63760
in kB -32.92234 -34.18843 1.62710 0.17301 -0.08672 0.33032
external pressure = -21.83 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.290E+00 -.961E+00 0.105E+04 -.291E+00 0.942E+00 -.105E+04 0.541E-02 0.989E-02 -.404E+00 -.555E-03 0.758E-03 -.297E-03
-.111E+01 -.163E+00 0.106E+04 0.113E+01 0.165E+00 -.106E+04 -.158E-01 -.955E-02 -.384E+00 0.357E-03 0.105E-02 -.176E-03
-.180E+01 -.141E+01 0.105E+04 0.179E+01 0.141E+01 -.105E+04 0.854E-02 -.112E-01 -.385E+00 0.115E-02 0.811E-03 -.803E-04
0.380E+01 -.112E+01 0.105E+04 -.380E+01 0.111E+01 -.105E+04 0.327E-02 0.507E-02 -.347E+00 -.931E-03 0.965E-03 0.293E-03
-.482E+00 0.222E+01 0.106E+04 0.450E+00 -.220E+01 -.105E+04 0.289E-01 -.214E-01 -.397E+00 0.343E-03 -.145E-02 -.238E-03
0.243E+01 0.371E+01 0.105E+04 -.244E+01 -.369E+01 -.105E+04 0.642E-02 -.250E-01 -.353E+00 -.131E-03 -.100E-02 0.457E-03
0.655E+00 0.178E+00 0.105E+04 -.640E+00 -.142E+00 -.105E+04 -.971E-02 -.348E-01 -.386E+00 0.576E-03 -.657E-03 -.435E-03
0.885E+00 0.950E+00 0.105E+04 -.799E+00 -.895E+00 -.105E+04 -.590E-01 -.455E-01 -.426E+00 -.280E-03 -.158E-03 -.308E-03
-.290E+01 -.345E+00 0.106E+04 0.289E+01 0.370E+00 -.106E+04 0.115E-01 -.318E-01 -.400E+00 0.935E-03 0.614E-03 0.637E-03
-.406E+00 -.352E+01 0.106E+04 0.409E+00 0.351E+01 -.106E+04 -.323E-02 0.136E-01 -.419E+00 0.455E-03 0.874E-03 0.216E-03
0.169E+00 -.164E+01 0.106E+04 -.193E+00 0.163E+01 -.106E+04 0.217E-01 0.400E-02 -.347E+00 -.358E-03 0.476E-03 0.121E-02
0.179E+01 -.250E+01 0.106E+04 -.179E+01 0.243E+01 -.106E+04 0.870E-02 0.440E-01 -.417E+00 -.105E-02 0.762E-03 0.132E-03
-.250E+01 0.155E+01 0.106E+04 0.249E+01 -.154E+01 -.106E+04 0.142E-01 -.112E-01 -.434E+00 0.268E-03 -.628E-03 -.923E-05
-.156E+00 0.172E+01 0.106E+04 0.151E+00 -.170E+01 -.105E+04 0.416E-02 -.238E-01 -.406E+00 -.606E-03 -.867E-03 -.185E-03
-.976E+00 0.325E+01 0.106E+04 0.899E+00 -.321E+01 -.106E+04 0.594E-01 -.318E-01 -.419E+00 0.139E-03 -.145E-02 0.688E-03
-.151E+00 -.798E+00 0.106E+04 0.167E+00 0.814E+00 -.105E+04 -.278E-02 -.171E-01 -.403E+00 -.311E-03 -.824E-04 -.318E-03
0.489E+00 0.128E+02 -.758E+03 -.704E+00 -.127E+02 0.758E+03 0.227E+00 -.115E+00 0.151E+00 -.804E-04 -.137E-03 0.904E-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 -.224E-03 0.178E-03 0.513E-03
0.163E+02 0.841E+01 -.786E+03 -.161E+02 -.826E+01 0.786E+03 -.260E+00 -.159E+00 0.968E-01 0.277E-03 0.231E-03 0.545E-03
0.690E+01 -.557E+01 -.779E+03 -.689E+01 0.557E+01 0.779E+03 -.242E-01 -.163E-02 0.451E+00 -.441E-07 0.824E-03 -.341E-03
-.274E+01 0.143E+02 -.774E+03 0.279E+01 -.142E+02 0.774E+03 -.485E-01 -.305E-01 0.533E+00 -.214E-03 -.685E-03 -.210E-03
-.690E+00 -.394E-01 -.787E+03 0.709E+00 0.423E-01 0.787E+03 -.149E-01 0.183E-02 0.474E+00 0.248E-03 0.488E-04 -.948E-03
0.403E+01 0.123E+02 -.777E+03 -.403E+01 -.123E+02 0.776E+03 -.393E-02 -.576E-02 0.448E+00 0.544E-03 -.492E-03 0.363E-04
0.482E+01 -.541E+01 -.780E+03 -.477E+01 0.540E+01 0.780E+03 -.460E-01 0.675E-02 0.529E+00 -.569E-03 0.923E-05 -.546E-03
-.105E+02 -.703E+01 -.778E+03 0.105E+02 0.702E+01 0.777E+03 0.781E-02 0.248E-02 0.465E+00 0.403E-03 0.785E-03 -.292E-03
-.135E+02 0.857E+01 -.755E+03 0.135E+02 -.864E+01 0.755E+03 -.150E-02 0.683E-01 0.538E+00 -.221E-03 -.282E-03 0.381E-03
-.735E+01 -.129E+02 -.750E+03 0.734E+01 0.129E+02 0.750E+03 0.211E-01 -.128E-01 0.423E+00 -.170E-03 0.126E-03 0.580E-03
-.246E+01 0.378E+01 -.777E+03 0.249E+01 -.382E+01 0.777E+03 -.297E-01 0.336E-01 0.535E+00 0.417E-04 0.150E-03 -.745E-04
-.506E+01 -.789E+01 -.783E+03 0.506E+01 0.787E+01 0.782E+03 -.818E-03 0.178E-01 0.464E+00 0.637E-03 -.263E-04 -.364E-03
0.251E+01 0.221E+01 -.782E+03 -.255E+01 -.218E+01 0.781E+03 0.400E-01 -.356E-01 0.526E+00 0.103E-03 -.228E-03 -.167E-04
0.871E+00 -.135E+02 -.773E+03 -.933E+00 0.135E+02 0.772E+03 0.627E-01 -.165E-01 0.545E+00 -.322E-03 -.760E-04 0.175E-04
-.387E+01 0.421E+01 -.790E+03 0.386E+01 -.421E+01 0.790E+03 0.117E-01 0.578E-02 0.387E+00 -.433E-03 -.432E-03 -.256E-03
-.401E+02 0.210E+02 -.243E+04 0.406E+02 -.210E+02 0.243E+04 -.533E+00 0.472E-01 0.107E+01 -.504E-03 -.149E-03 -.499E-03
0.417E+01 0.795E+02 -.256E+04 -.397E+01 -.798E+02 0.256E+04 -.199E+00 0.345E+00 0.982E+00 -.823E-04 0.149E-03 -.492E-03
0.591E+02 0.183E+02 -.244E+04 -.592E+02 -.184E+02 0.244E+04 0.764E-01 0.108E+00 0.208E+01 0.119E-03 -.440E-04 -.485E-03
-.321E+02 0.528E+02 -.260E+04 0.321E+02 -.528E+02 0.260E+04 -.375E-02 0.140E-01 0.689E+00 -.380E-03 -.179E-03 -.505E-03
0.107E+02 -.836E+02 -.253E+04 -.106E+02 0.840E+02 0.253E+04 -.191E+00 -.381E+00 0.819E+00 -.312E-03 -.281E-03 -.518E-03
0.490E+01 -.211E+02 -.263E+04 -.491E+01 0.211E+02 0.263E+04 0.121E-01 0.588E-02 0.929E+00 -.215E-03 -.206E-03 -.507E-03
0.426E+02 -.481E+02 -.259E+04 -.428E+02 0.484E+02 0.259E+04 0.138E+00 -.240E+00 0.744E+00 0.198E-03 -.831E-04 -.619E-03
0.134E+01 0.120E+02 -.263E+04 -.134E+01 -.120E+02 0.263E+04 -.243E-02 0.234E-01 0.945E+00 -.669E-04 0.827E-04 -.823E-03
0.329E+02 0.416E+02 -.260E+04 -.331E+02 -.419E+02 0.260E+04 0.196E+00 0.365E+00 0.121E+01 0.361E-03 0.181E-03 -.166E-03
0.369E+02 0.659E+01 -.260E+04 -.373E+02 -.657E+01 0.260E+04 0.380E+00 -.184E-01 0.106E+01 0.449E-03 0.901E-04 -.238E-03
-.600E+01 0.164E+02 -.263E+04 0.599E+01 -.164E+02 0.263E+04 0.121E-01 -.558E-03 0.971E+00 0.101E-03 -.107E-03 -.263E-03
-.529E+02 0.986E+01 -.258E+04 0.530E+02 -.985E+01 0.258E+04 -.438E-01 -.118E-01 0.819E+00 -.688E-04 0.392E-04 -.398E-03
-.546E+01 0.322E+01 -.263E+04 0.545E+01 -.329E+01 0.263E+04 0.124E-02 0.689E-01 0.985E+00 0.247E-03 0.241E-03 -.673E-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 -.108E-03 0.238E-04 -.618E-03
-.707E+00 -.311E+02 -.262E+04 0.738E+00 0.310E+02 0.262E+04 -.301E-01 0.318E-01 0.961E+00 0.346E-04 0.187E-04 -.414E-03
-.102E+02 -.205E+02 -.262E+04 0.102E+02 0.205E+02 0.262E+04 0.376E-01 0.125E-02 0.976E+00 0.217E-03 0.231E-03 -.790E-03
-.477E+02 0.910E+02 -.278E+03 0.518E+02 -.982E+02 0.277E+03 -.399E+01 0.725E+01 0.832E+00 -.101E-04 -.661E-04 -.294E-04
-.488E+02 -.668E+02 -.253E+03 0.529E+02 0.727E+02 0.249E+03 -.391E+01 -.582E+01 0.408E+01 -.146E-04 0.112E-06 -.752E-04
-.343E+02 0.497E-01 -.316E+03 0.411E+02 0.389E+00 0.318E+03 -.687E+01 -.452E+00 -.189E+01 -.573E-04 -.285E-04 -.636E-04
0.558E+02 -.771E+02 -.326E+03 -.597E+02 0.843E+02 0.328E+03 0.381E+01 -.716E+01 -.170E+01 -.394E-04 -.108E-04 -.243E-04
0.129E+01 0.252E+02 -.170E+04 -.331E+02 -.185E+02 0.172E+04 0.314E+02 -.674E+01 -.213E+02 -.163E-03 -.147E-03 -.340E-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 -.235E-03 -.155E-03 -.450E-03
-.320E+03 0.273E+02 -.142E+04 0.371E+03 -.284E+02 0.141E+04 -.492E+02 0.127E+01 0.112E+02 0.298E-03 -.157E-03 0.760E-03
0.135E+03 -.240E+03 -.141E+04 -.157E+03 0.280E+03 0.142E+04 0.218E+02 -.409E+02 -.155E+02 -.161E-03 0.250E-03 0.880E-03
0.104E+03 0.180E+03 -.145E+04 -.108E+03 -.188E+03 0.146E+04 0.290E+01 0.810E+01 -.101E+01 -.839E-05 -.222E-03 0.751E-03
-----------------------------------------------------------------------------------------------
-.120E+02 0.692E+01 0.206E+02 -.185E-12 -.853E-13 -.568E-11 0.120E+02 -.692E+01 -.206E+02 -.377E-03 -.529E-03 -.616E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08719 6.40184 29.03891 -0.005896 0.006025 -0.058093
9.70168 8.80153 29.03878 -0.000820 -0.003986 -0.061681
8.31623 6.40181 29.03915 0.004723 0.007302 -0.057769
6.92991 8.80199 29.03699 -0.003029 0.004114 -0.080743
12.47272 4.00070 29.03912 0.001525 0.000661 -0.039936
11.08608 1.60009 29.03670 -0.000707 0.005649 -0.071255
9.70161 4.00087 29.03707 0.000179 -0.003479 -0.076521
2.77173 1.60052 29.03897 -0.001920 0.006945 -0.046023
15.24507 8.80330 29.03733 -0.002245 0.003741 -0.069685
13.85907 6.40251 29.03924 -0.003210 -0.000362 -0.039517
12.47354 8.80207 29.03716 0.001460 0.003714 -0.072103
5.54427 6.40232 29.03951 -0.000901 0.002782 -0.043938
8.31709 1.60011 29.03688 0.001774 0.002214 -0.072964
6.93081 4.00091 29.03938 -0.001244 0.002336 -0.046949
5.54486 1.60019 29.03919 -0.003567 0.001936 -0.042808
4.15817 4.00115 29.03768 -0.005387 0.001400 -0.048675
12.47311 7.19969 2.27372 0.004447 -0.008896 -0.015386
11.08861 4.80154 2.27319 0.007770 -0.006458 -0.020123
9.70190 7.20084 2.27694 0.003347 -0.004254 0.004545
2.77547 4.79813 2.28136 0.007104 -0.007647 0.023006
11.08640 9.60142 2.27331 -0.002092 -0.003113 -0.018131
4.15690 2.40370 2.28001 -0.001211 -0.000325 0.017081
2.77368 0.00037 2.27254 0.005740 0.000878 -0.025165
1.39232 2.40346 2.27730 0.025987 0.009598 -0.000050
8.31624 4.80192 2.27277 0.000906 -0.006398 -0.023236
6.93091 7.20110 2.27322 0.000025 -0.003480 -0.014200
5.54059 4.79880 2.27882 -0.002882 -0.007168 0.003956
4.15812 7.19607 2.27539 0.000611 -0.022952 -0.009492
9.70313 2.39879 2.27319 0.008507 0.001760 -0.016740
8.31691 0.00093 2.27325 -0.001214 -0.003388 -0.022431
6.92567 2.40228 2.27485 -0.017658 0.005901 -0.015166
11.08752 0.00116 2.27244 0.012330 -0.000520 -0.030096
5.53499 3.19851 4.53706 0.010518 -0.002429 0.073416
4.16060 5.58865 4.54346 0.004942 0.011607 0.079146
2.78530 3.20195 4.55081 -0.008724 -0.008111 0.077127
12.47419 5.59681 4.52573 -0.005798 0.001519 0.072694
6.93614 0.79682 4.51917 0.002638 0.001405 0.055350
11.09232 7.99669 4.52296 0.004223 0.004569 0.054828
4.15973 0.79168 4.52320 -0.000629 -0.004064 0.069290
13.86467 7.99727 4.51838 0.002141 0.003335 0.052944
9.70336 5.59293 4.52644 -0.002222 -0.006622 0.056979
8.32193 3.18954 4.51345 -0.005478 0.001147 0.053698
6.93435 5.59965 4.52008 0.006437 0.001096 0.064498
11.09240 3.19319 4.51899 -0.004967 -0.002015 0.059598
8.31592 7.99640 4.52446 -0.007130 0.001820 0.054487
1.38636 0.79763 4.51819 -0.001670 -0.002947 0.055678
5.54252 7.99997 4.51631 -0.000197 0.000863 0.049812
9.70437 0.79495 4.52927 0.001860 0.000710 0.046339
6.95774 3.98671 6.78318 -0.007436 -0.010143 -0.058584
5.55698 1.56598 6.81244 -0.002599 0.003000 0.011099
4.16101 3.98116 6.87558 -0.013852 0.003246 -0.008836
8.32374 1.58508 6.83245 -0.001798 -0.002218 0.007202
5.55943 6.40749 6.81163 -0.010592 -0.002992 0.012738
15.24925 8.79148 6.82519 0.001062 0.002157 0.002110
13.85242 6.40408 6.81875 0.004057 -0.003479 0.009144
12.47930 8.78774 6.82221 -0.001683 0.001496 0.001944
2.76741 1.56726 6.81469 0.003264 0.007268 0.014621
12.45638 3.99079 6.81843 0.004489 -0.001632 0.007771
11.08961 1.58726 6.82490 -0.002938 -0.000853 0.007654
9.70895 3.98826 6.82716 0.003273 0.002793 0.005521
9.70572 8.78251 6.82338 -0.004248 0.000498 0.000251
8.32378 6.39070 6.83699 0.000521 0.002180 0.013778
6.93368 8.78813 6.82156 0.000643 -0.001701 -0.000347
11.08764 6.39080 6.82593 -0.001301 -0.001172 0.000007
7.22144 3.37823 9.61191 0.182820 0.011993 -0.223472
7.22681 4.90712 9.21819 0.235872 0.073959 -0.288795
5.17042 4.13863 9.38620 -0.006845 -0.012266 -0.146659
3.78006 4.90027 9.32440 -0.080049 0.027623 0.018526
6.73714 4.22037 9.72044 -0.436965 -0.104913 -0.178352
4.20540 4.04462 9.12019 -0.272782 -0.019778 0.013461
8.46617 4.49297 11.74543 0.957735 0.119121 0.103107
6.44628 5.74607 12.50155 0.314901 -0.496193 -0.401882
7.06454 4.49527 12.06115 -0.893942 0.415592 1.192399
-----------------------------------------------------------------------------------
total drift: -0.000232 0.000330 0.002025
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4109963982 eV
energy without entropy= -455.4127549275 energy(sigma->0) = -455.41158257
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.839
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 0.275 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 7.209 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 1.158 0.619 0.352 2.129
66 1.149 0.633 0.349 2.130
67 1.139 0.737 0.339 2.215
68 1.170 0.625 0.350 2.145
69 0.147 0.645 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.627 0.000 0.781
72 0.155 0.621 0.000 0.776
73 0.523 0.695 0.113 1.330
--------------------------------------------------
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): 6250.537
User time (sec): 5019.675
System time (sec): 1230.862
Elapsed time (sec): 6256.160
Maximum memory used (kb): 220644.
Average memory used (kb): N/A
Minor page faults: 432738
Major page faults: 6
Voluntary context switches: 3576