iterations/neb3_max1_image03_iter22_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.15 04:15:59
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.81
2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80
19 2.81
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 2 2.77 3 2.77 32 2.80 23 2.81
26 2.81
5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.80 24 2.81
20 2.82
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 2.80 32 2.80
24 2.82
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 2.80 18 2.81
29 2.81
8 0.167 0.167 0.999- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.80 24 2.80
22 2.81
9 0.917 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80
28 2.81
10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.82
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 2.81 30 2.81
17 2.81
12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80
27 2.81
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 2.80 29 2.81
31 2.81
14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80
27 2.81
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80
22 2.81
16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.81 22 2.81
20 2.81
17 0.750 0.750 0.078- 38 2.75 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.81
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 2.78 5 2.80 1 2.80 7 2.81
19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.81 3 2.81 2 2.81
20 0.001 0.500 0.079- 36 2.75 34 2.76 22 2.76 27 2.76 24 2.76 35 2.77 28 2.77 18 2.78
17 2.78 16 2.81 5 2.82 10 2.82
21 0.500 1.000 0.078- 39 2.75 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78
22 2.78 2 2.80 15 2.80 11 2.81
22 0.250 0.251 0.079- 33 2.75 39 2.76 20 2.76 24 2.76 35 2.76 27 2.76 31 2.77 23 2.77
21 2.78 16 2.81 8 2.81 15 2.81
23 0.250 0.000 0.078- 46 2.75 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.80 8 2.80 4 2.81
24 0.001 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.77 29 2.78
32 2.78 8 2.80 5 2.81 6 2.82
25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 3 2.80 14 2.80 7 2.80
26 0.250 0.750 0.078- 47 2.75 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 2.80 12 2.80 4 2.81
27 0.250 0.500 0.079- 43 2.75 34 2.76 33 2.76 20 2.76 22 2.76 28 2.76 31 2.77 26 2.78
25 2.78 16 2.81 14 2.81 12 2.81
28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.77 17 2.77 34 2.77 26 2.77 30 2.78
32 2.78 12 2.80 10 2.80 9 2.81
29 0.750 0.250 0.078- 42 2.75 44 2.75 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.80 13 2.81 7 2.81
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.81
31 0.499 0.250 0.079- 42 2.75 37 2.76 33 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 1.000 0.000 0.078- 46 2.75 47 2.75 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 9 2.80 4 2.80
33 0.333 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 31 2.77 49 2.77 39 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 20 2.76 27 2.76 28 2.77 36 2.77 43 2.77 40 2.78
47 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 2.76 20 2.77 36 2.77 39 2.77 24 2.77 44 2.78
46 2.78 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.75 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 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.75 19 2.75 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 2.75 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 38 2.77 37 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 37 2.76 48 2.76 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.75 27 2.75 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 2.81
44 0.834 0.333 0.156- 24 2.75 29 2.75 18 2.76 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.334 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.75 32 2.75 23 2.75 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.75 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.76 47 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.79 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.60 60 2.75 52 2.76 42 2.76 62 2.76 33 2.77 43 2.78 53 2.79
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 0.236- 68 2.65 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 2.79
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 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 40 2.80
51 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 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 2.77 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 2.77 52 2.77 58 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.76 63 2.77 60 2.77 41 2.81 43 2.81
45 2.81
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.477 0.351 0.331- 69 0.99 66 1.61 67 2.21
66 0.397 0.513 0.316- 69 1.02 65 1.61 67 2.23 49 2.60
67 0.251 0.431 0.323- 70 1.01 69 1.56 68 1.58 65 2.21 66 2.23 51 2.71
68 0.086 0.511 0.321- 70 0.97 67 1.58 51 2.65
69 0.385 0.439 0.333- 65 0.99 66 1.02 67 1.56
70 0.168 0.421 0.314- 68 0.97 67 1.01
71 0.529 0.470 0.405-
72 0.285 0.597 0.429-
73 0.403 0.467 0.419-
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)
0.666588890 0.666773470 0.999257680
0.416707540 0.916649500 0.999250450
0.416709820 0.666770020 0.999267220
0.166655670 0.916735830 0.999146120
0.916615440 0.416646100 0.999280020
0.916517920 0.166614230 0.999137010
0.666687420 0.416669710 0.999152350
0.166600550 0.166685320 0.999270620
0.916544190 0.916951320 0.999167550
0.916561480 0.666875980 0.999280030
0.666677050 0.916746560 0.999159360
0.166632580 0.666848370 0.999289140
0.666910270 0.166611390 0.999143670
0.416810380 0.416680440 0.999284770
0.416824310 0.166623830 0.999279100
0.166659430 0.416718850 0.999198200
0.750130830 0.749722280 0.078494150
0.750145300 0.500098500 0.078466460
0.500109630 0.749917170 0.078674120
0.000737110 0.499519230 0.078931360
0.499890850 0.999948150 0.078474000
0.249566730 0.250536300 0.078857080
0.250214430 0.000033130 0.078429750
0.000652840 0.250495040 0.078703640
0.500021330 0.500167120 0.078435400
0.250190970 0.749974230 0.078459240
0.249698760 0.499638600 0.078778750
0.000459900 0.749121130 0.078581930
0.750406460 0.249700470 0.078460920
0.750130460 0.000132470 0.078465520
0.499266630 0.250283370 0.078555420
0.999950370 0.000175840 0.078417630
0.332660140 0.333132350 0.156214830
0.084231680 0.582054950 0.156443040
0.084466800 0.333484280 0.156700020
0.833677910 0.582881020 0.155854130
0.584081960 0.083011330 0.155628760
0.584055040 0.832876220 0.155745850
0.333933200 0.082486710 0.155771230
0.834075640 0.832910230 0.155599880
0.583967900 0.582453460 0.155861370
0.584477000 0.332181180 0.155433060
0.333833710 0.583159190 0.155658200
0.834195820 0.332555830 0.155627050
0.333593500 0.832847890 0.155796750
0.083480690 0.083086900 0.155591880
0.083289890 0.833185990 0.155529740
0.833882230 0.082809420 0.155962000
0.419871640 0.415255570 0.233470120
0.419573360 0.163185890 0.234488950
0.168025420 0.414613910 0.236479230
0.668190440 0.165115590 0.235158170
0.167792110 0.667221510 0.234464040
0.917588870 0.915664490 0.234892720
0.915985010 0.666923320 0.234686890
0.667932600 0.915240270 0.234789440
0.167974260 0.163305520 0.234565700
0.915755670 0.415626840 0.234680290
0.917546830 0.165291090 0.234893380
0.667953740 0.415386640 0.234966880
0.418031740 0.914700340 0.234832160
0.417951020 0.665543890 0.235327940
0.167746600 0.915269000 0.234764380
0.667241760 0.665591770 0.234919050
0.476832990 0.351111620 0.330669740
0.396931870 0.513375220 0.316445640
0.250564930 0.431329980 0.322974090
0.085800280 0.510608420 0.321004340
0.385316310 0.438523140 0.332772610
0.167672870 0.421359580 0.313967190
0.529303230 0.470236710 0.404513550
0.285384030 0.597087850 0.428917960
0.403018010 0.466570320 0.418970440
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)
0.66658889 0.66677347 0.99925768
0.41670754 0.91664950 0.99925045
0.41670982 0.66677002 0.99926722
0.16665567 0.91673583 0.99914612
0.91661544 0.41664610 0.99928002
0.91651792 0.16661423 0.99913701
0.66668742 0.41666971 0.99915235
0.16660055 0.16668532 0.99927062
0.91654419 0.91695132 0.99916755
0.91656148 0.66687598 0.99928003
0.66667705 0.91674656 0.99915936
0.16663258 0.66684837 0.99928914
0.66691027 0.16661139 0.99914367
0.41681038 0.41668044 0.99928477
0.41682431 0.16662383 0.99927910
0.16665943 0.41671885 0.99919820
0.75013083 0.74972228 0.07849415
0.75014530 0.50009850 0.07846646
0.50010963 0.74991717 0.07867412
0.00073711 0.49951923 0.07893136
0.49989085 0.99994815 0.07847400
0.24956673 0.25053630 0.07885708
0.25021443 0.00003313 0.07842975
0.00065284 0.25049504 0.07870364
0.50002133 0.50016712 0.07843540
0.25019097 0.74997423 0.07845924
0.24969876 0.49963860 0.07877875
0.00045990 0.74912113 0.07858193
0.75040646 0.24970047 0.07846092
0.75013046 0.00013247 0.07846552
0.49926663 0.25028337 0.07855542
0.99995037 0.00017584 0.07841763
0.33266014 0.33313235 0.15621483
0.08423168 0.58205495 0.15644304
0.08446680 0.33348428 0.15670002
0.83367791 0.58288102 0.15585413
0.58408196 0.08301133 0.15562876
0.58405504 0.83287622 0.15574585
0.33393320 0.08248671 0.15577123
0.83407564 0.83291023 0.15559988
0.58396790 0.58245346 0.15586137
0.58447700 0.33218118 0.15543306
0.33383371 0.58315919 0.15565820
0.83419582 0.33255583 0.15562705
0.33359350 0.83284789 0.15579675
0.08348069 0.08308690 0.15559188
0.08328989 0.83318599 0.15552974
0.83388223 0.08280942 0.15596200
0.41987164 0.41525557 0.23347012
0.41957336 0.16318589 0.23448895
0.16802542 0.41461391 0.23647923
0.66819044 0.16511559 0.23515817
0.16779211 0.66722151 0.23446404
0.91758887 0.91566449 0.23489272
0.91598501 0.66692332 0.23468689
0.66793260 0.91524027 0.23478944
0.16797426 0.16330552 0.23456570
0.91575567 0.41562684 0.23468029
0.91754683 0.16529109 0.23489338
0.66795374 0.41538664 0.23496688
0.41803174 0.91470034 0.23483216
0.41795102 0.66554389 0.23532794
0.16774660 0.91526900 0.23476438
0.66724176 0.66559177 0.23491905
0.47683299 0.35111162 0.33066974
0.39693187 0.51337522 0.31644564
0.25056493 0.43132998 0.32297409
0.08580028 0.51060842 0.32100434
0.38531631 0.43852314 0.33277261
0.16767287 0.42135958 0.31396719
0.52930323 0.47023671 0.40451355
0.28538403 0.59708785 0.42891796
0.40301801 0.46657032 0.41897044
position of ions in cartesian coordinates (Angst):
11.08662975 6.40205018 29.03084383
9.70139549 8.80124414 29.03063378
8.31622637 6.40201705 29.03112098
6.92957398 8.80207304 29.02760274
12.47208054 4.00044297 29.03149286
11.08496017 1.59975270 29.02733807
9.70128445 4.00066966 29.02778373
2.77109537 1.60043528 29.03121976
15.24470757 8.80414207 29.02822533
13.85861911 6.40303443 29.03149315
12.47332050 8.80217606 29.02798739
5.54407935 6.40276933 29.03175781
8.31756938 1.59972543 29.02753156
6.93098218 4.00077268 29.03163085
5.54496031 1.59984488 29.03146613
4.15779654 4.00114148 29.02911579
12.47267346 7.19848625 2.28044423
11.08905695 4.80171428 2.27963977
9.70179379 7.20035749 2.28567279
2.77723214 4.79615239 2.29314623
11.08540243 9.60103921 2.27985882
4.15575683 2.40553357 2.29098822
2.77428602 0.00031810 2.27857325
1.39584470 2.40513741 2.28653042
8.31633790 4.80237313 2.27873740
6.93128691 7.20090536 2.27943001
5.53810678 4.79729853 2.28871255
4.15781439 7.19271428 2.28299445
9.70388344 2.39750831 2.27947882
8.31735573 0.00127192 2.27961246
6.92275254 2.40310505 2.28222427
11.08732451 0.00168833 2.27822114
5.53487223 3.19858260 4.53841729
4.16046072 5.58862217 4.54504734
2.78512840 3.20196167 4.55251323
12.47407540 5.59655371 4.52793809
6.93582743 0.79703636 4.52139054
11.09236750 7.99689188 4.52479229
4.15954494 0.79199920 4.52552964
13.86450942 7.99721843 4.52055151
9.70319534 5.59244848 4.52814843
8.32146781 3.18944991 4.51570499
6.93389477 5.59922457 4.52224585
11.09215224 3.19304712 4.52134087
8.31536841 7.99661987 4.52627106
1.38613014 0.79776195 4.52031909
5.54215156 7.99986615 4.51851378
9.70421877 0.79509771 4.53107197
6.95702337 3.98709174 6.78286965
5.55638070 1.56683537 6.81246912
4.16127251 3.98093082 6.87029155
8.32347060 1.58536345 6.83191157
5.55900342 6.40635205 6.81174542
15.24915635 8.79178653 6.82419961
13.85249028 6.40348897 6.81821975
12.47889061 8.78771336 6.82119908
2.76758981 1.56798400 6.81469889
12.45689813 3.99065650 6.81802801
11.08903283 1.58704852 6.82421878
9.70821138 3.98835021 6.82635414
9.70527169 8.78252920 6.82244020
8.32319044 6.39024432 6.83684380
6.93353772 8.78798921 6.82047102
11.08731736 6.39070404 6.82496456
7.23296938 3.37121123 9.60675286
7.24661381 4.92919120 9.19350848
5.16904450 4.14143078 9.38317569
3.78179137 4.90262566 9.32594970
6.70289449 4.21049618 9.66784631
4.19475810 4.04569962 9.12150353
8.47506567 4.51499519 11.75209351
6.47395084 5.73296111 12.46110043
7.05462961 4.47979221 12.17210100
--------------------------------------------------------------------------------------------------------
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 4763 (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) : 0.4214965E+04 (-0.2538023E+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 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14400.954101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000065 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211619
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399817.19693747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56662559
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00275347
eigenvalues EBANDS = 2458.74505919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4214.96482140 eV
energy without entropy = 4214.96206793 energy(sigma->0) = 4214.96390358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4320515E+04 (-0.3924877E+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 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14400.954101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000065 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211619
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399817.19693747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56662559
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00231237
eigenvalues EBANDS = -1861.76513635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.55043997 eV
energy without entropy = -105.54812760 energy(sigma->0) = -105.54966918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3217506E+03 (-0.3007940E+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 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14400.954101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000065 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211619
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399817.19693747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56662559
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01358549
eigenvalues EBANDS = -2183.53168280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.30108857 eV
energy without entropy = -427.31467406 energy(sigma->0) = -427.30561707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8511041E+01 (-0.8414735E+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 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14400.954101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000065 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211619
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399817.19693747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56662559
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01522703
eigenvalues EBANDS = -2192.04436535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.81212958 eV
energy without entropy = -435.82735661 energy(sigma->0) = -435.81720525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2792568E+00 (-0.2786216E+00)
number of electron 674.0000013 magnetization 69.8796838
augmentation part 188.3647178 magnetization 53.6129322
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14400.954101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10010E+02 rms(broyden)= 0.10009E+02
rms(prec ) = 0.10084E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211619
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399817.19693747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56662559
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01516075
eigenvalues EBANDS = -2192.32355589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.09138640 eV
energy without entropy = -436.10654715 energy(sigma->0) = -436.09643998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4966656E+02 (-0.1100488E+02)
number of electron 674.0000014 magnetization 66.9859636
augmentation part 199.2919644 magnetization 49.3655970
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.698325 electrons x Angstroem
Tr[quadrupol] -14386.333905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014267 eV
added-field ion interaction 10.559018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71249E+01 rms(broyden)= 0.71243E+01
rms(prec ) = 0.75032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9460
0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.19693227
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -398959.48189258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.69967243
PAW double counting = 52113.86055138 -50405.88070932
entropy T*S EENTRO = 0.00332929
eigenvalues EBANDS = -2926.16598748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.42482328 eV
energy without entropy = -386.42815257 energy(sigma->0) = -386.42593304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.2899363E+03 (-0.3026506E+02)
number of electron 674.0000013 magnetization 65.2965166
augmentation part 184.9085597 magnetization 45.0211185
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.291964 electrons x Angstroem
Tr[quadrupol] -14409.191345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.819299 eV
added-field ion interaction -111.595673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12936E+02 rms(broyden)= 0.12935E+02
rms(prec ) = 0.16901E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
1.1524 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1241.23720959
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399881.94414222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.17830208
PAW double counting = 56455.41364254 -54783.95665600
entropy T*S EENTRO = 0.00734678
eigenvalues EBANDS = -2123.64015291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -676.36116942 eV
energy without entropy = -676.36851620 energy(sigma->0) = -676.36361834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) : 0.1571773E+03 (-0.1189953E+02)
number of electron 674.0000014 magnetization 62.6986682
augmentation part 196.6669455 magnetization 49.9797318
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.394848 electrons x Angstroem
Tr[quadrupol] -14408.582671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.337170 eV
added-field ion interaction 122.234675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93424E+01 rms(broyden)= 0.93421E+01
rms(prec ) = 0.11088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6782
1.5038 0.3732 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1475.54968628
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399526.95852808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.65762374
PAW double counting = 58646.96425438 -57002.00102429
entropy T*S EENTRO = -0.00498382
eigenvalues EBANDS = -2529.73419702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.18388808 eV
energy without entropy = -519.17890425 energy(sigma->0) = -519.18222680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.1271918E+03 (-0.6812722E+01)
number of electron 674.0000014 magnetization 60.4805820
augmentation part 202.2918822 magnetization 47.9508040
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.658021 electrons x Angstroem
Tr[quadrupol] -14384.705290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012667 eV
added-field ion interaction 19.766080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45458E+01 rms(broyden)= 0.45456E+01
rms(prec ) = 0.55003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
1.8161 0.5720 0.4147 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.40559326
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -398887.94619916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.27226120
PAW double counting = 61296.18093428 -59679.83663703
entropy T*S EENTRO = -0.00618452
eigenvalues EBANDS = -2914.40511782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.99206904 eV
energy without entropy = -391.98588452 energy(sigma->0) = -391.99000754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.2144801E+01 (-0.3891603E+01)
number of electron 674.0000014 magnetization 58.8648896
augmentation part 200.8097435 magnetization 44.2048417
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.173725 electrons x Angstroem
Tr[quadrupol] -14394.919968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040303 eV
added-field ion interaction -42.261055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43377E+01 rms(broyden)= 0.43371E+01
rms(prec ) = 0.59038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
1.9851 0.6897 0.1340 0.3496 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.35082289
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399220.49172866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.47055974
PAW double counting = 61705.16757420 -60081.72211900
entropy T*S EENTRO = -0.00938784
eigenvalues EBANDS = -2526.95627037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.84726831 eV
energy without entropy = -389.83788047 energy(sigma->0) = -389.84413903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) :-0.8309212E+01 (-0.2167665E+01)
number of electron 674.0000015 magnetization 56.8951206
augmentation part 200.3960998 magnetization 41.9588824
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.903769 electrons x Angstroem
Tr[quadrupol] -14404.779986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023896 eV
added-field ion interaction 35.237575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49871E+01 rms(broyden)= 0.49866E+01
rms(prec ) = 0.67671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
2.2859 0.7956 0.4065 0.4065 0.1434 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.86585965
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399403.70977194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52485131
PAW double counting = 62152.26313861 -60530.05897978
entropy T*S EENTRO = 0.01099673
eigenvalues EBANDS = -2430.39585550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.15648020 eV
energy without entropy = -398.16747693 energy(sigma->0) = -398.16014578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9921
total energy-change (2. order) : 0.1954817E+02 (-0.7603513E+00)
number of electron 674.0000014 magnetization 56.2555738
augmentation part 200.5988690 magnetization 41.9801609
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.095518 electrons x Angstroem
Tr[quadrupol] -14398.186785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035111 eV
added-field ion interaction 36.176536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30195E+01 rms(broyden)= 0.30194E+01
rms(prec ) = 0.37003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6413
2.0171 0.7371 0.7371 0.3278 0.3278 0.1387 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.79360558
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399293.59619267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.28092750
PAW double counting = 62948.80198415 -61335.81297894
entropy T*S EENTRO = 0.00865957
eigenvalues EBANDS = -2511.42759849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.60831257 eV
energy without entropy = -378.61697214 energy(sigma->0) = -378.61119910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9967
total energy-change (2. order) : 0.2892750E+01 (-0.2356393E+00)
number of electron 674.0000014 magnetization 55.6376168
augmentation part 200.9395968 magnetization 39.8284180
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.010696 electrons x Angstroem
Tr[quadrupol] -14396.158826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029885 eV
added-field ion interaction 24.328869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23011E+01 rms(broyden)= 0.23011E+01
rms(prec ) = 0.29774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
2.0085 0.6779 0.6779 0.3526 0.3526 0.3373 0.1407 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.95116492
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399250.90353579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51479232
PAW double counting = 62355.66563405 -60736.92055821
entropy T*S EENTRO = -0.00173775
eigenvalues EBANDS = -2545.36460290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.71556263 eV
energy without entropy = -375.71382488 energy(sigma->0) = -375.71498338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.3456286E+00 (-0.1355282E+00)
number of electron 674.0000014 magnetization 54.4086891
augmentation part 200.9760009 magnetization 38.7202965
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.872870 electrons x Angstroem
Tr[quadrupol] -14394.368310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022290 eV
added-field ion interaction 23.615535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14771E+01 rms(broyden)= 0.14771E+01
rms(prec ) = 0.17509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5759
2.0491 0.6368 0.6368 0.5400 0.3685 0.3685 0.1397 0.1931 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.24542641
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399214.96927947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.48784679
PAW double counting = 62262.25308967 -60642.33998576
entropy T*S EENTRO = -0.01130194
eigenvalues EBANDS = -2579.37901041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.36993399 eV
energy without entropy = -375.35863204 energy(sigma->0) = -375.36616667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10468
total energy-change (2. order) :-0.3201611E+01 (-0.1138792E+00)
number of electron 674.0000014 magnetization 52.3483565
augmentation part 201.0142438 magnetization 36.3279291
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.719567 electrons x Angstroem
Tr[quadrupol] -14392.478823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015148 eV
added-field ion interaction 21.614837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11974E+01 rms(broyden)= 0.11973E+01
rms(prec ) = 0.13223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6062
2.0433 0.6965 0.6965 0.6948 0.6948 0.3480 0.3480 0.1398 0.1882 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.25187046
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399182.12160605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30828383
PAW double counting = 62378.78449312 -60760.02589548
entropy T*S EENTRO = -0.00575628
eigenvalues EBANDS = -2609.10621511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.57154479 eV
energy without entropy = -378.56578850 energy(sigma->0) = -378.56962603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10741
total energy-change (2. order) :-0.5621658E+01 (-0.1202321E+00)
number of electron 674.0000014 magnetization 50.3316332
augmentation part 200.7784651 magnetization 35.3600040
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.608876 electrons x Angstroem
Tr[quadrupol] -14393.072685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010846 eV
added-field ion interaction 16.473156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16779E+01 rms(broyden)= 0.16778E+01
rms(prec ) = 0.20886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
1.7790 1.1115 0.9084 0.7354 0.7354 0.3402 0.3402 0.3427 0.1399 0.1842
0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.11449122
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399221.42949469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.59402690
PAW double counting = 62432.64305089 -60813.96066739
entropy T*S EENTRO = -0.01897681
eigenvalues EBANDS = -2567.47891386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.19320301 eV
energy without entropy = -384.17422620 energy(sigma->0) = -384.18687741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10667
total energy-change (2. order) :-0.2449541E+01 (-0.9890663E-01)
number of electron 674.0000014 magnetization 48.3435832
augmentation part 200.4448329 magnetization 32.9915405
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.384697 electrons x Angstroem
Tr[quadrupol] -14395.482338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004330 eV
added-field ion interaction 12.703580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14928E+01 rms(broyden)= 0.14928E+01
rms(prec ) = 0.19508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6415
1.6917 1.6917 0.7203 0.7203 0.7871 0.6320 0.3436 0.3436 0.1398 0.2464
0.1895 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.35143115
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399299.67904688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44690026
PAW double counting = 62290.68191465 -60669.73224662
entropy T*S EENTRO = -0.00698958
eigenvalues EBANDS = -2489.04798800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.64274430 eV
energy without entropy = -386.63575471 energy(sigma->0) = -386.64041443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.2304008E+01 (-0.8366439E-01)
number of electron 674.0000014 magnetization 45.0071835
augmentation part 200.2287128 magnetization 29.8033156
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.278600 electrons x Angstroem
Tr[quadrupol] -14397.883220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002271 eV
added-field ion interaction 7.537540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11430E+01 rms(broyden)= 0.11430E+01
rms(prec ) = 0.14659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
1.9407 1.9407 1.0073 0.7087 0.7087 0.6827 0.3478 0.3478 0.3198 0.1398
0.2373 0.1925 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.18745030
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399362.11939890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.43183996
PAW double counting = 62275.93187097 -60654.45788957
entropy T*S EENTRO = -0.01195246
eigenvalues EBANDS = -2422.25195349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94675246 eV
energy without entropy = -388.93480000 energy(sigma->0) = -388.94276831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11531
total energy-change (2. order) :-0.4475219E+01 (-0.1445035E+00)
number of electron 674.0000014 magnetization 42.0999471
augmentation part 200.1726013 magnetization 27.9054965
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.186805 electrons x Angstroem
Tr[quadrupol] -14400.423284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001021 eV
added-field ion interaction 5.054005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70203E+00 rms(broyden)= 0.70199E+00
rms(prec ) = 0.81772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
2.1189 2.1189 1.1077 0.7227 0.7227 0.6878 0.4736 0.3501 0.3501 0.3395
0.1398 0.2282 0.1844 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.70516538
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399416.19523781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.83254905
PAW double counting = 62255.62659008 -60634.37709331
entropy T*S EENTRO = -0.01662253
eigenvalues EBANDS = -2366.34060314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.42197156 eV
energy without entropy = -393.40534903 energy(sigma->0) = -393.41643071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.3603877E+01 (-0.8841244E-01)
number of electron 674.0000014 magnetization 39.5432352
augmentation part 200.3141672 magnetization 26.4404626
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.190247 electrons x Angstroem
Tr[quadrupol] -14401.056836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001059 eV
added-field ion interaction 8.552895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66075E+00 rms(broyden)= 0.66074E+00
rms(prec ) = 0.74690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
2.1842 2.1842 1.0722 0.7568 0.7568 0.8120 0.4536 0.4536 0.3462 0.3462
0.2931 0.1398 0.2289 0.1930 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20401708
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399415.29512750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.24646257
PAW double counting = 62230.23490337 -60609.68538184
entropy T*S EENTRO = -0.02247456
eigenvalues EBANDS = -2371.05152802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.02584817 eV
energy without entropy = -397.00337361 energy(sigma->0) = -397.01835665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11230
total energy-change (2. order) :-0.2361817E+01 (-0.7336683E-01)
number of electron 674.0000014 magnetization 36.7234275
augmentation part 200.4073991 magnetization 24.6815632
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.176694 electrons x Angstroem
Tr[quadrupol] -14401.293327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000913 eV
added-field ion interaction 8.997983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67888E+00 rms(broyden)= 0.67887E+00
rms(prec ) = 0.78442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
2.2796 2.2796 0.9570 0.9570 0.8018 0.8018 0.5967 0.5967 0.3462 0.3462
0.3320 0.1398 0.2558 0.2278 0.1842 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.64925053
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399410.25451435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.80832017
PAW double counting = 62178.23875016 -60557.79433511
entropy T*S EENTRO = -0.02234080
eigenvalues EBANDS = -2377.35607619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.38766486 eV
energy without entropy = -399.36532406 energy(sigma->0) = -399.38021793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.2455203E+01 (-0.7746138E-01)
number of electron 674.0000014 magnetization 32.0215296
augmentation part 200.4000660 magnetization 21.1419626
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.142153 electrons x Angstroem
Tr[quadrupol] -14401.736561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000591 eV
added-field ion interaction 7.663138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73947E+00 rms(broyden)= 0.73946E+00
rms(prec ) = 0.87349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
2.9430 2.3071 1.1914 1.1914 0.7303 0.7303 0.7379 0.7379 0.3477 0.3477
0.4128 0.2956 0.1398 0.2320 0.1835 0.1941 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.31472746
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399414.64385180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.28638471
PAW double counting = 62112.46775000 -60491.68796637
entropy T*S EENTRO = -0.01600617
eigenvalues EBANDS = -2372.90718666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.84286810 eV
energy without entropy = -401.82686193 energy(sigma->0) = -401.83753271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12425
total energy-change (2. order) :-0.3314141E+01 (-0.1544534E+00)
number of electron 674.0000014 magnetization 26.4369456
augmentation part 200.2694753 magnetization 17.1526020
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.044526 electrons x Angstroem
Tr[quadrupol] -14402.742506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 2.134602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80822E+00 rms(broyden)= 0.80822E+00
rms(prec ) = 0.10012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
5.1238 2.2050 1.3990 1.3990 0.7324 0.7324 0.7379 0.6602 0.6602 0.3477
0.3477 0.3621 0.2993 0.1398 0.2280 0.1840 0.1927 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78672539
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399435.68137525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.24600608
PAW double counting = 62001.06921761 -60379.46170059
entropy T*S EENTRO = -0.01354229
eigenvalues EBANDS = -2348.44562039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.15700871 eV
energy without entropy = -405.14346642 energy(sigma->0) = -405.15249461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12788
total energy-change (2. order) :-0.2833287E+01 (-0.1725520E+00)
number of electron 674.0000014 magnetization 21.6734835
augmentation part 200.0928449 magnetization 14.8541386
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.090341 electrons x Angstroem
Tr[quadrupol] -14404.971622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction -4.061433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74126E+00 rms(broyden)= 0.74125E+00
rms(prec ) = 0.87823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9364
6.3855 2.2571 1.4859 1.4859 0.7418 0.7418 0.7427 0.6904 0.6904 0.3476
0.3476 0.3843 0.3098 0.1398 0.2452 0.2285 0.1837 0.1918 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59050906
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399475.98844679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.18315962
PAW double counting = 61901.67562734 -60279.64920323
entropy T*S EENTRO = -0.02173284
eigenvalues EBANDS = -2303.12348955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.99029565 eV
energy without entropy = -407.96856281 energy(sigma->0) = -407.98305137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11951
total energy-change (2. order) :-0.2247698E+01 (-0.8480032E-01)
number of electron 674.0000014 magnetization 21.5004692
augmentation part 199.9872005 magnetization 16.9108593
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.245334 electrons x Angstroem
Tr[quadrupol] -14407.176282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001761 eV
added-field ion interaction -11.029428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60699E+00 rms(broyden)= 0.60698E+00
rms(prec ) = 0.66269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
6.3846 2.2569 1.4857 1.4857 0.7418 0.7418 0.7434 0.6901 0.6901 0.3476
0.3476 0.3844 0.3098 0.1398 0.2453 0.2285 0.1837 0.1918 0.1918 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.62099204
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399512.27013527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.17515474
PAW double counting = 61811.65622130 -60189.27530500
entropy T*S EENTRO = -0.02341061
eigenvalues EBANDS = -2260.46479151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23799358 eV
energy without entropy = -410.21458298 energy(sigma->0) = -410.23019005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.6628653E+00 (-0.2939937E-02)
number of electron 674.0000014 magnetization 20.4350804
augmentation part 199.9810255 magnetization 15.9236028
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.266305 electrons x Angstroem
Tr[quadrupol] -14406.908976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002075 eV
added-field ion interaction -21.506881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60689E+00 rms(broyden)= 0.60689E+00
rms(prec ) = 0.66633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8806
6.5503 2.2711 1.4904 1.4904 0.7425 0.7425 0.7724 0.6838 0.6838 0.3476
0.3476 0.3799 0.2530 0.2530 0.3070 0.1398 0.2405 0.2285 0.1838 0.1918
0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.14322474
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399513.59920888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52620557
PAW double counting = 61808.17951423 -60185.78999265
entropy T*S EENTRO = -0.02296414
eigenvalues EBANDS = -2248.68091848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.90085888 eV
energy without entropy = -410.87789474 energy(sigma->0) = -410.89320417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.4291357E+00 (-0.3504822E-02)
number of electron 674.0000014 magnetization 19.3327911
augmentation part 199.9738021 magnetization 15.3563818
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.281807 electrons x Angstroem
Tr[quadrupol] -14407.575031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002323 eV
added-field ion interaction -17.714041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57998E+00 rms(broyden)= 0.57998E+00
rms(prec ) = 0.60828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8547
6.5940 2.2767 1.4935 1.4935 0.7420 0.7420 0.7700 0.6845 0.6845 0.3282
0.3282 0.3476 0.3476 0.3804 0.3067 0.1398 0.2421 0.2284 0.1838 0.1918
0.1918 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.93581693
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399520.03261900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08532411
PAW double counting = 61783.32592363 -60160.87121721
entropy T*S EENTRO = -0.02082694
eigenvalues EBANDS = -2246.09567682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.32999458 eV
energy without entropy = -411.30916763 energy(sigma->0) = -411.32305226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10777
total energy-change (2. order) :-0.5990750E+00 (-0.2870821E-02)
number of electron 674.0000014 magnetization 18.0234421
augmentation part 199.9733043 magnetization 14.5327786
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.291763 electrons x Angstroem
Tr[quadrupol] -14408.131601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002490 eV
added-field ion interaction -15.728296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56704E+00 rms(broyden)= 0.56703E+00
rms(prec ) = 0.58292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8323
6.6252 2.2796 1.4963 1.4963 0.7416 0.7416 0.7664 0.6857 0.6857 0.3900
0.3900 0.3476 0.3476 0.3806 0.3066 0.1398 0.2415 0.2284 0.1838 0.1918
0.1918 0.1422 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.92139411
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399524.30401034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49261617
PAW double counting = 61758.22154198 -60135.69250201
entropy T*S EENTRO = -0.01622211
eigenvalues EBANDS = -2243.89516812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92906959 eV
energy without entropy = -411.91284749 energy(sigma->0) = -411.92366223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11166
total energy-change (2. order) :-0.6359085E+00 (-0.2806734E-02)
number of electron 674.0000014 magnetization 12.3738068
augmentation part 199.9633209 magnetization 9.4158521
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.313629 electrons x Angstroem
Tr[quadrupol] -14408.655972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002878 eV
added-field ion interaction -15.035513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55784E+00 rms(broyden)= 0.55784E+00
rms(prec ) = 0.57010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9879
8.3829 2.1887 1.5114 1.5114 1.4378 1.4378 0.7460 0.7460 0.8106 0.6783
0.6783 0.4529 0.4529 0.3477 0.3477 0.3192 0.3192 0.1398 0.2364 0.2292
0.1839 0.1921 0.1921 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.61379064
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399529.49852014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88768605
PAW double counting = 61735.60490898 -60113.01323107
entropy T*S EENTRO = -0.00988496
eigenvalues EBANDS = -2239.49300838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56497814 eV
energy without entropy = -412.55509317 energy(sigma->0) = -412.56168315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14877
total energy-change (2. order) :-0.1626391E+01 (-0.3108181E-01)
number of electron 674.0000014 magnetization 4.8421497
augmentation part 199.9674379 magnetization 3.0296900
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.428013 electrons x Angstroem
Tr[quadrupol] -14410.192530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005359 eV
added-field ion interaction -19.242102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46756E+00 rms(broyden)= 0.46756E+00
rms(prec ) = 0.49129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
12.7551 2.1462 2.1462 1.8964 1.1279 1.1279 0.7494 0.7494 0.8877 0.7660
0.7660 0.4817 0.4817 0.3477 0.3477 0.3679 0.3063 0.3063 0.1398 0.2328
0.2296 0.1839 0.1920 0.1920 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.40471962
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399543.38025907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38608644
PAW double counting = 61685.04456730 -60062.55751846
entropy T*S EENTRO = 0.01184585
eigenvalues EBANDS = -2221.44409203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19136961 eV
energy without entropy = -414.20321547 energy(sigma->0) = -414.19531823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14921
total energy-change (2. order) :-0.6823827E+00 (-0.2536183E-01)
number of electron 674.0000014 magnetization 4.8235091
augmentation part 200.0169417 magnetization 4.4398920
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.534835 electrons x Angstroem
Tr[quadrupol] -14412.362381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008368 eV
added-field ion interaction -20.852972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36253E+00 rms(broyden)= 0.36252E+00
rms(prec ) = 0.39899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
14.0993 2.1874 2.1874 1.8664 1.1024 1.1024 0.7513 0.7513 0.8748 0.8748
0.7193 0.5926 0.5926 0.3477 0.3477 0.4041 0.1398 0.3111 0.3111 0.2953
0.2342 0.2293 0.1839 0.1921 0.1921 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.79084022
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399555.87084323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57502196
PAW double counting = 61666.95847651 -60045.07593089
entropy T*S EENTRO = 0.00530618
eigenvalues EBANDS = -2206.59990382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87375234 eV
energy without entropy = -414.87905853 energy(sigma->0) = -414.87552107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12558
total energy-change (2. order) :-0.3168083E+00 (-0.6643333E-02)
number of electron 674.0000014 magnetization 4.6032431
augmentation part 199.9787194 magnetization 4.0990499
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.535032 electrons x Angstroem
Tr[quadrupol] -14412.463631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008375 eV
added-field ion interaction -19.264321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38579E+00 rms(broyden)= 0.38578E+00
rms(prec ) = 0.46025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
15.2445 2.1952 2.1952 1.8969 1.1935 1.1935 0.9432 0.9432 0.7509 0.7509
0.6603 0.6603 0.5786 0.3477 0.3477 0.3862 0.3862 0.3271 0.3202 0.1398
0.2507 0.2291 0.2291 0.1839 0.1920 0.1920 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.37948546
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399551.86610781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27262490
PAW double counting = 61710.11095016 -60088.40568210
entropy T*S EENTRO = 0.00798106
eigenvalues EBANDS = -2212.03309307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19056068 eV
energy without entropy = -415.19854173 energy(sigma->0) = -415.19322103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12022
total energy-change (2. order) :-0.2597891E+00 (-0.4864132E-02)
number of electron 674.0000014 magnetization 2.7370940
augmentation part 199.9697754 magnetization 2.1816900
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.548320 electrons x Angstroem
Tr[quadrupol] -14412.221850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008796 eV
added-field ion interaction -19.742773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37837E+00 rms(broyden)= 0.37837E+00
rms(prec ) = 0.46076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
18.3425 2.1894 2.1894 1.9396 1.3386 1.3386 1.0636 1.0636 0.7496 0.7496
0.7251 0.7251 0.5614 0.5614 0.3477 0.3477 0.4239 0.3202 0.3202 0.2915
0.1398 0.2303 0.2303 0.1920 0.1920 0.1838 0.1656 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.90061181
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399540.92535922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95699677
PAW double counting = 61729.00667330 -60107.30474360
entropy T*S EENTRO = 0.00464377
eigenvalues EBANDS = -2222.43245331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45034976 eV
energy without entropy = -415.45499353 energy(sigma->0) = -415.45189768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12609
total energy-change (2. order) :-0.4057966E+00 (-0.6365742E-02)
number of electron 674.0000014 magnetization 1.9527638
augmentation part 200.0184275 magnetization 1.7316552
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.572364 electrons x Angstroem
Tr[quadrupol] -14412.083192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009584 eV
added-field ion interaction -15.485316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36623E+00 rms(broyden)= 0.36623E+00
rms(prec ) = 0.45192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3570
19.8617 2.2604 2.2604 1.8276 1.3560 1.3560 1.1518 1.1518 0.7501 0.7501
0.7911 0.7911 0.5649 0.5649 0.3477 0.3477 0.4060 0.4060 0.3155 0.3155
0.1398 0.2723 0.2310 0.2310 0.1839 0.1921 0.1921 0.1651 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.15728119
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399517.92135134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36910866
PAW double counting = 61732.25172145 -60110.58735476
entropy T*S EENTRO = 0.00517065
eigenvalues EBANDS = -2249.47400294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85614635 eV
energy without entropy = -415.86131701 energy(sigma->0) = -415.85786990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.2802475E+00 (-0.3555094E-02)
number of electron 674.0000014 magnetization 2.4136855
augmentation part 200.0522019 magnetization 2.3263837
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.564028 electrons x Angstroem
Tr[quadrupol] -14410.737115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009307 eV
added-field ion interaction -32.088349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28769E+00 rms(broyden)= 0.28768E+00
rms(prec ) = 0.35893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
20.5605 2.3529 2.3529 1.6575 1.6575 1.5037 1.1662 1.1662 0.7510 0.7510
0.8370 0.8370 0.6081 0.5616 0.5616 0.3477 0.3477 0.4146 0.3323 0.3058
0.3058 0.1398 0.2615 0.2300 0.2300 0.1839 0.1920 0.1920 0.1678 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.55452475
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399495.16615771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87884752
PAW double counting = 61762.01250678 -60140.57695478
entropy T*S EENTRO = 0.00571654
eigenvalues EBANDS = -2255.18815770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13639387 eV
energy without entropy = -416.14211041 energy(sigma->0) = -416.13829938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10977
total energy-change (2. order) :-0.3992663E+00 (-0.2136635E-02)
number of electron 674.0000014 magnetization 2.3926686
augmentation part 200.0616663 magnetization 2.1551810
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.516099 electrons x Angstroem
Tr[quadrupol] -14410.165480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007792 eV
added-field ion interaction -20.122463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20742E+00 rms(broyden)= 0.20741E+00
rms(prec ) = 0.25073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
21.3801 2.2488 2.2488 1.9559 1.9559 1.3478 1.1747 1.1747 0.7510 0.7510
0.8557 0.8557 0.6036 0.6036 0.5753 0.3477 0.3477 0.3926 0.3926 0.3196
0.3196 0.2901 0.1398 0.2365 0.2365 0.2295 0.1839 0.1920 0.1920 0.1675
0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.52192563
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399469.59689130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34245327
PAW double counting = 61803.81038473 -60182.56412214
entropy T*S EENTRO = 0.00387666
eigenvalues EBANDS = -2292.39656776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53566018 eV
energy without entropy = -416.53953684 energy(sigma->0) = -416.53695240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10502
total energy-change (2. order) :-0.2356523E+00 (-0.8848546E-03)
number of electron 674.0000014 magnetization 2.2701614
augmentation part 200.0788006 magnetization 2.0151661
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.478463 electrons x Angstroem
Tr[quadrupol] -14409.656395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006697 eV
added-field ion interaction -14.372381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17701E+00 rms(broyden)= 0.17701E+00
rms(prec ) = 0.21202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
21.8578 2.3353 2.3353 1.9530 1.9530 1.3204 1.1869 1.1869 0.7506 0.7506
0.8705 0.8705 0.6456 0.6456 0.5595 0.3477 0.3477 0.4210 0.4210 0.3231
0.3231 0.2935 0.1398 0.2535 0.2352 0.2295 0.1839 0.1920 0.1920 0.2002
0.1676 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.27310232
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399450.88385224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01501088
PAW double counting = 61819.51796045 -60198.35658415
entropy T*S EENTRO = 0.00316634
eigenvalues EBANDS = -2316.68339680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77131248 eV
energy without entropy = -416.77447882 energy(sigma->0) = -416.77236792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10425
total energy-change (2. order) :-0.8043966E-01 (-0.4888337E-03)
number of electron 674.0000014 magnetization 2.0977738
augmentation part 200.0934288 magnetization 1.8569219
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.441670 electrons x Angstroem
Tr[quadrupol] -14408.655610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005707 eV
added-field ion interaction -23.809424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16079E+00 rms(broyden)= 0.16079E+00
rms(prec ) = 0.19738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
22.2086 2.4063 2.4063 1.9285 1.9285 1.3430 1.2097 1.2097 0.9219 0.9219
0.7499 0.7499 0.7183 0.7183 0.5377 0.3477 0.3477 0.4492 0.4492 0.3962
0.3185 0.3095 0.3095 0.1398 0.2519 0.2301 0.2301 0.1920 0.1920 0.1839
0.1646 0.1666 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.83704978
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399436.98474838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87093033
PAW double counting = 61823.86882883 -60202.73490638
entropy T*S EENTRO = 0.00289888
eigenvalues EBANDS = -2321.05508592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85175214 eV
energy without entropy = -416.85465103 energy(sigma->0) = -416.85271844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.5226525E-01 (-0.5520342E-03)
number of electron 674.0000014 magnetization 1.9601384
augmentation part 200.1115205 magnetization 1.7326847
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.404987 electrons x Angstroem
Tr[quadrupol] -14408.323268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004798 eV
added-field ion interaction -13.373591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13351E+00 rms(broyden)= 0.13351E+00
rms(prec ) = 0.16343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
22.3659 2.5663 2.5663 1.8306 1.8306 1.5419 1.2449 1.2449 1.0093 1.0093
0.7501 0.7501 0.8288 0.8288 0.5597 0.5597 0.5299 0.3477 0.3477 0.4170
0.3325 0.3183 0.3183 0.1398 0.2884 0.2454 0.2309 0.2309 0.1839 0.1920
0.1920 0.1682 0.1656 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.27379181
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399415.99601757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73211897
PAW double counting = 61825.46801427 -60204.33731105
entropy T*S EENTRO = 0.00239689
eigenvalues EBANDS = -2352.39029145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90401740 eV
energy without entropy = -416.90641429 energy(sigma->0) = -416.90481636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.7681148E-01 (-0.7490652E-03)
number of electron 674.0000014 magnetization 1.6737803
augmentation part 200.1271357 magnetization 1.4427973
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.337418 electrons x Angstroem
Tr[quadrupol] -14406.967716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003331 eV
added-field ion interaction -16.175982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11627E+00 rms(broyden)= 0.11627E+00
rms(prec ) = 0.14290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
22.5367 2.6812 2.6812 1.8847 1.8847 1.8368 1.2635 1.2635 0.9332 0.9332
0.9411 0.9411 0.7503 0.7503 0.6193 0.6193 0.5469 0.3477 0.3477 0.4114
0.3657 0.3657 0.3004 0.3004 0.1398 0.2771 0.2436 0.2306 0.2306 0.1839
0.1920 0.1920 0.1682 0.1652 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.47286772
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399387.71645844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56111806
PAW double counting = 61830.06887551 -60208.93798323
entropy T*S EENTRO = 0.00207160
eigenvalues EBANDS = -2377.77460083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98082888 eV
energy without entropy = -416.98290048 energy(sigma->0) = -416.98151941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) :-0.5782292E-01 (-0.6987133E-03)
number of electron 674.0000014 magnetization 1.3071201
augmentation part 200.1412805 magnetization 1.1004049
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.275001 electrons x Angstroem
Tr[quadrupol] -14405.777853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002212 eV
added-field ion interaction -14.004197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90868E-01 rms(broyden)= 0.90866E-01
rms(prec ) = 0.10931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
22.7796 2.9196 2.2729 2.2729 1.9805 1.9805 1.2854 1.2854 0.9719 0.9719
0.9766 0.9766 0.7505 0.7505 0.6645 0.6645 0.5438 0.3477 0.3477 0.4456
0.4359 0.3712 0.3136 0.3136 0.1398 0.2950 0.2682 0.2428 0.2307 0.2307
0.1839 0.1920 0.1920 0.1682 0.1652 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.64577123
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399357.86983715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40766068
PAW double counting = 61833.17116181 -60212.03552095
entropy T*S EENTRO = 0.00147947
eigenvalues EBANDS = -2409.70264762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03865180 eV
energy without entropy = -417.04013127 energy(sigma->0) = -417.03914496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11431
total energy-change (2. order) :-0.1109046E+00 (-0.5817023E-03)
number of electron 674.0000014 magnetization 0.7623148
augmentation part 200.1573875 magnetization 0.6067140
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.233126 electrons x Angstroem
Tr[quadrupol] -14404.857343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001590 eV
added-field ion interaction -11.871734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70136E-01 rms(broyden)= 0.70135E-01
rms(prec ) = 0.78226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
23.0900 3.8146 2.0812 2.0812 2.0731 2.0731 1.2905 1.2905 1.1193 1.1193
0.9674 0.9674 0.7504 0.7504 0.6970 0.6970 0.5438 0.5438 0.3477 0.3477
0.4232 0.3752 0.3372 0.3055 0.3055 0.1398 0.2763 0.2443 0.2306 0.2306
0.1839 0.1920 0.1920 0.1915 0.1681 0.1652 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.77885721
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399333.89981615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22305692
PAW double counting = 61833.51049537 -60212.37825871
entropy T*S EENTRO = 0.00202974
eigenvalues EBANDS = -2435.72920149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14955639 eV
energy without entropy = -417.15158613 energy(sigma->0) = -417.15023297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12002
total energy-change (2. order) :-0.1201875E+00 (-0.7914725E-03)
number of electron 674.0000014 magnetization 0.5305806
augmentation part 200.1810848 magnetization 0.4589095
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.181379 electrons x Angstroem
Tr[quadrupol] -14403.745442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000962 eV
added-field ion interaction -8.695375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42753E-01 rms(broyden)= 0.42751E-01
rms(prec ) = 0.44394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
23.1849 4.2744 2.0955 2.0955 1.9647 1.9647 1.2867 1.2867 1.3390 1.3390
0.9354 0.9354 0.7504 0.7504 0.7149 0.7149 0.5627 0.5627 0.3477 0.3477
0.4428 0.4062 0.3449 0.3449 0.3039 0.3039 0.1398 0.2708 0.2441 0.2306
0.2306 0.1920 0.1920 0.1839 0.1634 0.1652 0.1682 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.95584384
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399303.94697276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01458085
PAW double counting = 61835.61050792 -60214.51363345
entropy T*S EENTRO = 0.00123767
eigenvalues EBANDS = -2468.73458870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26974390 eV
energy without entropy = -417.27098158 energy(sigma->0) = -417.27015646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11174
total energy-change (2. order) :-0.6756159E-01 (-0.4207320E-03)
number of electron 674.0000014 magnetization 0.6668875
augmentation part 200.1920391 magnetization 0.6241436
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.141943 electrons x Angstroem
Tr[quadrupol] -14402.877694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000589 eV
added-field ion interaction -6.381321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40259E-01 rms(broyden)= 0.40257E-01
rms(prec ) = 0.45567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
23.1256 4.6399 2.2690 2.0547 2.0547 1.6988 1.6988 1.4262 1.2609 1.2609
0.9132 0.9132 0.7503 0.7503 0.7339 0.7339 0.6545 0.5572 0.5572 0.3477
0.3477 0.4041 0.4041 0.3763 0.3121 0.3121 0.2961 0.1398 0.2688 0.2436
0.2306 0.2306 0.1920 0.1920 0.1839 0.1634 0.1651 0.1684 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.27027077
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399282.57709958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90500738
PAW double counting = 61841.51298290 -60220.46087247
entropy T*S EENTRO = 0.00143751
eigenvalues EBANDS = -2492.33231273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33730550 eV
energy without entropy = -417.33874301 energy(sigma->0) = -417.33778467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.1678217E-01 (-0.3381994E-03)
number of electron 674.0000014 magnetization 0.5885093
augmentation part 200.1930868 magnetization 0.4994308
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.104040 electrons x Angstroem
Tr[quadrupol] -14402.124017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000317 eV
added-field ion interaction -4.677328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41723E-01 rms(broyden)= 0.41722E-01
rms(prec ) = 0.48972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
23.3060 5.8483 2.5658 2.0452 2.0452 1.9210 1.9210 1.2538 1.2538 1.1103
1.1103 0.9405 0.9405 0.7504 0.7504 0.7159 0.7159 0.6491 0.5588 0.5143
0.3477 0.3477 0.4100 0.3704 0.3433 0.1398 0.3042 0.3042 0.2891 0.2621
0.2440 0.2306 0.2306 0.1839 0.1920 0.1920 0.1634 0.1651 0.1679 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97453588
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399267.00018446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88531510
PAW double counting = 61851.85935111 -60230.85934405
entropy T*S EENTRO = 0.00106935
eigenvalues EBANDS = -2509.55811132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35408767 eV
energy without entropy = -417.35515702 energy(sigma->0) = -417.35444412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11828
total energy-change (2. order) :-0.6738720E-01 (-0.4820897E-03)
number of electron 674.0000014 magnetization 0.1481247
augmentation part 200.1966832 magnetization 0.0550263
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.068366 electrons x Angstroem
Tr[quadrupol] -14401.288253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -2.869528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48874E-01 rms(broyden)= 0.48873E-01
rms(prec ) = 0.58217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
23.6897 7.2127 2.5243 2.1283 2.1283 1.9933 1.9933 1.2629 1.2629 1.1521
1.1521 0.9673 0.9673 0.7504 0.7504 0.7519 0.7519 0.6594 0.5601 0.5601
0.3477 0.3477 0.4093 0.4093 0.3669 0.3167 0.3167 0.1398 0.2994 0.2805
0.2584 0.2434 0.2306 0.2306 0.1839 0.1920 0.1920 0.1634 0.1651 0.1680
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78251598
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399249.06751268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80630239
PAW double counting = 61861.30533556 -60240.38279291
entropy T*S EENTRO = 0.00099723
eigenvalues EBANDS = -2529.20960117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42147487 eV
energy without entropy = -417.42247210 energy(sigma->0) = -417.42180728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11770
total energy-change (2. order) :-0.8936048E-01 (-0.4952075E-03)
number of electron 674.0000014 magnetization -0.1371048
augmentation part 200.2048174 magnetization -0.1479629
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.052317 electrons x Angstroem
Tr[quadrupol] -14400.739717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -2.039827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47616E-01 rms(broyden)= 0.47616E-01
rms(prec ) = 0.59120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
24.0436 8.8041 2.6181 2.2450 2.2450 2.0101 2.0101 1.2708 1.2708 1.1653
1.1653 0.9729 0.9729 0.7503 0.7503 0.8361 0.8361 0.6695 0.6695 0.5457
0.4993 0.3477 0.3477 0.4265 0.3709 0.3455 0.3131 0.3056 0.3056 0.1398
0.2723 0.2477 0.2445 0.2306 0.2306 0.1920 0.1920 0.1839 0.1634 0.1651
0.1680 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61227427
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399236.24836458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69724653
PAW double counting = 61859.46876987 -60238.57993063
entropy T*S EENTRO = 0.00082406
eigenvalues EBANDS = -2542.80493559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51083535 eV
energy without entropy = -417.51165940 energy(sigma->0) = -417.51111003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11590
total energy-change (2. order) :-0.6424813E-01 (-0.4227919E-03)
number of electron 674.0000014 magnetization -0.1416476
augmentation part 200.2027144 magnetization -0.0919578
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.054159 electrons x Angstroem
Tr[quadrupol] -14400.586974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -2.111636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36214E-01 rms(broyden)= 0.36214E-01
rms(prec ) = 0.42989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
24.0603 9.4783 2.6565 2.2234 2.2234 2.0520 2.0520 1.2741 1.2741 1.2346
1.2346 0.9542 0.9542 0.9393 0.9393 0.7503 0.7503 0.6714 0.6714 0.5396
0.4939 0.4939 0.3477 0.3477 0.3881 0.3812 0.3499 0.1398 0.3068 0.3068
0.3000 0.2702 0.2306 0.2306 0.2492 0.2437 0.1920 0.1920 0.1839 0.1634
0.1651 0.1680 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54045927
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399233.98508264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63943178
PAW double counting = 61857.29927938 -60236.42377382
entropy T*S EENTRO = 0.00093226
eigenvalues EBANDS = -2544.98961044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57508348 eV
energy without entropy = -417.57601574 energy(sigma->0) = -417.57539423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.3864790E-01 (-0.1662531E-03)
number of electron 674.0000014 magnetization -0.1364011
augmentation part 200.1953366 magnetization -0.0839435
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.056669 electrons x Angstroem
Tr[quadrupol] -14400.507008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -4.069350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25171E-01 rms(broyden)= 0.25171E-01
rms(prec ) = 0.27645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
24.0542 9.6373 2.7991 2.7991 2.1024 2.1024 1.5849 1.5849 1.5802 1.2647
1.2647 0.9895 0.9895 0.9426 0.9426 0.7504 0.7504 0.6917 0.6917 0.5489
0.5489 0.5268 0.3477 0.3477 0.4123 0.3748 0.3708 0.1398 0.3298 0.3079
0.3079 0.2959 0.2699 0.2475 0.2437 0.2306 0.2306 0.1839 0.1920 0.1920
0.1634 0.1651 0.1680 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58273691
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399236.71821066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61710452
PAW double counting = 61857.21300188 -60236.33280880
entropy T*S EENTRO = 0.00093836
eigenvalues EBANDS = -2540.31977432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61373138 eV
energy without entropy = -417.61466974 energy(sigma->0) = -417.61404416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.3078003E-01 (-0.1115990E-03)
number of electron 674.0000014 magnetization -0.2293184
augmentation part 200.1894637 magnetization -0.1748989
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.079625 electrons x Angstroem
Tr[quadrupol] -14400.563282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction -6.905670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22697E-01 rms(broyden)= 0.22697E-01
rms(prec ) = 0.27371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
24.1491 8.5385 2.9512 2.0426 1.6193 1.6193 1.6867 1.6867 1.2662 1.2662
0.8821 0.8821 0.7946 0.7946 0.5346 0.5346 0.5843 0.5777 0.5777 0.4514
0.3977 0.3977 0.1250 0.3350 0.3350 0.1635 0.1665 0.1688 0.1688 0.1917
0.1884 0.3002 0.3002 0.3115 0.2271 0.2391 0.2436 0.2460 0.2754 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74632579
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399241.63891580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60132842
PAW double counting = 61853.48557590 -60232.57155203
entropy T*S EENTRO = 0.00089991
eigenvalues EBANDS = -2532.61145432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64451141 eV
energy without entropy = -417.64541132 energy(sigma->0) = -417.64481138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11541
total energy-change (2. order) : 0.4438111E-02 (-0.1167464E-03)
number of electron 674.0000014 magnetization -0.0604137
augmentation part 200.1831664 magnetization 0.0175144
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.109810 electrons x Angstroem
Tr[quadrupol] -14400.843565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction -10.506481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14016E-01 rms(broyden)= 0.14015E-01
rms(prec ) = 0.15814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
23.8433 9.5768 2.9758 2.0651 2.0651 1.5712 1.5712 1.5025 1.2840 1.2840
1.1539 0.8393 0.8393 0.8015 0.7005 0.7005 0.5729 0.5729 0.5784 0.5014
0.4007 0.4007 0.1185 0.3467 0.3348 0.3186 0.3042 0.3042 0.1635 0.1666
0.1686 0.1686 0.1892 0.1913 0.2918 0.2716 0.2274 0.2563 0.2369 0.2438
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.14534770
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399251.41181374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62711667
PAW double counting = 61845.08922751 -60224.11485827
entropy T*S EENTRO = 0.00123315
eigenvalues EBANDS = -2519.31960704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64007330 eV
energy without entropy = -417.64130645 energy(sigma->0) = -417.64048435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.4396697E-01 (-0.1244170E-03)
number of electron 674.0000014 magnetization 0.0177977
augmentation part 200.1769099 magnetization 0.0513422
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.117052 electrons x Angstroem
Tr[quadrupol] -14401.020425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -7.707002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77939E-02 rms(broyden)= 0.77932E-02
rms(prec ) = 0.89405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
23.6723 10.2968 2.9866 2.3262 2.3262 1.6456 1.6456 1.3057 1.3057 1.2926
1.2926 0.8594 0.8594 0.9395 0.7205 0.7205 0.5610 0.5610 0.5931 0.5931
0.4502 0.1155 0.3990 0.3685 0.3414 0.3347 0.3204 0.3047 0.3047 0.2930
0.1635 0.1666 0.1686 0.1686 0.1913 0.1892 0.2703 0.2270 0.2471 0.2433
0.2420 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.94477811
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399252.75485702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59479290
PAW double counting = 61844.83292216 -60223.83173589
entropy T*S EENTRO = 0.00118980
eigenvalues EBANDS = -2520.81441107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68404027 eV
energy without entropy = -417.68523008 energy(sigma->0) = -417.68443687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.3153447E-01 (-0.4588614E-04)
number of electron 674.0000014 magnetization -0.0085087
augmentation part 200.1751044 magnetization 0.0018040
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.126873 electrons x Angstroem
Tr[quadrupol] -14401.137637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction -6.460874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67338E-02 rms(broyden)= 0.67334E-02
rms(prec ) = 0.87680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
23.7056 10.7108 2.9974 2.4822 2.4822 1.6499 1.6499 1.3613 1.3613 1.2712
1.2712 1.2439 0.9008 0.9008 0.7085 0.7085 0.5686 0.5686 0.6520 0.5762
0.4662 0.1158 0.4114 0.4114 0.3816 0.3410 0.3312 0.3177 0.3031 0.3031
0.1635 0.1666 0.1686 0.1686 0.1914 0.1891 0.2923 0.2706 0.2272 0.2466
0.2438 0.2412 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.19083560
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399253.90548680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56653483
PAW double counting = 61844.06042520 -60223.04632731
entropy T*S EENTRO = 0.00119893
eigenvalues EBANDS = -2520.92603593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71557475 eV
energy without entropy = -417.71677368 energy(sigma->0) = -417.71597439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.2505717E-01 (-0.2825637E-04)
number of electron 674.0000014 magnetization -0.0255394
augmentation part 200.1775607 magnetization -0.0153534
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.137867 electrons x Angstroem
Tr[quadrupol] -14401.248434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction -5.786738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75028E-02 rms(broyden)= 0.75024E-02
rms(prec ) = 0.10770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
23.7464 11.2804 3.0060 2.4380 2.4380 1.6317 1.6317 1.9199 1.3432 1.3432
1.3378 1.3378 0.8623 0.8623 0.7353 0.7353 0.5955 0.5955 0.6918 0.5938
0.5938 0.4781 0.1160 0.4039 0.3698 0.3698 0.3387 0.3310 0.3033 0.3033
0.3095 0.1635 0.1666 0.1686 0.1686 0.1914 0.1891 0.2889 0.2705 0.2272
0.2471 0.2374 0.2431 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.86488702
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399254.98871371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53799605
PAW double counting = 61841.80227321 -60220.78286502
entropy T*S EENTRO = 0.00125537
eigenvalues EBANDS = -2520.51874557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74063192 eV
energy without entropy = -417.74188729 energy(sigma->0) = -417.74105038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9829
total energy-change (2. order) :-0.9401411E-02 (-0.1556196E-04)
number of electron 674.0000014 magnetization -0.0604597
augmentation part 200.1792045 magnetization -0.0502123
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.144374 electrons x Angstroem
Tr[quadrupol] -14401.199196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000610 eV
added-field ion interaction -7.782853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55344E-02 rms(broyden)= 0.55342E-02
rms(prec ) = 0.75056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
18.2058 8.4780 2.4634 2.4634 1.7160 1.7160 1.9518 1.9518 1.0349 1.0349
0.9343 0.9343 0.9471 0.7841 0.6868 0.6868 0.5393 0.4835 0.3791 0.3791
0.4559 0.1392 0.3894 0.3571 0.3571 0.1632 0.1677 0.1689 0.1742 0.1904
0.1966 0.3190 0.3091 0.2899 0.2899 0.2717 0.2587 0.2468 0.2417 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.86871841
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399255.83119361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52669870
PAW double counting = 61840.80890977 -60219.79131351
entropy T*S EENTRO = 0.00129856
eigenvalues EBANDS = -2517.67643237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75003333 eV
energy without entropy = -417.75133189 energy(sigma->0) = -417.75046619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7940
total energy-change (2. order) :-0.4781904E-03 (-0.3394314E-05)
number of electron 674.0000014 magnetization -0.0286744
augmentation part 200.1799599 magnetization -0.0109190
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.146594 electrons x Angstroem
Tr[quadrupol] -14401.216250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000629 eV
added-field ion interaction -8.339921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35457E-02 rms(broyden)= 0.35454E-02
rms(prec ) = 0.39006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
18.5224 9.5063 2.6925 2.4340 1.7393 1.7393 2.1053 1.9432 1.1478 1.0200
1.0200 0.9504 0.9504 0.8171 0.6912 0.6912 0.5612 0.4898 0.4898 0.3782
0.3782 0.1278 0.3977 0.3807 0.3627 0.3518 0.1965 0.1907 0.1632 0.1685
0.1681 0.1718 0.3116 0.2927 0.2927 0.2916 0.2703 0.2299 0.2550 0.2418
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.31163169
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399256.54333289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52529047
PAW double counting = 61841.12737302 -60220.11819190
entropy T*S EENTRO = 0.00130278
eigenvalues EBANDS = -2516.39786543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75051152 eV
energy without entropy = -417.75181430 energy(sigma->0) = -417.75094578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8109
total energy-change (2. order) :-0.1595175E-02 (-0.4580408E-05)
number of electron 674.0000014 magnetization -0.0185388
augmentation part 200.1789543 magnetization -0.0080977
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.150282 electrons x Angstroem
Tr[quadrupol] -14401.266559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000661 eV
added-field ion interaction -8.101369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22030E-02 rms(broyden)= 0.22028E-02
rms(prec ) = 0.26452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
18.5755 10.1849 3.2238 2.2558 2.2558 1.7461 1.7461 1.9193 1.1881 1.0574
1.0574 0.9883 0.9883 0.7555 0.7555 0.7128 0.7128 0.5164 0.5164 0.4965
0.3634 0.3634 0.1298 0.4059 0.3736 0.3606 0.1632 0.1689 0.1680 0.1713
0.1907 0.1965 0.3346 0.3131 0.2911 0.2911 0.2887 0.2697 0.2332 0.2420
0.2460 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.55015080
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399257.57519733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52743046
PAW double counting = 61841.25004968 -60220.23897122
entropy T*S EENTRO = 0.00131497
eigenvalues EBANDS = -2515.61016479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75210670 eV
energy without entropy = -417.75342166 energy(sigma->0) = -417.75254502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7471
total energy-change (2. order) :-0.8431912E-03 (-0.2510186E-05)
number of electron 674.0000014 magnetization -0.0112956
augmentation part 200.1788116 magnetization -0.0038472
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.152882 electrons x Angstroem
Tr[quadrupol] -14401.319147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000684 eV
added-field ion interaction -7.785403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15561E-02 rms(broyden)= 0.15558E-02
rms(prec ) = 0.16509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
18.5117 10.4881 3.5479 2.2615 2.2615 1.7072 1.7072 1.8448 1.2574 1.2574
1.0371 1.0371 0.9391 0.9391 0.8683 0.6880 0.6880 0.5580 0.5059 0.5059
0.3811 0.3811 0.1293 0.4038 0.1632 0.1710 0.1689 0.1680 0.1905 0.1959
0.3775 0.3624 0.3492 0.3269 0.3134 0.2896 0.2896 0.2863 0.2691 0.2544
0.2455 0.2420 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.86609387
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399258.37666827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52811250
PAW double counting = 61841.19149680 -60220.17881897
entropy T*S EENTRO = 0.00130605
eigenvalues EBANDS = -2515.12775259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75294989 eV
energy without entropy = -417.75425594 energy(sigma->0) = -417.75338524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6756
total energy-change (2. order) :-0.4091883E-03 (-0.1163039E-05)
number of electron 674.0000014 magnetization -0.0039018
augmentation part 200.1787573 magnetization 0.0011613
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.154943 electrons x Angstroem
Tr[quadrupol] -14401.346224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction -7.890321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11761E-02 rms(broyden)= 0.11758E-02
rms(prec ) = 0.14199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
18.5462 10.7444 3.6959 2.2681 2.2681 1.6789 1.6789 1.7904 1.7904 1.3925
1.0014 1.0014 0.9369 0.9369 0.8573 0.7015 0.7015 0.5729 0.5397 0.5397
0.5316 0.1134 0.4348 0.3670 0.3670 0.1632 0.1690 0.1690 0.1682 0.1900
0.1953 0.3810 0.3690 0.3461 0.2264 0.3137 0.3128 0.2421 0.2453 0.2560
0.2906 0.2906 0.2692 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.76115804
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399259.04077374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52854020
PAW double counting = 61841.28978206 -60220.27605361
entropy T*S EENTRO = 0.00130890
eigenvalues EBANDS = -2514.36060166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75335908 eV
energy without entropy = -417.75466798 energy(sigma->0) = -417.75379538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6274
total energy-change (2. order) :-0.1227282E-03 (-0.4162385E-06)
number of electron 674.0000014 magnetization 0.0026283
augmentation part 200.1785865 magnetization 0.0056514
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.155799 electrons x Angstroem
Tr[quadrupol] -14401.356580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000710 eV
added-field ion interaction -7.933920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67455E-03 rms(broyden)= 0.67402E-03
rms(prec ) = 0.73358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
11.9181 9.0389 3.1197 2.4296 1.9066 1.9066 1.4251 1.4251 1.8025 1.0093
1.0093 0.9409 0.7156 0.7156 0.6474 0.6474 0.5827 0.5500 0.4543 0.4543
0.1105 0.3992 0.3992 0.3785 0.1901 0.1631 0.1683 0.1683 0.1682 0.3436
0.3274 0.3055 0.3055 0.3005 0.2299 0.2426 0.2455 0.2557 0.2751 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.71755077
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399259.34012964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52905178
PAW double counting = 61841.47801387 -60220.46375396
entropy T*S EENTRO = 0.00130968
eigenvalues EBANDS = -2514.01880503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75348181 eV
energy without entropy = -417.75479148 energy(sigma->0) = -417.75391837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5229
total energy-change (2. order) :-0.1876358E-03 (-0.2779446E-06)
number of electron 674.0000014 magnetization -0.0012344
augmentation part 200.1785108 magnetization -0.0001556
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.156176 electrons x Angstroem
Tr[quadrupol] -14401.334461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000714 eV
added-field ion interaction -8.419107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67235E-03 rms(broyden)= 0.67185E-03
rms(prec ) = 0.84353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
12.0220 9.0110 3.2709 2.4342 1.9046 1.9046 1.8141 1.4328 1.4328 1.0815
1.0815 1.0152 0.8242 0.7051 0.6451 0.6451 0.5884 0.5653 0.5324 0.4316
0.4316 0.1085 0.4152 0.3786 0.3603 0.1907 0.1631 0.1692 0.1679 0.1679
0.3262 0.3262 0.3018 0.3018 0.2932 0.2361 0.2431 0.2464 0.2557 0.2710
0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.23236060
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399259.44339909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52950176
PAW double counting = 61841.60295262 -60220.58865514
entropy T*S EENTRO = 0.00129917
eigenvalues EBANDS = -2513.43101008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75366944 eV
energy without entropy = -417.75496861 energy(sigma->0) = -417.75410250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4246
total energy-change (2. order) :-0.3065317E-03 (-0.2200159E-06)
number of electron 674.0000014 magnetization -0.0025341
augmentation part 200.1786771 magnetization -0.0009138
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.156542 electrons x Angstroem
Tr[quadrupol] -14401.312535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000717 eV
added-field ion interaction -8.905909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62494E-03 rms(broyden)= 0.62443E-03
rms(prec ) = 0.80608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
12.0396 9.0090 3.3913 2.4386 2.0118 2.0118 1.8050 1.4216 1.4216 1.3111
1.0567 1.0567 0.8853 0.7019 0.6515 0.6515 0.6282 0.5892 0.5514 0.4410
0.4410 0.4423 0.1066 0.3870 0.3787 0.3560 0.1921 0.1633 0.1691 0.1680
0.1680 0.3235 0.3235 0.2994 0.2994 0.2364 0.2418 0.2461 0.2559 0.2843
0.2747 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74555476
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399259.48113296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52901702
PAW double counting = 61841.55818181 -60220.54417290
entropy T*S EENTRO = 0.00130107
eigenvalues EBANDS = -2512.90600551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75397597 eV
energy without entropy = -417.75527705 energy(sigma->0) = -417.75440966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4273
total energy-change (2. order) :-0.1966660E-03 (-0.1922893E-06)
number of electron 674.0000014 magnetization -0.0037735
augmentation part 200.1787251 magnetization -0.0020783
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.157010 electrons x Angstroem
Tr[quadrupol] -14401.293482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000721 eV
added-field ion interaction -9.400949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50514E-03 rms(broyden)= 0.50451E-03
rms(prec ) = 0.64401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
12.1175 9.0681 3.4534 2.3771 2.3771 2.1241 1.4173 1.4173 1.6770 1.6770
1.0545 1.0545 0.8999 0.7818 0.6960 0.6439 0.6439 0.5977 0.5650 0.4902
0.4598 0.4598 0.1065 0.4117 0.1921 0.1633 0.1693 0.1680 0.1680 0.3794
0.3721 0.3343 0.3295 0.3014 0.3014 0.3122 0.2792 0.2370 0.2418 0.2460
0.2695 0.2562 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.25051095
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399259.62110938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52905694
PAW double counting = 61841.57075585 -60220.55707159
entropy T*S EENTRO = 0.00130379
eigenvalues EBANDS = -2512.27089992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75417264 eV
energy without entropy = -417.75547643 energy(sigma->0) = -417.75460724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.1052774E-03 (-0.1211462E-06)
number of electron 674.0000014 magnetization -0.0044284
augmentation part 200.1787180 magnetization -0.0025872
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.157613 electrons x Angstroem
Tr[quadrupol] -14401.251626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000727 eV
added-field ion interaction -10.377578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46048E-03 rms(broyden)= 0.45979E-03
rms(prec ) = 0.59471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
12.1537 9.1652 3.6240 2.6283 2.5129 1.9323 1.8158 1.8158 1.4074 1.4074
1.0678 1.0678 0.9255 0.8766 0.7006 0.6957 0.6382 0.6382 0.5859 0.5417
0.5417 0.1060 0.4028 0.4028 0.4053 0.3778 0.1919 0.1632 0.1692 0.1681
0.1681 0.3587 0.3304 0.3304 0.2996 0.2996 0.3040 0.2802 0.2357 0.2416
0.2462 0.2695 0.2570 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.27387589
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399259.78863147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52922951
PAW double counting = 61841.57562995 -60220.56206895
entropy T*S EENTRO = 0.00130488
eigenvalues EBANDS = -2511.12689845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75427792 eV
energy without entropy = -417.75558280 energy(sigma->0) = -417.75471288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) :-0.9002277E-04 (-0.7717716E-07)
number of electron 674.0000014 magnetization -0.0005693
augmentation part 200.1787250 magnetization 0.0012558
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.158034 electrons x Angstroem
Tr[quadrupol] -14401.207759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000731 eV
added-field ion interaction -11.348351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37770E-03 rms(broyden)= 0.37687E-03
rms(prec ) = 0.46403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
11.2153 4.1781 4.1781 2.8705 2.0141 1.7914 1.4596 1.4596 1.1343 1.1343
1.0830 1.0830 0.7627 0.7627 0.6958 0.6620 0.6267 0.6267 0.0891 0.5192
0.4729 0.1632 0.1674 0.1674 0.1675 0.4008 0.3819 0.3819 0.3348 0.3253
0.3253 0.3068 0.3002 0.2733 0.2733 0.2449 0.2449 0.2691 0.2603 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.30309888
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399259.90340227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52929127
PAW double counting = 61841.57505044 -60220.56163691
entropy T*S EENTRO = 0.00130469
eigenvalues EBANDS = -2510.04135476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75436794 eV
energy without entropy = -417.75567263 energy(sigma->0) = -417.75480284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4589
total energy-change (2. order) :-0.5946982E-04 (-0.1493369E-06)
number of electron 674.0000014 magnetization -0.0008505
augmentation part 200.1786567 magnetization -0.0000732
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.157000 electrons x Angstroem
Tr[quadrupol] -14401.545721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000721 eV
added-field ion interaction -4.716072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10656E-02 rms(broyden)= 0.10652E-02
rms(prec ) = 0.15645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
11.3214 4.0488 4.0488 2.9708 2.0669 2.0669 1.5467 1.5467 1.1949 1.1949
1.1569 1.1569 0.0270 0.7451 0.7451 0.7241 0.6725 0.6725 0.6556 0.6072
0.5461 0.4862 0.1633 0.1649 0.1676 0.1676 0.3975 0.3853 0.3681 0.3359
0.3278 0.3186 0.3045 0.3045 0.2421 0.2455 0.2543 0.2585 0.2684 0.2752
0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93538769
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399260.06784691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52970422
PAW double counting = 61841.64050662 -60220.62733032
entropy T*S EENTRO = 0.00131014
eigenvalues EBANDS = -2516.50943958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75442741 eV
energy without entropy = -417.75573755 energy(sigma->0) = -417.75486412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) :-0.3559206E-04 (-0.7203508E-08)
number of electron 674.0000014 magnetization -0.0000554
augmentation part 200.1786586 magnetization 0.0007520
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.156716 electrons x Angstroem
Tr[quadrupol] -14401.710905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000719 eV
added-field ion interaction -1.434452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80555E-03 rms(broyden)= 0.80516E-03
rms(prec ) = 0.11971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
11.4277 4.1940 4.1940 3.4798 2.3128 2.1123 1.7244 1.4948 1.1458 1.1458
1.1260 1.1260 0.8325 0.8325 0.7107 0.7107 0.6884 0.6884 0.0269 0.6239
0.5718 0.5467 0.4530 0.1633 0.1650 0.1676 0.1676 0.3986 0.3834 0.3834
0.3376 0.3273 0.3191 0.3050 0.3050 0.2437 0.2437 0.2782 0.2547 0.2586
0.2684 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21701014
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399260.04318553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52962246
PAW double counting = 61841.62798298 -60220.61469326
entropy T*S EENTRO = 0.00130867
eigenvalues EBANDS = -2519.81578918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75446300 eV
energy without entropy = -417.75577167 energy(sigma->0) = -417.75489922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.3707965E-04 (-0.9721111E-08)
number of electron 674.0000014 magnetization -0.0005587
augmentation part 200.1786286 magnetization -0.0000594
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.157272 electrons x Angstroem
Tr[quadrupol] -14401.759086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000724 eV
added-field ion interaction -0.501060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13938E-03 rms(broyden)= 0.13688E-03
rms(prec ) = 0.15743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
11.5232 4.6104 4.6104 3.4833 2.3151 2.0103 2.0103 1.5199 1.1358 1.1358
1.0950 1.0950 0.9508 0.8393 0.8393 0.0090 0.7232 0.6849 0.6849 0.5964
0.5964 0.5461 0.4929 0.4558 0.1633 0.1675 0.1675 0.1651 0.3978 0.3875
0.3725 0.3391 0.3218 0.3107 0.3062 0.2986 0.2436 0.2436 0.2782 0.2728
0.2674 0.2533 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15039720
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399260.05927733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52965512
PAW double counting = 61841.62094674 -60220.60759105
entropy T*S EENTRO = 0.00130383
eigenvalues EBANDS = -2520.73321533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75450008 eV
energy without entropy = -417.75580391 energy(sigma->0) = -417.75493469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.5896109E-04 (-0.5080246E-07)
number of electron 674.0000014 magnetization -0.0014206
augmentation part 200.1786012 magnetization -0.0009329
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.158118 electrons x Angstroem
Tr[quadrupol] -14401.761956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000731 eV
added-field ion interaction -0.503756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77993E-03 rms(broyden)= 0.77948E-03
rms(prec ) = 0.11399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
11.5761 4.9721 4.9721 3.4684 2.3073 2.1133 2.1133 1.5287 1.1551 1.1551
1.1523 1.1523 1.1057 0.8477 0.8477 0.0063 0.7198 0.6886 0.6886 0.6304
0.6304 0.5911 0.5397 0.4650 0.1633 0.1675 0.1675 0.1651 0.3986 0.3738
0.3738 0.3648 0.3384 0.3221 0.3098 0.3063 0.2959 0.2433 0.2437 0.2792
0.2729 0.2677 0.2536 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14769325
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399260.11051617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52966949
PAW double counting = 61841.59736315 -60220.58410592
entropy T*S EENTRO = 0.00130065
eigenvalues EBANDS = -2520.67924423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75455904 eV
energy without entropy = -417.75585969 energy(sigma->0) = -417.75499259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2990
total energy-change (2. order) :-0.3764082E-04 (-0.3244282E-07)
number of electron 674.0000014 magnetization 0.0003719
augmentation part 200.1786027 magnetization 0.0009990
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.158611 electrons x Angstroem
Tr[quadrupol] -14401.740115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000736 eV
added-field ion interaction -0.978564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94092E-03 rms(broyden)= 0.94058E-03
rms(prec ) = 0.13833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
11.2354 4.0733 3.1943 2.6422 2.2682 2.0532 2.0532 1.5646 1.1796 1.0846
1.0846 1.0832 0.7822 0.7822 0.0060 0.7477 0.7028 0.6341 0.5890 0.5083
0.5083 0.4789 0.4244 0.1638 0.1658 0.1672 0.3883 0.3883 0.3521 0.3521
0.3340 0.3077 0.3077 0.2975 0.2445 0.2445 0.2735 0.2715 0.2540 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67288075
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399260.14687669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52965855
PAW double counting = 61841.57148848 -60220.55833284
entropy T*S EENTRO = 0.00130002
eigenvalues EBANDS = -2520.16799568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75459668 eV
energy without entropy = -417.75589670 energy(sigma->0) = -417.75503002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) : 0.3911111E-05 (-0.4437954E-08)
number of electron 674.0000014 magnetization 0.0003719
augmentation part 200.1786027 magnetization 0.0009990
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.158750 electrons x Angstroem
Tr[quadrupol] -14401.717708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000737 eV
added-field ion interaction -1.453074 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19836945
Ewald energy TEWEN = 349332.39264741
-Hartree energ DENC = -399260.18865204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52979824
PAW double counting = 61841.58511100 -60220.57197032
entropy T*S EENTRO = 0.00129990
eigenvalues EBANDS = -2519.65182974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75459277 eV
energy without entropy = -417.75589267 energy(sigma->0) = -417.75502607
--------------------------------------------------------------------------------------------------------
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 -73.8081 2 -73.8077 3 -73.8106 4 -73.8013 5 -73.7992
6 -73.7840 7 -73.8019 8 -73.7985 9 -73.7867 10 -73.7990
11 -73.8015 12 -73.8018 13 -73.7857 14 -73.7987 15 -73.7993
16 -73.7775 17 -74.3369 18 -74.3300 19 -74.3444 20 -74.3350
21 -74.3352 22 -74.3354 23 -74.3319 24 -74.3070 25 -74.3339
26 -74.3391 27 -74.3315 28 -74.3097 29 -74.3478 30 -74.3412
31 -74.3047 32 -74.3425 33 -74.3442 34 -74.3350 35 -74.3544
36 -74.3393 37 -74.3331 38 -74.3406 39 -74.3399 40 -74.3330
41 -74.3338 42 -74.3454 43 -74.3402 44 -74.3382 45 -74.3346
46 -74.3425 47 -74.3361 48 -74.3287 49 -73.8886 50 -73.8037
51 -74.1462 52 -73.8122 53 -73.8048 54 -73.8308 55 -73.8031
56 -73.8453 57 -73.8081 58 -73.8099 59 -73.8259 60 -73.8384
61 -73.8404 62 -73.8210 63 -73.8474 64 -73.8391 65 -40.8701
66 -40.4504 67 -39.6325 68 -40.6306 69 -77.5270 70 -77.0261
71 -76.1737 72 -76.7225 73 -94.7971
E-fermi : -0.1596 XC(G=0): -5.1616 alpha+bet : -5.3860
Fermi energy: -0.1595545849
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5329 1.00000
2 -21.9757 1.00000
3 -21.3171 1.00000
4 -20.6927 1.00000
5 -10.4764 1.00000
6 -9.7785 1.00000
7 -9.6004 1.00000
8 -9.4691 1.00000
9 -8.3975 1.00000
10 -7.9536 1.00000
11 -7.9407 1.00000
12 -7.9371 1.00000
13 -7.9362 1.00000
14 -7.9330 1.00000
15 -7.9315 1.00000
16 -7.3383 1.00000
17 -7.2508 1.00000
18 -7.2387 1.00000
19 -7.0335 1.00000
20 -7.0085 1.00000
21 -7.0039 1.00000
22 -6.9372 1.00000
23 -6.8678 1.00000
24 -6.8633 1.00000
25 -6.8622 1.00000
26 -6.8350 1.00000
27 -6.8280 1.00000
28 -6.8277 1.00000
29 -6.8249 1.00000
30 -6.8232 1.00000
31 -6.7266 1.00000
32 -6.6099 1.00000
33 -6.5236 1.00000
34 -6.4074 1.00000
35 -6.4005 1.00000
36 -6.3968 1.00000
37 -6.1158 1.00000
38 -6.1032 1.00000
39 -6.1019 1.00000
40 -6.1015 1.00000
41 -6.0990 1.00000
42 -6.0975 1.00000
43 -6.0956 1.00000
44 -6.0918 1.00000
45 -6.0848 1.00000
46 -6.0828 1.00000
47 -6.0811 1.00000
48 -6.0797 1.00000
49 -6.0780 1.00000
50 -6.0774 1.00000
51 -6.0726 1.00000
52 -5.9822 1.00000
53 -5.9736 1.00000
54 -5.9729 1.00000
55 -5.9545 1.00000
56 -5.9358 1.00000
57 -5.9309 1.00000
58 -5.9259 1.00000
59 -5.9256 1.00000
60 -5.9232 1.00000
61 -5.7898 1.00000
62 -5.7347 1.00000
63 -5.7297 1.00000
64 -5.7277 1.00000
65 -5.7250 1.00000
66 -5.7169 1.00000
67 -5.6426 1.00000
68 -5.6128 1.00000
69 -5.6075 1.00000
70 -5.6053 1.00000
71 -5.6019 1.00000
72 -5.6011 1.00000
73 -5.5632 1.00000
74 -5.2628 1.00000
75 -5.2560 1.00000
76 -5.2512 1.00000
77 -5.2490 1.00000
78 -5.2466 1.00000
79 -5.2458 1.00000
80 -5.1660 1.00000
81 -5.1417 1.00000
82 -5.1366 1.00000
83 -5.1052 1.00000
84 -5.0904 1.00000
85 -5.0883 1.00000
86 -5.0858 1.00000
87 -5.0836 1.00000
88 -5.0632 1.00000
89 -5.0518 1.00000
90 -5.0484 1.00000
91 -5.0474 1.00000
92 -5.0442 1.00000
93 -5.0401 1.00000
94 -5.0366 1.00000
95 -4.8108 1.00000
96 -4.6423 1.00000
97 -4.6301 1.00000
98 -4.6263 1.00000
99 -4.6187 1.00000
100 -4.6171 1.00000
101 -4.6078 1.00000
102 -4.5941 1.00000
103 -4.5887 1.00000
104 -4.5868 1.00000
105 -4.5819 1.00000
106 -4.5785 1.00000
107 -4.5766 1.00000
108 -4.5748 1.00000
109 -4.5734 1.00000
110 -4.5714 1.00000
111 -4.5683 1.00000
112 -4.5581 1.00000
113 -4.5213 1.00000
114 -4.4489 1.00000
115 -4.4481 1.00000
116 -4.4434 1.00000
117 -4.4401 1.00000
118 -4.4362 1.00000
119 -4.3972 1.00000
120 -4.2603 1.00000
121 -4.1660 1.00000
122 -4.1623 1.00000
123 -4.1583 1.00000
124 -4.1501 1.00000
125 -4.1473 1.00000
126 -4.1444 1.00000
127 -4.1417 1.00000
128 -4.1388 1.00000
129 -4.0967 1.00000
130 -4.0694 1.00000
131 -4.0647 1.00000
132 -4.0509 1.00000
133 -4.0117 1.00000
134 -4.0018 1.00000
135 -3.9975 1.00000
136 -3.9962 1.00000
137 -3.9909 1.00000
138 -3.9893 1.00000
139 -3.9659 1.00000
140 -3.8601 1.00000
141 -3.8510 1.00000
142 -3.8458 1.00000
143 -3.8448 1.00000
144 -3.8428 1.00000
145 -3.8396 1.00000
146 -3.8345 1.00000
147 -3.8315 1.00000
148 -3.8184 1.00000
149 -3.7280 1.00000
150 -3.7265 1.00000
151 -3.6157 1.00000
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154 -3.6086 1.00000
155 -3.6031 1.00000
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159 -3.5330 1.00000
160 -3.5025 1.00000
161 -3.3748 1.00000
162 -3.3615 1.00000
163 -3.3593 1.00000
164 -3.3582 1.00000
165 -3.3567 1.00000
166 -3.3502 1.00000
167 -3.2890 1.00000
168 -3.2712 1.00000
169 -3.2595 1.00000
170 -3.2588 1.00000
171 -3.2513 1.00000
172 -3.2440 1.00000
173 -3.2378 1.00000
174 -3.2369 1.00000
175 -3.1936 1.00000
176 -3.1884 1.00000
177 -3.1815 1.00000
178 -3.1770 1.00000
179 -3.1701 1.00000
180 -3.1670 1.00000
181 -3.1664 1.00000
182 -3.1661 1.00000
183 -3.1625 1.00000
184 -3.1619 1.00000
185 -3.1604 1.00000
186 -3.1581 1.00000
187 -3.1519 1.00000
188 -3.1512 1.00000
189 -3.1490 1.00000
190 -3.1465 1.00000
191 -3.1446 1.00000
192 -3.1430 1.00000
193 -3.1410 1.00000
194 -3.1264 1.00000
195 -3.0478 1.00000
196 -3.0290 1.00000
197 -3.0275 1.00000
198 -3.0224 1.00000
199 -3.0193 1.00000
200 -3.0168 1.00000
201 -3.0133 1.00000
202 -2.9743 1.00000
203 -2.9733 1.00000
204 -2.9612 1.00000
205 -2.9514 1.00000
206 -2.9476 1.00000
207 -2.9198 1.00000
208 -2.9067 1.00000
209 -2.8745 1.00000
210 -2.8741 1.00000
211 -2.8599 1.00000
212 -2.8406 1.00000
213 -2.8378 1.00000
214 -2.8346 1.00000
215 -2.8253 1.00000
216 -2.8072 1.00000
217 -2.7646 1.00000
218 -2.5609 1.00000
219 -2.4706 1.00000
220 -2.4659 1.00000
221 -2.4587 1.00000
222 -2.4580 1.00000
223 -2.4527 1.00000
224 -2.4452 1.00000
225 -2.3834 1.00000
226 -2.3825 1.00000
227 -2.3795 1.00000
228 -2.3789 1.00000
229 -2.3758 1.00000
230 -2.3731 1.00000
231 -2.3195 1.00000
232 -2.3167 1.00000
233 -2.3110 1.00000
234 -2.2825 1.00000
235 -2.2697 1.00000
236 -2.2503 1.00000
237 -2.1871 1.00000
238 -2.1818 1.00000
239 -2.1735 1.00000
240 -2.1714 1.00000
241 -2.1703 1.00000
242 -2.1526 1.00000
243 -2.1009 1.00000
244 -2.0973 1.00000
245 -2.0946 1.00000
246 -2.0921 1.00000
247 -2.0833 1.00000
248 -2.0004 1.00000
249 -1.8115 1.00000
250 -1.8076 1.00000
251 -1.8032 1.00000
252 -1.7806 1.00000
253 -1.7791 1.00000
254 -1.7773 1.00000
255 -1.7595 1.00000
256 -1.7443 1.00000
257 -1.7395 1.00000
258 -1.7258 1.00000
259 -1.7133 1.00000
260 -1.7094 1.00000
261 -1.7077 1.00000
262 -1.7042 1.00000
263 -1.6900 1.00000
264 -1.6860 1.00000
265 -1.6825 1.00000
266 -1.6779 1.00000
267 -1.6741 1.00000
268 -1.6728 1.00000
269 -1.5130 1.00000
270 -1.5100 1.00000
271 -1.5081 1.00000
272 -1.4947 1.00000
273 -1.4828 1.00000
274 -1.4810 1.00000
275 -1.4610 1.00000
276 -1.4555 1.00000
277 -1.4471 1.00000
278 -1.4421 1.00000
279 -1.4360 1.00000
280 -1.4147 1.00000
281 -1.3967 1.00000
282 -1.3914 1.00000
283 -1.3860 1.00000
284 -1.3820 1.00000
285 -1.3733 1.00000
286 -1.3482 1.00000
287 -1.3391 1.00000
288 -1.2304 1.00000
289 -1.2295 1.00000
290 -1.2153 1.00000
291 -1.2136 1.00000
292 -1.2126 1.00000
293 -1.2067 1.00000
294 -1.2061 1.00000
295 -1.1245 1.00000
296 -1.1210 1.00000
297 -1.1097 1.00000
298 -0.9260 1.00000
299 -0.9199 1.00000
300 -0.8944 1.00000
301 -0.7313 1.00000
302 -0.7238 1.00000
303 -0.7030 1.00000
304 -0.6999 1.00000
305 -0.6975 1.00000
306 -0.6950 1.00000
307 -0.6398 1.00000
308 -0.6362 1.00000
309 -0.6124 1.00000
310 -0.5040 1.00000
311 -0.4990 1.00000
312 -0.4946 1.00000
313 -0.4876 1.00000
314 -0.4847 1.00000
315 -0.4205 1.00000
316 -0.3843 1.00000
317 -0.3722 1.00000
318 -0.3199 1.00003
319 -0.2990 1.00029
320 -0.2971 1.00035
321 -0.2899 1.00071
322 -0.1911 0.93341
323 -0.1804 0.82132
324 -0.1390 0.18226
325 -0.1351 0.13598
326 -0.1219 0.02303
327 -0.1204 0.01418
328 -0.1194 0.00936
329 -0.1182 0.00356
330 -0.1166 -0.00358
331 -0.1134 -0.01507
332 -0.1113 -0.02114
333 -0.1096 -0.02505
334 -0.1069 -0.02985
335 -0.0864 -0.02928
336 -0.0714 -0.01589
337 -0.0690 -0.01400
338 -0.0662 -0.01199
339 0.0826 -0.00000
340 0.0965 -0.00000
341 0.1016 -0.00000
342 0.1062 -0.00000
343 0.1131 -0.00000
344 0.1176 -0.00000
345 0.1203 -0.00000
346 0.1206 -0.00000
347 0.1330 -0.00000
348 0.1351 -0.00000
349 0.1392 -0.00000
350 0.1419 -0.00000
351 0.1441 -0.00000
352 0.1478 -0.00000
353 0.2782 -0.00000
354 0.4054 -0.00000
355 0.4102 -0.00000
356 0.4236 -0.00000
357 0.4596 -0.00000
358 0.4597 -0.00000
359 0.4602 -0.00000
360 0.5354 -0.00000
361 0.7794 -0.00000
362 0.7840 -0.00000
363 0.8320 -0.00000
364 1.1401 -0.00000
365 1.8957 0.00000
366 1.8996 0.00000
367 1.9013 0.00000
368 1.9033 0.00000
369 1.9048 0.00000
370 1.9054 0.00000
371 2.1558 0.00000
372 2.1697 0.00000
373 2.2024 0.00000
374 2.2063 0.00000
375 2.2201 0.00000
376 2.2318 0.00000
377 2.2381 0.00000
378 2.2499 0.00000
379 2.3773 0.00000
380 2.4287 0.00000
381 2.4323 0.00000
382 2.4426 0.00000
383 2.4476 0.00000
384 2.4548 0.00000
385 2.4877 0.00000
386 2.5755 0.00000
387 2.5818 0.00000
388 2.6117 0.00000
389 2.9050 0.00000
390 2.9117 0.00000
391 2.9196 0.00000
392 3.5140 0.00000
393 3.5377 0.00000
394 3.5430 0.00000
395 3.5512 0.00000
396 3.5699 0.00000
397 3.6473 0.00000
398 4.1361 0.00000
399 4.3117 0.00000
400 4.3914 0.00000
401 4.5030 0.00000
402 4.5268 0.00000
403 4.5857 0.00000
404 4.7292 0.00000
405 5.0159 0.00000
406 5.2131 0.00000
407 5.2469 0.00000
408 5.3450 0.00000
409 5.3685 0.00000
410 5.4030 0.00000
411 5.4173 0.00000
412 5.4303 0.00000
413 5.4593 0.00000
414 5.5461 0.00000
415 5.6954 0.00000
416 5.7806 0.00000
417 5.8333 0.00000
418 5.9101 0.00000
419 5.9198 0.00000
420 5.9457 0.00000
421 5.9834 0.00000
422 6.0694 0.00000
423 6.1070 0.00000
424 6.2479 0.00000
425 6.3112 0.00000
426 6.4104 0.00000
427 6.4401 0.00000
428 6.4470 0.00000
429 6.4875 0.00000
430 6.5290 0.00000
431 6.5990 0.00000
432 6.7477 0.00000
433 6.7776 0.00000
434 6.8173 0.00000
435 6.8731 0.00000
436 6.9099 0.00000
437 6.9628 0.00000
438 7.0199 0.00000
439 7.0571 0.00000
440 7.1531 0.00000
441 7.1848 0.00000
442 7.2135 0.00000
443 7.2287 0.00000
444 7.2473 0.00000
445 7.2574 0.00000
446 7.2750 0.00000
447 7.3359 0.00000
448 7.4810 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.5329 1.00000
2 -21.9756 1.00000
3 -21.3169 1.00000
4 -20.6926 1.00000
5 -10.4763 1.00000
6 -9.6039 1.00000
7 -9.5319 1.00000
8 -9.4683 1.00000
9 -8.8540 1.00000
10 -8.2490 1.00000
11 -8.2408 1.00000
12 -8.1574 1.00000
13 -7.5279 1.00000
14 -7.3655 1.00000
15 -7.3528 1.00000
16 -7.2832 1.00000
17 -7.2247 1.00000
18 -7.0542 1.00000
19 -7.0312 1.00000
20 -7.0116 1.00000
21 -7.0030 1.00000
22 -6.9854 1.00000
23 -6.8667 1.00000
24 -6.8377 1.00000
25 -6.7972 1.00000
26 -6.7754 1.00000
27 -6.6802 1.00000
28 -6.6763 1.00000
29 -6.6338 1.00000
30 -6.6180 1.00000
31 -6.6152 1.00000
32 -6.6078 1.00000
33 -6.5249 1.00000
34 -6.4965 1.00000
35 -6.4892 1.00000
36 -6.4646 1.00000
37 -6.4003 1.00000
38 -6.3971 1.00000
39 -6.3693 1.00000
40 -6.2934 1.00000
41 -6.2787 1.00000
42 -6.2749 1.00000
43 -6.2530 1.00000
44 -6.2478 1.00000
45 -6.1442 1.00000
46 -6.1312 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.62945
E6 (eV) : -19.8815
E8 (eV) : -17.7480
% 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 384955.08298384250.85719************ -190.46136 266.31954 122.75044
Hartree395194.00418394619.92262************ -70.41284 193.76556 166.90806
E(xc) -2990.50216 -2991.21063 -3010.31779 -0.46276 0.22357 -0.27419
Local ************************798242.92726 235.32560 -453.32325 -296.75175
n-local 308.28557 309.57682 244.69537 -0.76528 0.42290 -0.75012
augment 3335.88127 3337.39894 3450.39034 1.19773 -0.78847 0.43450
Kinetic 9851.77297 9857.90843 10172.24599 23.49897 -5.25672 8.96249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59848 -39.53957 -26.56278 -0.00016 -0.02053 -0.03315
-------------------------------------------------------------------------------------
Total -66.92929 -64.68803 -0.16278 -2.08010 1.34260 1.24627
in kB -34.67319 -33.51208 -0.08433 -1.07761 0.69555 0.64564
external pressure = -22.76 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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0.745E+00 -.400E-01 0.286E+04 -.748E+00 0.451E-01 -.286E+04 -.306E-02 -.413E-02 -.914E+00 -.365E-03 -.681E-04 -.176E-01
0.424E-01 -.176E+01 0.106E+04 -.434E-01 0.174E+01 -.106E+04 0.123E-01 0.242E-01 -.533E+00 0.202E-02 0.146E-02 -.563E-01
-.517E+00 0.250E+00 0.106E+04 0.542E+00 -.247E+00 -.106E+04 -.213E-01 -.193E-01 -.509E+00 -.132E-03 -.212E-02 -.570E-01
-.180E+01 -.148E+01 0.105E+04 0.179E+01 0.148E+01 -.105E+04 0.952E-02 -.674E-02 -.545E+00 0.590E-04 0.188E-03 -.562E-01
0.521E+01 -.246E+01 0.105E+04 -.521E+01 0.245E+01 -.105E+04 -.306E-01 0.368E-01 -.545E+00 -.399E-03 0.525E-03 -.575E-01
-.123E+01 0.241E+01 0.106E+04 0.120E+01 -.239E+01 -.106E+04 0.419E-01 -.179E-01 -.523E+00 0.213E-02 0.456E-03 -.565E-01
0.183E+01 0.548E+01 0.106E+04 -.183E+01 -.545E+01 -.106E+04 0.234E-01 -.643E-01 -.542E+00 -.186E-03 -.393E-03 -.576E-01
0.124E+01 0.584E+00 0.106E+04 -.122E+01 -.547E+00 -.106E+04 -.209E-01 -.349E-01 -.506E+00 -.224E-02 0.621E-03 -.570E-01
0.295E+01 0.202E+01 0.105E+04 -.285E+01 -.196E+01 -.105E+04 -.117E+00 -.753E-01 -.591E+00 -.236E-02 -.139E-02 -.578E-01
-.302E+01 0.268E+00 0.106E+04 0.301E+01 -.241E+00 -.106E+04 0.379E-02 -.480E-01 -.518E+00 0.396E-03 -.214E-02 -.565E-01
-.665E-01 -.386E+01 0.106E+04 0.703E-01 0.384E+01 -.106E+04 -.146E-01 0.135E-01 -.544E+00 -.191E-02 0.170E-02 -.564E-01
-.166E+01 -.262E+01 0.106E+04 0.164E+01 0.261E+01 -.106E+04 0.656E-01 0.267E-01 -.520E+00 0.134E-03 0.488E-03 -.570E-01
0.170E+01 -.445E+01 0.106E+04 -.171E+01 0.437E+01 -.106E+04 0.116E-01 0.972E-01 -.560E+00 -.169E-03 0.288E-02 -.565E-01
-.219E+01 0.111E+01 0.106E+04 0.219E+01 -.109E+01 -.106E+04 0.434E-02 0.133E-01 -.565E+00 0.646E-04 -.251E-02 -.568E-01
0.104E+00 0.201E+01 0.106E+04 -.112E+00 -.199E+01 -.106E+04 -.105E-01 -.363E-01 -.535E+00 0.222E-02 0.749E-03 -.563E-01
-.268E+01 0.395E+01 0.106E+04 0.259E+01 -.391E+01 -.106E+04 0.106E+00 -.472E-01 -.559E+00 0.248E-02 -.143E-02 -.567E-01
-.223E+00 -.414E+00 0.106E+04 0.242E+00 0.432E+00 -.106E+04 0.648E-02 -.304E-01 -.524E+00 -.211E-02 0.890E-03 -.568E-01
-.823E+00 0.136E+02 -.757E+03 0.614E+00 -.135E+02 0.757E+03 0.229E+00 -.115E+00 0.185E+00 0.193E-02 -.577E-03 -.566E-01
0.109E+02 -.152E+02 -.772E+03 -.109E+02 0.151E+02 0.772E+03 0.250E-02 0.177E+00 0.250E+00 0.160E-03 0.237E-02 -.568E-01
0.175E+02 0.912E+01 -.786E+03 -.173E+02 -.898E+01 0.786E+03 -.257E+00 -.159E+00 0.139E+00 -.962E-03 -.349E-03 -.572E-01
0.793E+01 -.631E+01 -.779E+03 -.792E+01 0.632E+01 0.778E+03 -.246E-01 -.653E-03 0.469E+00 0.124E-03 0.116E-02 -.566E-01
-.333E+01 0.148E+02 -.773E+03 0.338E+01 -.148E+02 0.773E+03 -.495E-01 -.323E-01 0.543E+00 0.265E-02 -.501E-03 -.569E-01
-.755E+00 -.752E-01 -.786E+03 0.776E+00 0.809E-01 0.786E+03 -.192E-01 -.244E-02 0.492E+00 0.165E-02 0.628E-03 -.559E-01
0.397E+01 0.136E+02 -.776E+03 -.397E+01 -.136E+02 0.776E+03 -.432E-02 -.769E-02 0.465E+00 0.614E-03 -.625E-03 -.567E-01
0.492E+01 -.617E+01 -.779E+03 -.487E+01 0.617E+01 0.779E+03 -.469E-01 0.471E-02 0.538E+00 0.106E-02 0.203E-02 -.571E-01
-.104E+02 -.706E+01 -.777E+03 0.104E+02 0.705E+01 0.776E+03 0.690E-02 0.706E-02 0.485E+00 -.230E-03 -.871E-03 -.560E-01
-.143E+02 0.884E+01 -.753E+03 0.143E+02 -.890E+01 0.753E+03 -.346E-02 0.717E-01 0.539E+00 0.834E-03 -.210E-02 -.571E-01
-.836E+01 -.137E+02 -.749E+03 0.836E+01 0.137E+02 0.748E+03 0.237E-01 -.134E-01 0.434E+00 -.493E-04 0.207E-03 -.562E-01
-.160E+01 0.393E+01 -.776E+03 0.162E+01 -.397E+01 0.776E+03 -.275E-01 0.370E-01 0.547E+00 -.178E-02 -.192E-02 -.577E-01
-.498E+01 -.780E+01 -.782E+03 0.497E+01 0.778E+01 0.781E+03 0.407E-02 0.141E-01 0.481E+00 -.112E-02 0.207E-03 -.562E-01
0.308E+01 0.296E+01 -.781E+03 -.312E+01 -.293E+01 0.780E+03 0.434E-01 -.369E-01 0.538E+00 -.264E-02 -.762E-03 -.578E-01
0.738E+00 -.141E+02 -.771E+03 -.798E+00 0.142E+02 0.771E+03 0.639E-01 -.196E-01 0.553E+00 -.159E-02 0.165E-02 -.574E-01
-.377E+01 0.438E+01 -.788E+03 0.377E+01 -.438E+01 0.788E+03 0.100E-01 0.272E-02 0.403E+00 -.621E-03 -.590E-03 -.580E-01
-.417E+02 0.215E+02 -.243E+04 0.423E+02 -.215E+02 0.243E+04 -.545E+00 0.452E-01 0.129E+01 0.112E-02 -.601E-03 -.181E-01
0.378E+01 0.808E+02 -.256E+04 -.359E+01 -.812E+02 0.256E+04 -.190E+00 0.333E+00 0.991E+00 0.175E-02 -.825E-03 -.173E-01
0.594E+02 0.182E+02 -.244E+04 -.595E+02 -.183E+02 0.243E+04 0.488E-01 0.116E+00 0.215E+01 0.683E-03 0.398E-03 -.154E-01
-.325E+02 0.532E+02 -.260E+04 0.326E+02 -.533E+02 0.260E+04 -.741E-02 0.109E-01 0.691E+00 0.571E-03 -.843E-03 -.181E-01
0.107E+02 -.853E+02 -.253E+04 -.106E+02 0.857E+02 0.253E+04 -.186E+00 -.364E+00 0.828E+00 0.664E-04 0.131E-02 -.177E-01
0.498E+01 -.212E+02 -.263E+04 -.499E+01 0.213E+02 0.263E+04 0.882E-02 -.159E-02 0.930E+00 -.568E-03 0.808E-03 -.184E-01
0.431E+02 -.491E+02 -.259E+04 -.433E+02 0.493E+02 0.259E+04 0.135E+00 -.234E+00 0.753E+00 -.252E-04 0.208E-02 -.176E-01
0.123E+01 0.120E+02 -.263E+04 -.123E+01 -.120E+02 0.263E+04 0.118E-02 0.240E-01 0.951E+00 0.117E-02 0.419E-03 -.177E-01
0.336E+02 0.425E+02 -.260E+04 -.338E+02 -.429E+02 0.260E+04 0.187E+00 0.352E+00 0.121E+01 -.687E-03 -.936E-03 -.168E-01
0.381E+02 0.659E+01 -.260E+04 -.385E+02 -.657E+01 0.260E+04 0.371E+00 -.163E-01 0.108E+01 -.115E-02 0.128E-05 -.169E-01
-.582E+01 0.164E+02 -.263E+04 0.580E+01 -.164E+02 0.263E+04 0.186E-01 0.371E-02 0.973E+00 -.164E-02 -.943E-03 -.178E-01
-.534E+02 0.993E+01 -.258E+04 0.534E+02 -.991E+01 0.258E+04 -.364E-01 -.132E-01 0.828E+00 -.672E-03 -.992E-03 -.173E-01
-.550E+01 0.359E+01 -.263E+04 0.549E+01 -.366E+01 0.263E+04 0.415E-02 0.677E-01 0.987E+00 0.578E-03 -.415E-03 -.168E-01
-.453E+02 -.569E+02 -.258E+04 0.453E+02 0.569E+02 0.257E+04 0.207E-01 0.573E-01 0.523E+00 -.194E-03 -.527E-04 -.167E-01
-.635E+00 -.311E+02 -.262E+04 0.670E+00 0.311E+02 0.262E+04 -.340E-01 0.331E-01 0.967E+00 -.119E-02 -.140E-03 -.174E-01
-.994E+01 -.206E+02 -.263E+04 0.990E+01 0.206E+02 0.262E+04 0.366E-01 0.231E-02 0.980E+00 0.152E-03 0.703E-03 -.168E-01
-.497E+02 0.873E+02 -.284E+03 0.535E+02 -.933E+02 0.283E+03 -.405E+01 0.666E+01 0.400E+00 0.984E-04 -.887E-04 0.159E-02
-.494E+02 -.642E+02 -.260E+03 0.525E+02 0.684E+02 0.258E+03 -.366E+01 -.513E+01 0.324E+01 0.857E-04 0.485E-04 0.152E-02
-.319E+02 -.163E+00 -.316E+03 0.384E+02 0.523E+00 0.318E+03 -.659E+01 -.445E+00 -.177E+01 0.276E-03 0.141E-04 0.165E-02
0.552E+02 -.780E+02 -.327E+03 -.592E+02 0.855E+02 0.328E+03 0.376E+01 -.731E+01 -.174E+01 -.137E-03 0.286E-03 0.167E-02
-.466E+01 0.239E+02 -.172E+04 -.266E+02 -.170E+02 0.174E+04 0.322E+02 -.663E+01 -.176E+02 0.528E-03 -.238E-04 0.993E-02
0.143E+03 0.650E+02 -.187E+04 -.159E+03 -.103E+03 0.186E+04 0.158E+02 0.376E+02 0.565E+01 -.111E-04 -.202E-03 0.105E-01
-.308E+03 0.238E+02 -.141E+04 0.352E+03 -.235E+02 0.139E+04 -.455E+02 -.670E+00 0.136E+02 0.202E-03 -.335E-04 0.983E-02
0.140E+03 -.257E+03 -.140E+04 -.164E+03 0.306E+03 0.141E+04 0.222E+02 -.465E+02 -.112E+02 -.191E-04 0.183E-03 0.100E-01
0.840E+02 0.216E+03 -.145E+04 -.875E+02 -.221E+03 0.145E+04 0.631E+01 0.366E+01 -.290E+01 0.155E-03 -.480E-04 0.997E-02
-----------------------------------------------------------------------------------------------
-.203E+02 0.186E+02 0.162E+02 0.711E-13 -.199E-12 0.166E-10 0.203E+02 -.186E+02 -.139E+02 0.116E-02 0.689E-04 -.231E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08663 6.40205 29.03084 -0.003720 0.004682 0.046824
9.70140 8.80124 29.03063 -0.000501 -0.003015 0.042253
8.31623 6.40202 29.03112 0.003868 0.006855 0.045943
6.92957 8.80207 29.02760 -0.003585 0.004402 0.029703
12.47208 4.00044 29.03149 0.009660 0.003210 0.072269
11.08496 1.59975 29.02734 0.014671 0.013809 0.045067
9.70128 4.00067 29.02778 0.002104 -0.004349 0.035790
2.77110 1.60044 29.03122 0.003479 0.011904 0.063673
15.24471 8.80414 29.02823 -0.001529 -0.010091 0.043366
13.85862 6.40303 29.03149 -0.001595 -0.011054 0.073952
12.47332 8.80218 29.02799 0.002504 0.002855 0.041530
5.54408 6.40277 29.03176 -0.002620 -0.004790 0.065795
8.31757 1.59973 29.02753 -0.009724 0.008658 0.041729
6.93098 4.00077 29.03163 -0.009186 0.004182 0.061447
5.54496 1.59984 29.03147 -0.011340 0.007483 0.068793
4.15780 4.00114 29.02912 -0.006657 0.000829 0.071523
12.47267 7.19849 2.28044 0.013387 0.004069 -0.157583
11.08906 4.80171 2.27964 0.003268 -0.018083 -0.161515
9.70179 7.20036 2.28567 0.004470 -0.000224 -0.158088
2.77723 4.79615 2.29315 -0.027514 0.023572 -0.183138
11.08540 9.60104 2.27986 0.010457 0.000614 -0.158662
4.15576 2.40553 2.29099 0.014520 -0.040285 -0.178891
2.77429 0.00032 2.27857 -0.005182 0.002667 -0.161998
1.39584 2.40514 2.28653 -0.021456 -0.014317 -0.173710
8.31634 4.80237 2.27874 -0.005809 -0.023396 -0.157578
6.93129 7.20091 2.27943 -0.012822 -0.003582 -0.146463
5.53811 4.79730 2.28871 0.040359 0.014855 -0.183722
4.15781 7.19271 2.28299 0.002358 0.018125 -0.163889
9.70388 2.39751 2.27948 -0.000761 0.026770 -0.151077
8.31736 0.00127 2.27961 -0.016006 -0.015337 -0.161210
6.92275 2.40311 2.28222 0.016320 -0.004413 -0.168008
11.08732 0.00169 2.27822 0.023553 -0.012469 -0.164687
5.53487 3.19858 4.53842 0.020900 -0.007750 0.125772
4.16046 5.58862 4.54505 0.007679 0.025507 0.130670
2.78513 3.20196 4.55251 -0.018978 -0.017519 0.130978
12.47408 5.59655 4.52794 -0.013644 0.006467 0.107456
6.93583 0.79704 4.52139 0.005329 -0.002994 0.074402
11.09237 7.99689 4.52479 0.003089 0.003627 0.080576
4.15954 0.79200 4.52553 -0.001842 -0.014950 0.099516
13.86451 7.99722 4.52055 0.002033 0.006306 0.069230
9.70320 5.59245 4.52815 -0.004680 -0.005227 0.086313
8.32147 3.18945 4.51570 -0.006822 0.004055 0.067176
6.93389 5.59922 4.52225 0.016326 0.008000 0.086888
11.09215 3.19305 4.52134 -0.008548 -0.000983 0.080535
8.31537 7.99662 4.52627 -0.007557 -0.001571 0.080222
1.38613 0.79776 4.52032 -0.001868 -0.009320 0.076839
5.54215 7.99987 4.51851 0.002692 0.002339 0.062521
9.70422 0.79510 4.53107 0.001732 -0.002829 0.065753
6.95702 3.98709 6.78287 -0.002517 -0.019888 -0.055666
5.55638 1.56684 6.81247 0.000858 -0.010672 0.016726
4.16127 3.98093 6.87029 -0.037540 0.011638 0.074028
8.32347 1.58536 6.83191 -0.003534 -0.010135 0.021495
5.55900 6.40635 6.81175 -0.017152 0.016433 0.016385
15.24916 8.79179 6.82420 -0.000925 -0.002816 0.018517
13.85249 6.40349 6.81822 0.002069 0.003845 0.019603
12.47889 8.78771 6.82120 -0.000396 0.003506 0.018459
2.76759 1.56798 6.81470 -0.001802 0.000207 0.024336
12.45690 3.99066 6.81803 -0.005668 -0.001058 0.018083
11.08903 1.58705 6.82422 0.001108 0.001898 0.023153
9.70821 3.98835 6.82635 0.016732 0.002567 0.021871
9.70527 8.78253 6.82244 -0.003703 0.000268 0.014042
8.32319 6.39024 6.83684 0.004563 0.008495 0.035935
6.93354 8.78799 6.82047 -0.000435 -0.000441 0.015321
11.08732 6.39070 6.82496 -0.000936 -0.001604 0.013115
7.23297 3.37121 9.60675 -0.247768 0.657305 -0.171627
7.24661 4.92919 9.19351 -0.554826 -0.926149 0.418349
5.16904 4.14143 9.38318 -0.136297 -0.083935 -0.250946
3.78179 4.90263 9.32595 -0.210099 0.193904 0.024192
6.70289 4.21050 9.66785 0.935447 0.227799 -0.424828
4.19476 4.04570 9.12150 -0.048915 -0.133164 0.020731
8.47507 4.51500 11.75209 -1.234984 -0.371083 0.676531
6.47395 5.73296 12.46110 -1.324291 1.968812 0.524511
7.05463 4.47979 12.17210 2.850201 -1.523025 -0.756598
-----------------------------------------------------------------------------------
total drift: 0.000112 0.000315 -0.012303
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3840396294 eV
energy without entropy= -455.3853395280 energy(sigma->0) = -455.38447293
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.202 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.213 7.201 7.790
4 0.375 0.213 7.203 7.790
5 0.374 0.213 7.202 7.789
6 0.375 0.212 7.204 7.791
7 0.375 0.213 7.202 7.790
8 0.374 0.213 7.202 7.789
9 0.375 0.212 7.204 7.791
10 0.374 0.212 7.202 7.789
11 0.375 0.213 7.202 7.790
12 0.375 0.213 7.202 7.789
13 0.375 0.212 7.204 7.791
14 0.375 0.213 7.202 7.789
15 0.374 0.213 7.202 7.789
16 0.375 0.211 7.203 7.789
17 0.366 0.274 7.197 7.837
18 0.366 0.273 7.198 7.837
19 0.366 0.274 7.197 7.837
20 0.366 0.274 7.197 7.837
21 0.366 0.274 7.197 7.837
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.198 7.837
24 0.365 0.273 7.201 7.839
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.274 7.195 7.835
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.198 7.841
34 0.366 0.275 7.198 7.840
35 0.367 0.277 7.195 7.839
36 0.366 0.275 7.199 7.840
37 0.366 0.274 7.199 7.840
38 0.366 0.274 7.199 7.839
39 0.366 0.275 7.199 7.840
40 0.366 0.275 7.200 7.841
41 0.366 0.273 7.199 7.838
42 0.367 0.276 7.198 7.841
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.199 7.840
45 0.366 0.274 7.200 7.839
46 0.366 0.275 7.198 7.840
47 0.367 0.275 7.199 7.841
48 0.366 0.275 7.200 7.841
49 0.376 0.224 7.215 7.815
50 0.375 0.214 7.211 7.800
51 0.356 0.239 7.168 7.763
52 0.376 0.216 7.205 7.797
53 0.376 0.215 7.213 7.804
54 0.376 0.216 7.201 7.793
55 0.376 0.215 7.211 7.802
56 0.377 0.217 7.200 7.794
57 0.374 0.213 7.209 7.796
58 0.375 0.214 7.209 7.798
59 0.376 0.215 7.202 7.793
60 0.376 0.217 7.202 7.796
61 0.377 0.216 7.201 7.793
62 0.377 0.218 7.204 7.799
63 0.376 0.217 7.200 7.793
64 0.377 0.216 7.201 7.793
65 1.137 0.593 0.335 2.065
66 1.100 0.576 0.315 1.991
67 1.133 0.751 0.337 2.221
68 1.178 0.632 0.354 2.165
69 0.147 0.641 0.000 0.788
70 0.147 0.640 0.000 0.787
71 0.155 0.620 0.000 0.776
72 0.154 0.629 0.000 0.783
73 0.521 0.701 0.113 1.334
--------------------------------------------------
tot 29.38 21.44 462.29 513.11
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): 5903.668
User time (sec): 5094.303
System time (sec): 809.365
Elapsed time (sec): 5909.070
Maximum memory used (kb): 221076.
Average memory used (kb): N/A
Minor page faults: 195515
Major page faults: 0
Voluntary context switches: 3106