./iterations/neb1_max1_image01_iter14_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 20:33:49
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.666 0.667 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 0.416 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.416 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 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.81 26 2.81
23 2.81
5 0.916 0.416 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.80 24 2.81
20 2.82
6 0.916 0.166 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 0.666 0.416 0.999- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.80 29 2.81
18 2.81
8 0.166 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 0.916 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 0.916 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 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.81 21 2.81
17 2.81
12 0.166 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 0.166 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.81
31 2.81
14 0.417 0.416 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80
27 2.81
15 0.417 0.166 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 2.82
16 0.166 0.417 0.999- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.77 14 2.77 27 2.81 20 2.81
22 2.81
17 0.750 0.750 0.079- 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 0.079- 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 0.499 0.079- 36 2.75 34 2.76 22 2.76 24 2.76 27 2.76 28 2.77 35 2.77 18 2.78
17 2.78 16 2.81 5 2.82 10 2.82
21 0.500 1.000 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78
22 2.78 15 2.80 2 2.80 11 2.81
22 0.249 0.250 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 35 2.76 31 2.77 23 2.77
21 2.78 16 2.81 8 2.81 15 2.82
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 8 2.80 2 2.80 4 2.81
24 0.000 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.78 32 2.78
29 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 14 2.80 3 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 0.249 0.499 0.079- 43 2.75 20 2.76 34 2.76 33 2.76 22 2.76 28 2.76 31 2.77 25 2.78
26 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 26 2.77 34 2.77 30 2.78
32 2.78 10 2.80 12 2.80 9 2.81
29 0.750 0.250 0.078- 42 2.75 44 2.76 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 1.000 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 27 2.77 22 2.77 33 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- 47 2.76 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 9 2.80 4 2.81
33 0.332 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 49 2.77 31 2.77 39 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.157- 35 2.75 33 2.76 20 2.76 27 2.76 36 2.77 43 2.77 28 2.77 40 2.78
47 2.78 53 2.78 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 2.78 44 2.78
46 2.78 58 2.78 57 2.79 51 2.80
36 0.833 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 2.78 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 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.78
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 48 2.76 37 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- 27 2.75 25 2.75 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.333 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 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78
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 54 2.80 52 2.80
49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.76 33 2.77 43 2.77 53 2.80
50 2.80 51 2.80
50 0.419 0.163 0.235- 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 0.167 0.415 0.237- 68 2.65 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.80 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 0.167 0.667 0.234- 63 2.75 62 2.76 54 2.76 34 2.78 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 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 2.80
62 0.418 0.665 0.235- 61 2.76 53 2.76 64 2.76 49 2.76 60 2.77 63 2.77 41 2.81 43 2.81
45 2.81
63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 54 2.77 62 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 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.480 0.353 0.329- 69 0.99 66 1.59 67 2.24
66 0.399 0.514 0.317- 69 1.00 65 1.59 67 2.24 49 2.62
67 0.251 0.433 0.323- 70 1.01 68 1.58 69 1.60 66 2.24 65 2.24 51 2.70
68 0.086 0.516 0.321- 70 0.97 67 1.58 51 2.65
69 0.389 0.440 0.333- 65 0.99 66 1.00 67 1.60
70 0.167 0.425 0.314- 68 0.97 67 1.01
71 0.533 0.468 0.405-
72 0.287 0.596 0.427-
73 0.409 0.463 0.417-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666308340 0.666607670 0.999275410
0.416460700 0.916453040 0.999264440
0.416451100 0.666612930 0.999268440
0.166378700 0.916583780 0.999124840
0.916372140 0.416477010 0.999351870
0.916256930 0.166478030 0.999151790
0.666446990 0.416471400 0.999145020
0.166340910 0.166541000 0.999341310
0.916260880 0.916784230 0.999160770
0.916289550 0.666678960 0.999319280
0.666410430 0.916570580 0.999160830
0.166367540 0.666666930 0.999297470
0.666648930 0.166436080 0.999149100
0.416534900 0.416498990 0.999302500
0.416537820 0.166440990 0.999331580
0.166383370 0.416528150 0.999261930
0.749887440 0.749531870 0.078538190
0.749916980 0.499909150 0.078508280
0.499871220 0.749732400 0.078714630
0.000501310 0.499343510 0.079032450
0.499639720 0.999750170 0.078525130
0.249320530 0.250360140 0.078968170
0.249987260 0.999865800 0.078468800
0.000454490 0.250348230 0.078801680
0.499801510 0.499976050 0.078437660
0.249927030 0.749837760 0.078464970
0.249457900 0.499477870 0.078813030
0.000189530 0.748985520 0.078592210
0.750180860 0.249549580 0.078496260
0.749859350 0.999976890 0.078488170
0.499014090 0.250085710 0.078587340
0.999719940 0.000052440 0.078422580
0.332300060 0.332961180 0.156315060
0.083897420 0.582041820 0.156517210
0.084234910 0.333410370 0.156948200
0.833374080 0.582731940 0.155983230
0.583772280 0.082897770 0.155731350
0.583783720 0.832741260 0.155843510
0.333643620 0.082328570 0.155916750
0.833762620 0.832835940 0.155672670
0.583719930 0.582286100 0.155934710
0.584245190 0.332017290 0.155482750
0.333540240 0.583118850 0.155690190
0.833941230 0.332416020 0.155747700
0.333305510 0.832745170 0.155872460
0.083215920 0.082987410 0.155706900
0.082959100 0.833151100 0.155568030
0.833604110 0.082705540 0.156038220
0.419519310 0.415135980 0.233304930
0.419115040 0.163207000 0.234640750
0.167437970 0.414648490 0.236744740
0.667786710 0.165086940 0.235272460
0.167400610 0.667232560 0.234486340
0.917219470 0.915650230 0.234975570
0.915556430 0.666951100 0.234781860
0.667556230 0.915205050 0.234900240
0.167612360 0.163275730 0.234780340
0.915373830 0.415543860 0.234859270
0.917184360 0.165218760 0.235019470
0.667528560 0.415324250 0.235083260
0.417669610 0.914650900 0.234947900
0.417602830 0.665406320 0.235430200
0.167412340 0.915217950 0.234850310
0.666879200 0.665527040 0.235028680
0.479838510 0.352947660 0.329162150
0.399029610 0.514138720 0.316645910
0.250833970 0.433190910 0.322573000
0.085954730 0.515855110 0.320790860
0.389363650 0.439616880 0.332554180
0.166638320 0.424996770 0.314202600
0.532768780 0.468199540 0.405190050
0.286590450 0.595887560 0.427322360
0.408812980 0.463214940 0.417498890
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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66630834 0.66660767 0.99927541
0.41646070 0.91645304 0.99926444
0.41645110 0.66661293 0.99926844
0.16637870 0.91658378 0.99912484
0.91637214 0.41647701 0.99935187
0.91625693 0.16647803 0.99915179
0.66644699 0.41647140 0.99914502
0.16634091 0.16654100 0.99934131
0.91626088 0.91678423 0.99916077
0.91628955 0.66667896 0.99931928
0.66641043 0.91657058 0.99916083
0.16636754 0.66666693 0.99929747
0.66664893 0.16643608 0.99914910
0.41653490 0.41649899 0.99930250
0.41653782 0.16644099 0.99933158
0.16638337 0.41652815 0.99926193
0.74988744 0.74953187 0.07853819
0.74991698 0.49990915 0.07850828
0.49987122 0.74973240 0.07871463
0.00050131 0.49934351 0.07903245
0.49963972 0.99975017 0.07852513
0.24932053 0.25036014 0.07896817
0.24998726 0.99986580 0.07846880
0.00045449 0.25034823 0.07880168
0.49980151 0.49997605 0.07843766
0.24992703 0.74983776 0.07846497
0.24945790 0.49947787 0.07881303
0.00018953 0.74898552 0.07859221
0.75018086 0.24954958 0.07849626
0.74985935 0.99997689 0.07848817
0.49901409 0.25008571 0.07858734
0.99971994 0.00005244 0.07842258
0.33230006 0.33296118 0.15631506
0.08389742 0.58204182 0.15651721
0.08423491 0.33341037 0.15694820
0.83337408 0.58273194 0.15598323
0.58377228 0.08289777 0.15573135
0.58378372 0.83274126 0.15584351
0.33364362 0.08232857 0.15591675
0.83376262 0.83283594 0.15567267
0.58371993 0.58228610 0.15593471
0.58424519 0.33201729 0.15548275
0.33354024 0.58311885 0.15569019
0.83394123 0.33241602 0.15574770
0.33330551 0.83274517 0.15587246
0.08321592 0.08298741 0.15570690
0.08295910 0.83315110 0.15556803
0.83360411 0.08270554 0.15603822
0.41951931 0.41513598 0.23330493
0.41911504 0.16320700 0.23464075
0.16743797 0.41464849 0.23674474
0.66778671 0.16508694 0.23527246
0.16740061 0.66723256 0.23448634
0.91721947 0.91565023 0.23497557
0.91555643 0.66695110 0.23478186
0.66755623 0.91520505 0.23490024
0.16761236 0.16327573 0.23478034
0.91537383 0.41554386 0.23485927
0.91718436 0.16521876 0.23501947
0.66752856 0.41532425 0.23508326
0.41766961 0.91465090 0.23494790
0.41760283 0.66540632 0.23543020
0.16741234 0.91521795 0.23485031
0.66687920 0.66552704 0.23502868
0.47983851 0.35294766 0.32916215
0.39902961 0.51413872 0.31664591
0.25083397 0.43319091 0.32257300
0.08595473 0.51585511 0.32079086
0.38936365 0.43961688 0.33255418
0.16663832 0.42499677 0.31420260
0.53276878 0.46819954 0.40519005
0.28659045 0.59588756 0.42732236
0.40881298 0.46321494 0.41749889
position of ions in cartesian coordinates (Angst):
11.08260015 6.40045821 29.03135903
9.69756967 8.79935778 29.03104033
8.31248709 6.40050872 29.03115654
6.92566031 8.80061309 29.02698461
12.46844568 3.99881943 29.03358038
11.08131153 1.59844497 29.02776758
9.69751945 3.99876556 29.02757089
2.76741672 1.59904958 29.03327359
15.24064019 8.80253771 29.02802847
13.85451200 6.40114271 29.03263356
12.46938889 8.80048635 29.02803021
5.54013503 6.40102720 29.03199993
8.31370006 1.59804218 29.02768942
6.92692206 3.99903047 29.03214606
5.54077043 1.59808933 29.03299091
4.15367873 3.99931045 29.03096741
12.46891942 7.19665799 2.28172371
11.08547587 4.79989621 2.28085475
9.69812623 7.19858339 2.28684971
2.77364373 4.79446519 2.29608315
11.08152061 9.59913826 2.28134428
4.15205067 2.40384215 2.29421566
8.31428976 9.60024848 2.27970776
1.39283177 2.40372780 2.28937873
8.31284154 4.80053855 2.27880307
6.92760407 7.19959500 2.27959649
5.53454535 4.79575525 2.28970847
4.15406504 7.19141219 2.28329312
9.70054574 2.39605953 2.28050554
13.85693742 9.60131512 2.28027050
6.91885690 2.40120720 2.28315163
11.08408564 0.00050350 2.27836496
5.52993115 3.19693909 4.54132923
4.15668200 5.58849608 4.54720218
2.78214772 3.20125201 4.55972347
12.46988038 5.59512229 4.53168877
6.93176450 0.79594601 4.52437105
11.08861119 7.99559603 4.52762957
4.15545774 0.79048081 4.52975737
13.86062709 7.99650510 4.52266625
9.69951831 5.59084154 4.53027915
8.31798919 3.18787630 4.51714862
6.93041743 5.59883722 4.52317525
11.08855454 3.19170472 4.52484606
8.31160601 7.99563357 4.52847063
1.38264313 0.79680669 4.52366072
5.53829066 7.99953112 4.51962621
9.70055938 0.79410030 4.53328636
6.95245414 3.98594348 6.77807051
5.55141635 1.56703805 6.81687930
4.15495117 3.98126282 6.87800528
8.31883562 1.58508836 6.83523200
5.55472411 6.40645812 6.81239332
15.24498171 8.79164957 6.82660663
13.84789257 6.40375567 6.82097889
12.47452251 8.78737516 6.82441811
2.76341230 1.56769796 6.82093473
12.45220465 3.98985975 6.82322783
11.08461315 1.58635404 6.82788203
9.70315154 3.98775116 6.82973528
9.70098266 8.78205447 6.82580275
8.31856742 6.38892341 6.83981473
6.92954876 8.78749902 6.82296752
11.08293880 6.39008251 6.82814960
7.27646924 3.38884002 9.56295378
7.27410362 4.93652195 9.19932684
5.18234326 4.15929855 9.37152309
3.81258847 4.95300193 9.31974763
6.75383000 4.22099774 9.66150042
4.20345070 4.08062222 9.12834280
8.50219487 4.49543521 11.77174751
6.48067251 5.72143646 12.41474446
7.10027744 4.44757539 12.12934898
--------------------------------------------------------------------------------------------------------
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 4758 (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) : 0.4214933E+04 (-0.2538067E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem
Tr[quadrupol] -14402.433513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003477 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64871046
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399808.80050178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53574137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00101025
eigenvalues EBANDS = 2458.66229535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4214.93277931 eV
energy without entropy = 4214.93176905 energy(sigma->0) = 4214.93244256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4320954E+04 (-0.3922888E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem
Tr[quadrupol] -14402.433513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003477 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64871046
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399808.80050178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53574137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00342457
eigenvalues EBANDS = -1862.28735886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.02130972 eV
energy without entropy = -106.01788516 energy(sigma->0) = -106.02016820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3213579E+03 (-0.3004250E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem
Tr[quadrupol] -14402.433513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003477 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64871046
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399808.80050178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53574137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01431147
eigenvalues EBANDS = -2183.66301561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.37923044 eV
energy without entropy = -427.39354191 energy(sigma->0) = -427.38400093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8454965E+01 (-0.8359336E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem
Tr[quadrupol] -14402.433513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003477 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64871046
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399808.80050178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53574137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01491548
eigenvalues EBANDS = -2192.11858468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.83419550 eV
energy without entropy = -435.84911098 energy(sigma->0) = -435.83916732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2871947E+00 (-0.2865156E+00)
number of electron 674.0000013 magnetization 69.8783704
augmentation part 188.3672501 magnetization 53.6206076
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem
Tr[quadrupol] -14402.433513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99946E+01 rms(broyden)= 0.99942E+01
rms(prec ) = 0.10069E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64871046
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399808.80050178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53574137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01494172
eigenvalues EBANDS = -2192.40580563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.12139020 eV
energy without entropy = -436.13633192 energy(sigma->0) = -436.12637077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4952915E+02 (-0.1102172E+02)
number of electron 674.0000014 magnetization 66.9452019
augmentation part 199.3100042 magnetization 49.6542459
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.700189 electrons x Angstroem
Tr[quadrupol] -14387.977454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014343 eV
added-field ion interaction 14.733479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70909E+01 rms(broyden)= 0.70903E+01
rms(prec ) = 0.74694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9529
0.9529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.37132346
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -398949.29996979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.62392928
PAW double counting = 52104.46083174 -50396.44119119
entropy T*S EENTRO = 0.00722134
eigenvalues EBANDS = -2932.34798457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.59223979 eV
energy without entropy = -386.59946113 energy(sigma->0) = -386.59464690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10815
total energy-change (2. order) :-0.2888110E+03 (-0.3029579E+02)
number of electron 674.0000013 magnetization 65.2510598
augmentation part 184.9473713 magnetization 44.7755812
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -5.275817 electrons x Angstroem
Tr[quadrupol] -14409.729152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.814297 eV
added-field ion interaction -126.755493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12983E+02 rms(broyden)= 0.12983E+02
rms(prec ) = 0.16922E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
1.1577 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.08239773
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399871.12220024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.12934100
PAW double counting = 56440.73218374 -54769.35448499
entropy T*S EENTRO = 0.00433790
eigenvalues EBANDS = -2110.90838762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.40321253 eV
energy without entropy = -675.40755043 energy(sigma->0) = -675.40465849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) : 0.1589852E+03 (-0.1169462E+02)
number of electron 674.0000014 magnetization 62.6689691
augmentation part 196.6758428 magnetization 49.9919458
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.307645 electrons x Angstroem
Tr[quadrupol] -14410.246962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.320067 eV
added-field ion interaction 118.943737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92954E+01 rms(broyden)= 0.92951E+01
rms(prec ) = 0.11016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6765
1.5001 0.3704 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1472.27585730
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399528.14675069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.44342851
PAW double counting = 58628.05810009 -56983.13478244
entropy T*S EENTRO = -0.01288236
eigenvalues EBANDS = -2514.93455120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -516.41798083 eV
energy without entropy = -516.40509848 energy(sigma->0) = -516.41368671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) : 0.1239517E+03 (-0.6805358E+01)
number of electron 674.0000014 magnetization 60.4442783
augmentation part 202.1809842 magnetization 47.8887811
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.549666 electrons x Angstroem
Tr[quadrupol] -14386.695053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008839 eV
added-field ion interaction 16.486123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45967E+01 rms(broyden)= 0.45966E+01
rms(prec ) = 0.56021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
1.8010 0.5801 0.4110 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.12947204
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -398897.01722297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07252853
PAW double counting = 61228.95124445 -59612.16828190
entropy T*S EENTRO = -0.00412540
eigenvalues EBANDS = -2895.46347428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.46625959 eV
energy without entropy = -392.46213418 energy(sigma->0) = -392.46488445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.4234315E+01 (-0.3825363E+01)
number of electron 674.0000014 magnetization 58.7904102
augmentation part 200.7748677 magnetization 44.2183510
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.182694 electrons x Angstroem
Tr[quadrupol] -14397.047870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040921 eV
added-field ion interaction -42.529965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42187E+01 rms(broyden)= 0.42181E+01
rms(prec ) = 0.57140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
1.9758 0.6974 0.3549 0.3549 0.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.08130101
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399229.53943411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.87354667
PAW double counting = 61610.19522814 -59986.15452582
entropy T*S EENTRO = -0.01371836
eigenvalues EBANDS = -2508.70794185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.23194438 eV
energy without entropy = -388.21822602 energy(sigma->0) = -388.22737159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.1146577E+02 (-0.2178295E+01)
number of electron 674.0000015 magnetization 56.8259986
augmentation part 200.3695434 magnetization 41.9555561
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.943666 electrons x Angstroem
Tr[quadrupol] -14406.461932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026052 eV
added-field ion interaction 36.750003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50728E+01 rms(broyden)= 0.50724E+01
rms(prec ) = 0.68872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7022
2.2853 0.8029 0.4057 0.4057 0.1426 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.37613891
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399398.84936948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62397947
PAW double counting = 62075.55303630 -60453.06750618
entropy T*S EENTRO = 0.00635777
eigenvalues EBANDS = -2430.37395098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.69771424 eV
energy without entropy = -399.70407201 energy(sigma->0) = -399.69983349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9904
total energy-change (2. order) : 0.2127131E+02 (-0.7544568E+00)
number of electron 674.0000014 magnetization 56.2062449
augmentation part 200.6038450 magnetization 41.8558587
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.079003 electrons x Angstroem
Tr[quadrupol] -14399.959143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034060 eV
added-field ion interaction 35.581874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30275E+01 rms(broyden)= 0.30274E+01
rms(prec ) = 0.37179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6411
2.0154 0.7366 0.7366 0.3272 0.3272 0.1382 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.20000162
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399291.85381734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54725817
PAW double counting = 62890.78168790 -61277.63625051
entropy T*S EENTRO = 0.00706984
eigenvalues EBANDS = -2504.50595804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.42640840 eV
energy without entropy = -378.43347824 energy(sigma->0) = -378.42876502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9979
total energy-change (2. order) : 0.2618010E+01 (-0.2463008E+00)
number of electron 674.0000014 magnetization 55.5923313
augmentation part 200.9564767 magnetization 39.7385064
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.994655 electrons x Angstroem
Tr[quadrupol] -14397.869100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028943 eV
added-field ion interaction 23.897334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23261E+01 rms(broyden)= 0.23261E+01
rms(prec ) = 0.30171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5902
2.0110 0.6669 0.6669 0.3549 0.3549 0.3479 0.1400 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.52057844
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399246.45315243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.62676733
PAW double counting = 62298.23093442 -60679.30468623
entropy T*S EENTRO = -0.00095677
eigenvalues EBANDS = -2541.46148349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.80839879 eV
energy without entropy = -375.80744202 energy(sigma->0) = -375.80807987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.3961009E+00 (-0.1408007E+00)
number of electron 674.0000014 magnetization 54.3485624
augmentation part 200.9827246 magnetization 38.6591805
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.850197 electrons x Angstroem
Tr[quadrupol] -14396.054431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021147 eV
added-field ion interaction 22.963303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14841E+01 rms(broyden)= 0.14841E+01
rms(prec ) = 0.17585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5790
2.0540 0.6377 0.6377 0.5666 0.3656 0.3656 0.1391 0.1951 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.59434414
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399210.69222190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.54291704
PAW double counting = 62216.71614620 -60596.69038503
entropy T*S EENTRO = -0.01182306
eigenvalues EBANDS = -2574.90487526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.41229791 eV
energy without entropy = -375.40047485 energy(sigma->0) = -375.40835689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) :-0.3290763E+01 (-0.1182417E+00)
number of electron 674.0000014 magnetization 52.2939875
augmentation part 201.0169539 magnetization 36.2173542
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.683733 electrons x Angstroem
Tr[quadrupol] -14394.153997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013677 eV
added-field ion interaction 20.507203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12201E+01 rms(broyden)= 0.12199E+01
rms(prec ) = 0.13646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6064
2.0419 0.6968 0.6968 0.6964 0.6964 0.3475 0.3475 0.1392 0.1907 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.14571393
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399178.88799775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.32417326
PAW double counting = 62344.28370126 -60725.45183200
entropy T*S EENTRO = -0.00604732
eigenvalues EBANDS = -2603.14437233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.70306100 eV
energy without entropy = -378.69701368 energy(sigma->0) = -378.70104523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10751
total energy-change (2. order) :-0.5702154E+01 (-0.1249345E+00)
number of electron 674.0000014 magnetization 50.2724959
augmentation part 200.7616872 magnetization 35.3023848
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.576086 electrons x Angstroem
Tr[quadrupol] -14394.892666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009709 eV
added-field ion interaction 18.997374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16951E+01 rms(broyden)= 0.16951E+01
rms(prec ) = 0.21199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
1.7528 1.1502 0.9260 0.7214 0.7214 0.3407 0.3407 0.3418 0.1393 0.1857
0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.63985243
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399220.30532741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.59287353
PAW double counting = 62393.70573016 -60774.80269528
entropy T*S EENTRO = -0.01958931
eigenvalues EBANDS = -2563.24965925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.40521517 eV
energy without entropy = -384.38562586 energy(sigma->0) = -384.39868540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10657
total energy-change (2. order) :-0.2431014E+01 (-0.9999797E-01)
number of electron 674.0000014 magnetization 48.2937911
augmentation part 200.4298072 magnetization 32.8952355
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.362609 electrons x Angstroem
Tr[quadrupol] -14397.135390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003847 eV
added-field ion interaction 13.039514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14878E+01 rms(broyden)= 0.14878E+01
rms(prec ) = 0.19507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
1.7070 1.7070 0.7078 0.7078 0.8133 0.6280 0.3427 0.3427 0.1392 0.2463
0.1915 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.68785505
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399296.44738948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40780164
PAW double counting = 62252.19177569 -60630.99377997
entropy T*S EENTRO = -0.00667285
eigenvalues EBANDS = -2484.70941896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.83622893 eV
energy without entropy = -386.82955608 energy(sigma->0) = -386.83400465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.2269997E+01 (-0.8143633E-01)
number of electron 674.0000014 magnetization 44.9191700
augmentation part 200.2210029 magnetization 29.6806201
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.275382 electrons x Angstroem
Tr[quadrupol] -14399.415802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002219 eV
added-field ion interaction 8.259546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11317E+01 rms(broyden)= 0.11316E+01
rms(prec ) = 0.14537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6769
1.9659 1.9659 1.0206 0.6991 0.6991 0.6811 0.3468 0.3468 0.3219 0.1393
0.2360 0.1938 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.90951484
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399355.15397091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.37568310
PAW double counting = 62245.63223638 -60623.99022117
entropy T*S EENTRO = -0.01199113
eigenvalues EBANDS = -2421.90107713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10622608 eV
energy without entropy = -389.09423495 energy(sigma->0) = -389.10222904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11516
total energy-change (2. order) :-0.4500086E+01 (-0.1448954E+00)
number of electron 674.0000014 magnetization 42.0729507
augmentation part 200.1722158 magnetization 27.8708410
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.191290 electrons x Angstroem
Tr[quadrupol] -14401.779668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001071 eV
added-field ion interaction 5.166621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70624E+00 rms(broyden)= 0.70621E+00
rms(prec ) = 0.82750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
2.1372 2.1372 1.1102 0.7150 0.7150 0.6754 0.4926 0.3489 0.3489 0.3344
0.1393 0.2278 0.1943 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81773764
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399405.17638322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.79173386
PAW double counting = 62235.85712650 -60614.52144693
entropy T*S EENTRO = -0.01601625
eigenvalues EBANDS = -2369.39266371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.60631216 eV
energy without entropy = -393.59029591 energy(sigma->0) = -393.60097341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.3526794E+01 (-0.8710451E-01)
number of electron 674.0000014 magnetization 39.4619925
augmentation part 200.3149802 magnetization 26.3459781
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.207007 electrons x Angstroem
Tr[quadrupol] -14402.234607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001254 eV
added-field ion interaction 8.061640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66937E+00 rms(broyden)= 0.66936E+00
rms(prec ) = 0.76273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
2.2029 2.2029 1.0677 0.7503 0.7503 0.8134 0.4581 0.4581 0.3454 0.3454
0.2944 0.1393 0.2281 0.1940 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.71257397
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399401.17727508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.26250871
PAW double counting = 62214.44178909 -60593.80421276
entropy T*S EENTRO = -0.02214083
eigenvalues EBANDS = -2376.57994875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.13310571 eV
energy without entropy = -397.11096487 energy(sigma->0) = -397.12572543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11295
total energy-change (2. order) :-0.2456821E+01 (-0.7850164E-01)
number of electron 674.0000014 magnetization 36.6602911
augmentation part 200.4171419 magnetization 24.6293536
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.199925 electrons x Angstroem
Tr[quadrupol] -14402.377316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001169 eV
added-field ion interaction 9.575366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69506E+00 rms(broyden)= 0.69506E+00
rms(prec ) = 0.81135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
2.4350 2.1653 0.9689 0.9689 0.7888 0.7888 0.6002 0.6002 0.3452 0.3452
0.3355 0.1393 0.2566 0.2275 0.1853 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.22638382
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399392.91146480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.76365788
PAW double counting = 62161.98832212 -60541.46761809
entropy T*S EENTRO = -0.02216359
eigenvalues EBANDS = -2387.20064422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.58992693 eV
energy without entropy = -399.56776335 energy(sigma->0) = -399.58253907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.2419145E+01 (-0.7866503E-01)
number of electron 674.0000014 magnetization 32.2490073
augmentation part 200.4087311 magnetization 21.3911304
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.181726 electrons x Angstroem
Tr[quadrupol] -14402.681170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction 8.161518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74470E+00 rms(broyden)= 0.74470E+00
rms(prec ) = 0.88067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7601
2.9792 2.2675 1.1999 1.1999 0.7223 0.7223 0.7391 0.7391 0.3466 0.3466
0.4137 0.1393 0.2933 0.2317 0.1844 0.1954 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.81273962
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399395.17304265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.25735650
PAW double counting = 62099.46284560 -60478.63804642
entropy T*S EENTRO = -0.01610111
eigenvalues EBANDS = -2384.74842339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.00907191 eV
energy without entropy = -401.99297081 energy(sigma->0) = -402.00370488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12321
total energy-change (2. order) :-0.3165167E+01 (-0.1392526E+00)
number of electron 674.0000014 magnetization 26.8541300
augmentation part 200.2865735 magnetization 17.4874958
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.102555 electrons x Angstroem
Tr[quadrupol] -14403.537607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction 4.299862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79365E+00 rms(broyden)= 0.79365E+00
rms(prec ) = 0.98042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
5.0711 2.1987 1.4040 1.4040 0.7254 0.7254 0.7357 0.6715 0.6715 0.3466
0.3466 0.3611 0.2984 0.1393 0.2276 0.1851 0.1931 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.95174209
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399411.49983037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.25828500
PAW double counting = 61996.20813254 -60374.62172619
entropy T*S EENTRO = -0.01364245
eigenvalues EBANDS = -2366.49079979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.17423922 eV
energy without entropy = -405.16059677 energy(sigma->0) = -405.16969173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12718
total energy-change (2. order) :-0.2858048E+01 (-0.1634118E+00)
number of electron 674.0000014 magnetization 22.0443039
augmentation part 200.1194467 magnetization 15.0560111
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.010547 electrons x Angstroem
Tr[quadrupol] -14405.531508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.442207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72325E+00 rms(broyden)= 0.72324E+00
rms(prec ) = 0.85213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9336
6.3165 2.2582 1.4904 1.4904 0.7341 0.7341 0.7538 0.6981 0.6981 0.3465
0.3465 0.3808 0.3088 0.1393 0.2449 0.2282 0.1847 0.1922 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20997733
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399445.50558607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.13621365
PAW double counting = 61898.60967999 -60276.63123106
entropy T*S EENTRO = -0.02295093
eigenvalues EBANDS = -2328.86198990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.03228705 eV
energy without entropy = -408.00933612 energy(sigma->0) = -408.02463674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11962
total energy-change (2. order) :-0.2295077E+01 (-0.8647367E-01)
number of electron 674.0000014 magnetization 21.9013104
augmentation part 200.0203473 magnetization 17.1866420
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.147039 electrons x Angstroem
Tr[quadrupol] -14407.546768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000633 eV
added-field ion interaction -6.164969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59515E+00 rms(broyden)= 0.59514E+00
rms(prec ) = 0.64308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
6.2953 2.2525 1.4858 1.4858 0.7339 0.7339 0.7646 0.6932 0.6932 0.3465
0.3465 0.3818 0.3090 0.1393 0.2480 0.2281 0.1847 0.1923 0.1923 0.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.48658602
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399476.67584002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08921481
PAW double counting = 61803.23471279 -60180.88384177
entropy T*S EENTRO = -0.02473296
eigenvalues EBANDS = -2292.58706328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32736445 eV
energy without entropy = -410.30263149 energy(sigma->0) = -410.31912013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10673
total energy-change (2. order) :-0.6913969E+00 (-0.2910538E-02)
number of electron 674.0000014 magnetization 20.9501978
augmentation part 200.0152501 magnetization 16.3005237
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.167020 electrons x Angstroem
Tr[quadrupol] -14407.451759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000816 eV
added-field ion interaction -13.480929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59591E+00 rms(broyden)= 0.59591E+00
rms(prec ) = 0.64794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
6.4146 2.2655 1.4887 1.4887 0.7344 0.7344 0.7811 0.6909 0.6909 0.3465
0.3465 0.3784 0.3069 0.1393 0.2422 0.2282 0.1848 0.1922 0.1922 0.2067
0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.17044265
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399477.61406100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40959098
PAW double counting = 61800.27014951 -60177.91490601
entropy T*S EENTRO = -0.02429433
eigenvalues EBANDS = -2284.34928307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01876132 eV
energy without entropy = -410.99446699 energy(sigma->0) = -411.01066321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10561
total energy-change (2. order) :-0.3746098E+00 (-0.3013469E-02)
number of electron 674.0000014 magnetization 19.9976064
augmentation part 200.0083654 magnetization 15.8379394
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.179013 electrons x Angstroem
Tr[quadrupol] -14407.958054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000938 eV
added-field ion interaction -11.244316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57467E+00 rms(broyden)= 0.57467E+00
rms(prec ) = 0.59926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
6.4196 2.2662 1.4890 1.4890 0.7344 0.7344 0.7809 0.6910 0.6910 0.3465
0.3465 0.3785 0.3068 0.1393 0.2425 0.2282 0.1848 0.1922 0.1922 0.2170
0.2170 0.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.40693437
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399483.00579936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02772339
PAW double counting = 61777.54019132 -60155.11730256
entropy T*S EENTRO = -0.02204271
eigenvalues EBANDS = -2281.25667550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39337110 eV
energy without entropy = -411.37132840 energy(sigma->0) = -411.38602354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10724
total energy-change (2. order) :-0.5203349E+00 (-0.2414472E-02)
number of electron 674.0000014 magnetization 19.3946579
augmentation part 200.0076185 magnetization 15.6772311
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.184053 electrons x Angstroem
Tr[quadrupol] -14408.409079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000991 eV
added-field ion interaction -9.913477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56291E+00 rms(broyden)= 0.56291E+00
rms(prec ) = 0.57496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
6.3293 2.2542 1.4800 1.4800 0.5931 0.7355 0.7355 0.7913 0.6879 0.6879
0.3465 0.3465 0.3778 0.3125 0.3125 0.3074 0.1393 0.2452 0.2282 0.1848
0.1925 0.1925 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.73771953
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399486.63220644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50834290
PAW double counting = 61755.31723989 -60132.82810047
entropy T*S EENTRO = -0.01794184
eigenvalues EBANDS = -2279.03235957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.91370604 eV
energy without entropy = -411.89576421 energy(sigma->0) = -411.90772543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) :-0.3660376E+00 (-0.8224298E-03)
number of electron 674.0000014 magnetization 15.9320888
augmentation part 200.0029567 magnetization 12.4851815
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.190668 electrons x Angstroem
Tr[quadrupol] -14408.648235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001064 eV
added-field ion interaction -9.131980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56062E+00 rms(broyden)= 0.56062E+00
rms(prec ) = 0.57047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
6.9810 2.2261 1.4885 1.4885 1.2279 1.2279 0.7363 0.7363 0.8187 0.6800
0.6800 0.3467 0.3467 0.4041 0.4041 0.3254 0.3254 0.1393 0.2366 0.2290
0.1849 0.1926 0.1926 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.51914415
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399488.90969655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15274428
PAW double counting = 61744.27162049 -60121.74954345
entropy T*S EENTRO = -0.01488940
eigenvalues EBANDS = -2277.58272312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27974365 eV
energy without entropy = -412.26485425 energy(sigma->0) = -412.27478052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14610
total energy-change (2. order) :-0.1057826E+01 (-0.1345931E-01)
number of electron 674.0000014 magnetization 7.7874567
augmentation part 199.9947729 magnetization 5.4777768
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.254492 electrons x Angstroem
Tr[quadrupol] -14409.558574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001895 eV
added-field ion interaction -11.429535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54082E+00 rms(broyden)= 0.54082E+00
rms(prec ) = 0.55594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
9.9987 2.0225 2.0225 2.0494 1.3358 1.3358 0.7402 0.7402 0.8554 0.7214
0.7214 0.4925 0.4925 0.3467 0.3467 0.3651 0.2959 0.2959 0.1393 0.2297
0.2297 0.1849 0.1926 0.1926 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.22075795
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399498.08133325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17595714
PAW double counting = 61706.25468337 -60083.74161001
entropy T*S EENTRO = 0.00538519
eigenvalues EBANDS = -2266.20500983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33756950 eV
energy without entropy = -413.34295469 energy(sigma->0) = -413.33936457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16238
total energy-change (2. order) :-0.1358088E+01 (-0.4151382E-01)
number of electron 674.0000014 magnetization 4.0677043
augmentation part 200.0314182 magnetization 3.0560465
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.364907 electrons x Angstroem
Tr[quadrupol] -14411.676036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003896 eV
added-field ion interaction -14.210905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41337E+00 rms(broyden)= 0.41337E+00
rms(prec ) = 0.43639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
13.2019 2.2126 2.2126 1.8850 1.1390 1.1390 0.7420 0.7420 0.8298 0.8298
0.8407 0.5452 0.5452 0.3466 0.3466 0.3990 0.3036 0.3036 0.1393 0.2452
0.2313 0.2292 0.1849 0.1926 0.1926 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.43738657
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399513.89225222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84349392
PAW double counting = 61646.57675550 -60024.36366897
entropy T*S EENTRO = 0.00418477
eigenvalues EBANDS = -2247.33515747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69565797 eV
energy without entropy = -414.69984274 energy(sigma->0) = -414.69705289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15126
total energy-change (2. order) :-0.3300622E+00 (-0.1164116E-01)
number of electron 674.0000014 magnetization 4.3385579
augmentation part 200.0362277 magnetization 4.1330484
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.412563 electrons x Angstroem
Tr[quadrupol] -14413.020825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004979 eV
added-field ion interaction -14.835867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43863E+00 rms(broyden)= 0.43862E+00
rms(prec ) = 0.52159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
14.0233 2.1695 2.1695 1.8912 1.1769 1.1769 0.7421 0.7421 0.8858 0.8858
0.7632 0.5807 0.5807 0.3467 0.3467 0.3775 0.3391 0.3391 0.3090 0.1393
0.2314 0.2305 0.1848 0.1935 0.1911 0.1888 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.81134097
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399524.18117970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50506188
PAW double counting = 61648.52553776 -60026.62644076
entropy T*S EENTRO = 0.01044295
eigenvalues EBANDS = -2236.10408325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02572020 eV
energy without entropy = -415.03616315 energy(sigma->0) = -415.02920118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13988
total energy-change (2. order) :-0.1130987E+00 (-0.6768505E-02)
number of electron 674.0000014 magnetization 3.4659935
augmentation part 200.0018398 magnetization 3.0997916
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.429975 electrons x Angstroem
Tr[quadrupol] -14413.032353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005409 eV
added-field ion interaction -15.461994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41700E+00 rms(broyden)= 0.41699E+00
rms(prec ) = 0.52948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
15.9983 2.0253 2.0253 1.9644 1.4597 1.4597 0.9870 0.9870 0.7404 0.7404
0.6599 0.6599 0.5781 0.5781 0.4521 0.3466 0.3466 0.3200 0.3200 0.2911
0.1393 0.2282 0.2282 0.1849 0.1925 0.1925 0.1610 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.18478451
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399521.27494958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40767052
PAW double counting = 61676.67352787 -60054.81444789
entropy T*S EENTRO = 0.00492998
eigenvalues EBANDS = -2238.35393424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13881889 eV
energy without entropy = -415.14374887 energy(sigma->0) = -415.14046222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14144
total energy-change (2. order) :-0.4069951E+00 (-0.7396796E-02)
number of electron 674.0000014 magnetization 2.4152370
augmentation part 200.0095032 magnetization 2.1213473
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.478635 electrons x Angstroem
Tr[quadrupol] -14412.764604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006702 eV
added-field ion interaction -17.211846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41048E+00 rms(broyden)= 0.41048E+00
rms(prec ) = 0.51233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
18.2488 1.9605 1.9605 1.9135 1.6447 1.6447 1.0770 1.0770 0.7405 0.7405
0.7417 0.7417 0.5915 0.5166 0.5166 0.3466 0.3466 0.3950 0.3099 0.3099
0.1393 0.2685 0.2284 0.2284 0.1849 0.1925 0.1925 0.1612 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.43363905
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399505.50903900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90464092
PAW double counting = 61683.90475323 -60061.97304524
entropy T*S EENTRO = 0.00487998
eigenvalues EBANDS = -2252.34524284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54581395 eV
energy without entropy = -415.55069393 energy(sigma->0) = -415.54744061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13691
total energy-change (2. order) :-0.4672675E+00 (-0.6401995E-02)
number of electron 674.0000014 magnetization 2.5692065
augmentation part 200.0460166 magnetization 2.4262706
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.489906 electrons x Angstroem
Tr[quadrupol] -14412.342980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007021 eV
added-field ion interaction -13.232060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33856E+00 rms(broyden)= 0.33856E+00
rms(prec ) = 0.42217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
19.9170 1.9274 1.9274 1.6931 1.6931 1.5687 1.3887 1.3887 0.7413 0.7413
0.8113 0.8113 0.6306 0.5518 0.5518 0.3467 0.3467 0.4191 0.3450 0.2977
0.2977 0.1393 0.2540 0.2270 0.2270 0.1849 0.1925 0.1925 0.1613 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.41310608
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399482.49981850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21241086
PAW double counting = 61711.79252554 -60090.06981993
entropy T*S EENTRO = 0.00690897
eigenvalues EBANDS = -2278.90199444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01308147 eV
energy without entropy = -416.01999044 energy(sigma->0) = -416.01538446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12469
total energy-change (2. order) :-0.4903668E+00 (-0.3129234E-02)
number of electron 674.0000014 magnetization 2.7871114
augmentation part 200.0678486 magnetization 2.5327698
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.463840 electrons x Angstroem
Tr[quadrupol] -14410.772255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006294 eV
added-field ion interaction -26.367253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24548E+00 rms(broyden)= 0.24548E+00
rms(prec ) = 0.29520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
20.5756 2.0628 2.0628 1.9181 1.9181 1.3229 1.3229 1.3723 0.7413 0.7413
0.8214 0.8214 0.6023 0.5685 0.5685 0.3467 0.3467 0.4261 0.3734 0.3110
0.3110 0.1393 0.2846 0.2285 0.2268 0.2268 0.1849 0.1925 0.1925 0.1613
0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.27864011
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399455.67509759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53781628
PAW double counting = 61758.12499891 -60136.65871443
entropy T*S EENTRO = 0.00385530
eigenvalues EBANDS = -2292.14854681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50344830 eV
energy without entropy = -416.50730359 energy(sigma->0) = -416.50473340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10881
total energy-change (2. order) :-0.2857006E+00 (-0.1007698E-02)
number of electron 674.0000014 magnetization 2.8001548
augmentation part 200.0759560 magnetization 2.4696289
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.434286 electrons x Angstroem
Tr[quadrupol] -14410.509027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005518 eV
added-field ion interaction -16.912787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19919E+00 rms(broyden)= 0.19919E+00
rms(prec ) = 0.23457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
21.1719 2.2338 2.2338 1.9091 1.9091 1.3179 1.3179 1.3103 0.7410 0.7410
0.8234 0.8234 0.6366 0.6366 0.5660 0.3467 0.3467 0.4419 0.4419 0.3410
0.2990 0.2990 0.1393 0.2480 0.2298 0.2298 0.1849 0.1928 0.1928 0.1899
0.1613 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.73388296
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399439.25517785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16517952
PAW double counting = 61780.92907172 -60159.58083985
entropy T*S EENTRO = 0.00402982
eigenvalues EBANDS = -2317.81889516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78914890 eV
energy without entropy = -416.79317871 energy(sigma->0) = -416.79049217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.1186392E+00 (-0.5487159E-03)
number of electron 674.0000014 magnetization 2.7641454
augmentation part 200.0895576 magnetization 2.4109770
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.401018 electrons x Angstroem
Tr[quadrupol] -14410.141223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004705 eV
added-field ion interaction -12.027736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17704E+00 rms(broyden)= 0.17704E+00
rms(prec ) = 0.21098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
21.6021 2.3047 2.3047 1.9059 1.9059 1.3277 1.3277 1.3206 0.8607 0.8607
0.7404 0.7404 0.7214 0.7214 0.5392 0.4647 0.4647 0.3467 0.3467 0.3771
0.3230 0.2949 0.2949 0.1393 0.2500 0.2271 0.2271 0.1925 0.1925 0.1849
0.1614 0.1696 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.61974676
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399425.02519189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97988751
PAW double counting = 61791.42426461 -60170.13790339
entropy T*S EENTRO = 0.00330301
eigenvalues EBANDS = -2336.80549467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90778812 eV
energy without entropy = -416.91109113 energy(sigma->0) = -416.90888912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8367943E-01 (-0.6593091E-03)
number of electron 674.0000014 magnetization 2.4755396
augmentation part 200.1067575 magnetization 2.1040525
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.350246 electrons x Angstroem
Tr[quadrupol] -14408.951879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003589 eV
added-field ion interaction -18.864972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15362E+00 rms(broyden)= 0.15362E+00
rms(prec ) = 0.18592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
22.0122 2.4654 2.4654 1.6685 1.6685 1.4276 1.4276 1.4501 0.9948 0.9948
0.7406 0.7406 0.8306 0.8306 0.5551 0.5551 0.5410 0.3467 0.3467 0.4341
0.3538 0.3057 0.3057 0.2811 0.1393 0.2395 0.2282 0.2282 0.1849 0.1925
0.1925 0.1613 0.1696 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.78362729
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399403.60022727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80737226
PAW double counting = 61797.93156828 -60176.66901224
entropy T*S EENTRO = 0.00303085
eigenvalues EBANDS = -2351.28142667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99146755 eV
energy without entropy = -416.99449840 energy(sigma->0) = -416.99247783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11326
total energy-change (2. order) :-0.6329332E-01 (-0.7354908E-03)
number of electron 674.0000014 magnetization 1.9828984
augmentation part 200.1239024 magnetization 1.6398056
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.305838 electrons x Angstroem
Tr[quadrupol] -14408.358527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002736 eV
added-field ion interaction -10.085517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12842E+00 rms(broyden)= 0.12842E+00
rms(prec ) = 0.15368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
22.2871 2.5654 2.5654 1.7415 1.6614 1.6614 1.4634 1.4634 0.9767 0.9767
0.8889 0.8889 0.7409 0.7409 0.5937 0.5937 0.5496 0.3467 0.3467 0.4461
0.3628 0.3628 0.2954 0.2954 0.1393 0.2744 0.2391 0.2274 0.2274 0.1849
0.1925 0.1925 0.1613 0.1697 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.56393460
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399378.09733063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64207912
PAW double counting = 61801.40047431 -60180.14485701
entropy T*S EENTRO = 0.00252325
eigenvalues EBANDS = -2385.45518447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05476087 eV
energy without entropy = -417.05728412 energy(sigma->0) = -417.05560196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11228
total energy-change (2. order) :-0.6077655E-01 (-0.6105126E-03)
number of electron 674.0000014 magnetization 1.7145480
augmentation part 200.1384489 magnetization 1.4520103
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.253179 electrons x Angstroem
Tr[quadrupol] -14407.299249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001875 eV
added-field ion interaction -12.125940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11523E+00 rms(broyden)= 0.11522E+00
rms(prec ) = 0.14022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
22.4365 2.5900 2.5900 1.8746 1.6781 1.6781 1.5118 1.5118 0.9930 0.9930
0.8998 0.8998 0.7410 0.7410 0.6210 0.6210 0.5493 0.3467 0.3467 0.4315
0.4315 0.3731 0.1393 0.2993 0.2993 0.2881 0.2566 0.2361 0.2281 0.2281
0.1849 0.1925 0.1925 0.1613 0.1696 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.52437238
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399354.04212319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48955548
PAW double counting = 61800.61638387 -60179.34518826
entropy T*S EENTRO = 0.00187995
eigenvalues EBANDS = -2407.39401761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11553743 eV
energy without entropy = -417.11741738 energy(sigma->0) = -417.11616408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10714
total energy-change (2. order) :-0.3887092E-01 (-0.3195715E-03)
number of electron 674.0000014 magnetization 1.2482356
augmentation part 200.1482384 magnetization 1.0284182
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.221625 electrons x Angstroem
Tr[quadrupol] -14406.666030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001437 eV
added-field ion interaction -11.937148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10124E+00 rms(broyden)= 0.10124E+00
rms(prec ) = 0.12240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
22.6488 2.7434 2.5011 1.9781 1.6984 1.6984 1.5829 1.5829 1.0840 1.0840
0.9038 0.9038 0.7410 0.7410 0.6665 0.6665 0.5485 0.4861 0.4861 0.3467
0.3467 0.3809 0.3407 0.3012 0.3012 0.1393 0.2754 0.2397 0.2278 0.2278
0.1925 0.1925 0.1849 0.1613 0.1696 0.1666 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.71360219
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399338.77918023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39633030
PAW double counting = 61801.65027142 -60180.37747961
entropy T*S EENTRO = 0.00208808
eigenvalues EBANDS = -2422.79364044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15440835 eV
energy without entropy = -417.15649642 energy(sigma->0) = -417.15510437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12011
total energy-change (2. order) :-0.1056266E+00 (-0.7312968E-03)
number of electron 674.0000014 magnetization 0.9594335
augmentation part 200.1673824 magnetization 0.8099430
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.169842 electrons x Angstroem
Tr[quadrupol] -14405.600809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000844 eV
added-field ion interaction -9.148044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65078E-01 rms(broyden)= 0.65076E-01
rms(prec ) = 0.74796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
22.8199 3.4731 2.3322 1.8071 1.6935 1.6935 1.6478 1.6478 1.2326 1.2326
0.9015 0.9015 0.7409 0.7409 0.7316 0.7316 0.5713 0.5510 0.5510 0.3467
0.3467 0.4218 0.3553 0.3317 0.2974 0.2974 0.1393 0.2707 0.2391 0.2276
0.2276 0.1849 0.1925 0.1925 0.1613 0.1697 0.1672 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.50330010
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399310.43221128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20041143
PAW double counting = 61805.99070981 -60184.73721354
entropy T*S EENTRO = 0.00137498
eigenvalues EBANDS = -2453.82000636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26003491 eV
energy without entropy = -417.26140989 energy(sigma->0) = -417.26049324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11789
total energy-change (2. order) :-0.1278668E+00 (-0.6229462E-03)
number of electron 674.0000014 magnetization 0.8520296
augmentation part 200.1822444 magnetization 0.7367034
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.121121 electrons x Angstroem
Tr[quadrupol] -14404.517645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -6.162425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40501E-01 rms(broyden)= 0.40498E-01
rms(prec ) = 0.41660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
22.9393 4.1442 2.3138 1.6824 1.6824 1.7119 1.6193 1.6193 1.4288 1.4288
0.9069 0.9069 0.7408 0.7408 0.7806 0.7806 0.6160 0.5874 0.5874 0.3467
0.3467 0.4349 0.3676 0.3676 0.1393 0.3017 0.3017 0.2902 0.2676 0.2390
0.2277 0.2277 0.1849 0.1925 0.1925 0.1613 0.1697 0.1672 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.48933339
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399282.89732687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00805471
PAW double counting = 61813.91262362 -60192.69635337
entropy T*S EENTRO = 0.00117422
eigenvalues EBANDS = -2484.23900734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38790169 eV
energy without entropy = -417.38907592 energy(sigma->0) = -417.38829310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) :-0.7247509E-01 (-0.5297711E-03)
number of electron 674.0000014 magnetization 0.6874023
augmentation part 200.1932282 magnetization 0.5693043
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.074341 electrons x Angstroem
Tr[quadrupol] -14403.479158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction -3.560535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42426E-01 rms(broyden)= 0.42424E-01
rms(prec ) = 0.50535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
23.1920 5.2295 2.3694 1.8793 1.8793 1.6848 1.6848 1.4975 1.4975 1.3533
0.9381 0.9381 0.7409 0.7409 0.8482 0.8482 0.6437 0.6437 0.5614 0.5614
0.3467 0.3467 0.4332 0.3676 0.3384 0.1393 0.2997 0.2997 0.2822 0.2609
0.2391 0.2277 0.2277 0.1849 0.1925 0.1925 0.1613 0.1697 0.1672 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09149117
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399258.15040339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90051447
PAW double counting = 61822.05228852 -60200.87663387
entropy T*S EENTRO = 0.00093841
eigenvalues EBANDS = -2511.51217203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46037678 eV
energy without entropy = -417.46131519 energy(sigma->0) = -417.46068958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11447
total energy-change (2. order) :-0.1248724E-01 (-0.4243024E-03)
number of electron 674.0000014 magnetization 0.2405485
augmentation part 200.2019201 magnetization 0.1360775
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.036027 electrons x Angstroem
Tr[quadrupol] -14402.647607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -1.617993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48199E-01 rms(broyden)= 0.48198E-01
rms(prec ) = 0.58171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
23.6323 6.9064 2.4273 2.1980 2.1980 1.6916 1.6916 1.4863 1.4863 1.2158
0.9600 0.9600 0.7409 0.7409 0.9197 0.9197 0.6461 0.6461 0.6124 0.6124
0.3467 0.3467 0.4406 0.3720 0.3720 0.1393 0.3071 0.3071 0.2971 0.2734
0.2530 0.2386 0.2277 0.2277 0.1925 0.1925 0.1849 0.1613 0.1697 0.1672
0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03415667
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399238.84370041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86284983
PAW double counting = 61829.31167788 -60208.20373032
entropy T*S EENTRO = 0.00098354
eigenvalues EBANDS = -2532.66870117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47286402 eV
energy without entropy = -417.47384756 energy(sigma->0) = -417.47319187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12220
total energy-change (2. order) :-0.9409188E-01 (-0.7489531E-03)
number of electron 674.0000014 magnetization -0.0283044
augmentation part 200.2139615 magnetization -0.0601301
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.004805 electrons x Angstroem
Tr[quadrupol] -14401.675665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.201441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46636E-01 rms(broyden)= 0.46635E-01
rms(prec ) = 0.55345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
23.9172 8.2318 2.6245 2.2796 2.2796 1.6847 1.6847 1.5312 1.5312 1.0955
1.0955 0.9530 0.9530 0.7409 0.7409 0.9064 0.9064 0.6230 0.6230 0.5491
0.5491 0.3467 0.3467 0.4434 0.3695 0.3499 0.1393 0.3008 0.3008 0.3021
0.2710 0.2444 0.2390 0.2277 0.2277 0.1849 0.1925 0.1925 0.1613 0.1697
0.1672 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85362771
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399216.72567336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74080050
PAW double counting = 61833.91364224 -60212.89236501
entropy T*S EENTRO = 0.00080910
eigenvalues EBANDS = -2556.49139703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56695590 eV
energy without entropy = -417.56776500 energy(sigma->0) = -417.56722560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11461
total energy-change (2. order) :-0.7136441E-01 (-0.4013281E-03)
number of electron 674.0000014 magnetization -0.1048375
augmentation part 200.2122850 magnetization -0.0809171
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.006046 electrons x Angstroem
Tr[quadrupol] -14401.413681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.235469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39796E-01 rms(broyden)= 0.39795E-01
rms(prec ) = 0.47104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
24.0163 9.1016 2.7290 2.2621 2.2621 1.6301 1.6301 1.6158 1.6158 1.2358
1.2358 0.9475 0.9475 0.9341 0.9341 0.7409 0.7409 0.6449 0.6449 0.5771
0.5173 0.5173 0.3467 0.3467 0.4035 0.3809 0.3450 0.1393 0.3011 0.3011
0.2973 0.2700 0.2453 0.2387 0.2277 0.2277 0.1849 0.1925 0.1925 0.1613
0.1697 0.1672 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88765555
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399212.06791459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67536761
PAW double counting = 61833.90647733 -60212.91434243
entropy T*S EENTRO = 0.00072350
eigenvalues EBANDS = -2561.15988722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63832031 eV
energy without entropy = -417.63904381 energy(sigma->0) = -417.63856148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.4865572E-01 (-0.2588648E-03)
number of electron 674.0000014 magnetization -0.1745465
augmentation part 200.2041722 magnetization -0.1313589
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.005002 electrons x Angstroem
Tr[quadrupol] -14401.429552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.194800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32801E-01 rms(broyden)= 0.32800E-01
rms(prec ) = 0.39010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
24.1851 9.5566 2.6653 2.6653 1.7451 1.6231 1.6231 1.6240 1.6240 1.5068
1.5068 1.0278 1.0278 0.9205 0.9205 0.7409 0.7409 0.6801 0.6801 0.5681
0.5681 0.5613 0.3467 0.3467 0.4300 0.3735 0.3630 0.1393 0.3168 0.3023
0.3023 0.2950 0.2698 0.2445 0.2387 0.2277 0.2277 0.1849 0.1925 0.1925
0.1613 0.1697 0.1672 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45738674
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399214.14017442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64365470
PAW double counting = 61833.79660323 -60212.80455735
entropy T*S EENTRO = 0.00071947
eigenvalues EBANDS = -2558.67420835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68697603 eV
energy without entropy = -417.68769550 energy(sigma->0) = -417.68721585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.3453438E-01 (-0.1293998E-03)
number of electron 674.0000014 magnetization -0.2702385
augmentation part 200.1992651 magnetization -0.2086934
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.011892 electrons x Angstroem
Tr[quadrupol] -14401.486313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.853440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23185E-01 rms(broyden)= 0.23184E-01
rms(prec ) = 0.25965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
24.2249 8.1389 2.9397 1.6929 1.6929 2.0814 1.7128 1.7128 1.1856 1.1856
0.8463 0.8463 0.8202 0.8202 0.5251 0.5251 0.5716 0.5716 0.5051 0.5051
0.4391 0.3776 0.3623 0.1241 0.3293 0.3080 0.2920 0.2920 0.1652 0.1661
0.1661 0.1697 0.1917 0.1887 0.2752 0.2673 0.2270 0.2438 0.2373 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.79874358
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399217.68406000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62262032
PAW double counting = 61830.13636152 -60209.11901333
entropy T*S EENTRO = 0.00073883
eigenvalues EBANDS = -2554.51050128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72151040 eV
energy without entropy = -417.72224924 energy(sigma->0) = -417.72175668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.3239273E-02 (-0.1443597E-03)
number of electron 674.0000014 magnetization -0.0511641
augmentation part 200.1915188 magnetization 0.0378017
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.043981 electrons x Angstroem
Tr[quadrupol] -14401.814836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -3.812378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16147E-01 rms(broyden)= 0.16146E-01
rms(prec ) = 0.16964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
23.8018 8.9365 2.9800 2.0873 2.0873 1.6843 1.6843 1.6796 1.2368 1.2368
0.9204 0.9204 0.7613 0.7613 0.6396 0.6396 0.6136 0.6136 0.5527 0.5527
0.4400 0.3869 0.1226 0.3598 0.3355 0.3355 0.2972 0.2972 0.2888 0.1651
0.1661 0.1661 0.1698 0.1915 0.1890 0.2703 0.2523 0.2421 0.2368 0.2357
0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83975303
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399228.38141503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64352138
PAW double counting = 61822.33844770 -60201.26545141
entropy T*S EENTRO = 0.00102322
eigenvalues EBANDS = -2540.93422852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72474968 eV
energy without entropy = -417.72577290 energy(sigma->0) = -417.72509075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11870
total energy-change (2. order) :-0.4586312E-01 (-0.1663264E-03)
number of electron 674.0000014 magnetization 0.0033816
augmentation part 200.1833881 magnetization 0.0389359
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.058810 electrons x Angstroem
Tr[quadrupol] -14401.795047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -5.448724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13533E-01 rms(broyden)= 0.13533E-01
rms(prec ) = 0.17740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
23.7846 9.7519 2.9590 2.2347 2.2347 1.6868 1.6868 1.4206 1.2661 1.2661
1.1146 1.1146 0.8008 0.8008 0.7023 0.7023 0.5201 0.5201 0.5968 0.5968
0.5318 0.3993 0.1225 0.3692 0.3366 0.3366 0.3118 0.3118 0.2974 0.2907
0.1651 0.1662 0.1662 0.1698 0.1916 0.1890 0.2701 0.2268 0.2448 0.2389
0.2389 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.20336263
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399230.69955058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61496251
PAW double counting = 61821.87599791 -60200.76574133
entropy T*S EENTRO = 0.00090901
eigenvalues EBANDS = -2537.03415290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77061279 eV
energy without entropy = -417.77152181 energy(sigma->0) = -417.77091580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.3551063E-01 (-0.6107245E-04)
number of electron 674.0000014 magnetization -0.0599349
augmentation part 200.1826502 magnetization -0.0435325
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.064712 electrons x Angstroem
Tr[quadrupol] -14401.868781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -4.257813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10182E-01 rms(broyden)= 0.10182E-01
rms(prec ) = 0.14080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
23.9518 10.2022 2.9188 2.3141 2.3141 1.6804 1.6804 1.4019 1.4019 1.2872
1.2872 1.2426 0.8345 0.8345 0.7083 0.6649 0.6649 0.5177 0.5177 0.5527
0.5527 0.4382 0.1219 0.3924 0.3475 0.3475 0.3360 0.1652 0.1661 0.1661
0.1698 0.1913 0.1892 0.3205 0.3089 0.2968 0.2904 0.2703 0.2274 0.2376
0.2376 0.2453 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39425254
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399230.71644573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57993456
PAW double counting = 61820.39992667 -60199.27440306
entropy T*S EENTRO = 0.00095738
eigenvalues EBANDS = -2538.22394574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80612343 eV
energy without entropy = -417.80708080 energy(sigma->0) = -417.80644255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.3180469E-01 (-0.3215994E-04)
number of electron 674.0000014 magnetization -0.0537052
augmentation part 200.1861675 magnetization -0.0297438
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.071542 electrons x Angstroem
Tr[quadrupol] -14401.930459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -3.639939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79376E-02 rms(broyden)= 0.79373E-02
rms(prec ) = 0.10853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
23.9312 10.9689 2.9397 2.4501 2.4501 1.6843 1.6843 1.5929 1.4957 1.4957
1.2898 1.2898 0.8315 0.8315 0.7233 0.7233 0.7206 0.5113 0.5113 0.6009
0.6009 0.5601 0.1226 0.3950 0.3754 0.3427 0.3427 0.3249 0.1654 0.1660
0.1660 0.1698 0.1913 0.1892 0.3074 0.3002 0.2948 0.2865 0.2695 0.2274
0.2450 0.2375 0.2375 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.01209868
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399230.45965081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54050573
PAW double counting = 61817.68213452 -60196.55334648
entropy T*S EENTRO = 0.00104264
eigenvalues EBANDS = -2539.09431234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83792812 eV
energy without entropy = -417.83897075 energy(sigma->0) = -417.83827566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10794
total energy-change (2. order) :-0.2054552E-01 (-0.3042508E-04)
number of electron 674.0000014 magnetization -0.0533092
augmentation part 200.1871891 magnetization -0.0356170
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.080296 electrons x Angstroem
Tr[quadrupol] -14402.000950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -3.366626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66193E-02 rms(broyden)= 0.66190E-02
rms(prec ) = 0.86380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
18.8842 8.4813 2.3630 2.3630 1.7196 1.7196 1.8952 1.8952 1.3929 0.9629
0.9629 0.8828 0.8828 0.8234 0.6652 0.5906 0.5906 0.4670 0.4670 0.3515
0.3515 0.3937 0.3573 0.3344 0.1583 0.1634 0.1694 0.1694 0.1679 0.1908
0.1983 0.3177 0.2873 0.2873 0.2747 0.2651 0.2579 0.2383 0.2435 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28537316
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399231.45519158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51869911
PAW double counting = 61816.02071697 -60194.88758846
entropy T*S EENTRO = 0.00107286
eigenvalues EBANDS = -2538.37515564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85847364 eV
energy without entropy = -417.85954650 energy(sigma->0) = -417.85883126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8552
total energy-change (2. order) :-0.1394177E-02 (-0.4456737E-05)
number of electron 674.0000014 magnetization -0.0376507
augmentation part 200.1871963 magnetization -0.0205035
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.083484 electrons x Angstroem
Tr[quadrupol] -14402.078155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction -3.002122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36580E-02 rms(broyden)= 0.36576E-02
rms(prec ) = 0.39835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
19.1608 9.0723 2.5145 2.5145 1.7520 1.7520 2.0707 1.7806 1.5411 1.0363
1.0363 0.8682 0.8682 0.8022 0.7195 0.6178 0.6178 0.4965 0.4965 0.3860
0.3860 0.4014 0.3521 0.3521 0.3328 0.1615 0.1615 0.1690 0.1690 0.1677
0.1908 0.2115 0.2115 0.2866 0.2866 0.2853 0.2731 0.2688 0.2346 0.2475
0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64986143
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399232.71683100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51978130
PAW double counting = 61816.61256797 -60195.48805931
entropy T*S EENTRO = 0.00108743
eigenvalues EBANDS = -2537.47187558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85986782 eV
energy without entropy = -417.86095525 energy(sigma->0) = -417.86023029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8513
total energy-change (2. order) :-0.3018157E-02 (-0.5778414E-05)
number of electron 674.0000014 magnetization -0.0318995
augmentation part 200.1865011 magnetization -0.0188046
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.088100 electrons x Angstroem
Tr[quadrupol] -14402.062931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -4.219551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28430E-02 rms(broyden)= 0.28428E-02
rms(prec ) = 0.33880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
19.1870 9.7522 3.1591 2.2409 2.2409 1.7650 1.7650 1.8005 1.5453 1.0402
1.0402 0.9462 0.9462 0.8607 0.8607 0.6170 0.6170 0.5051 0.5051 0.4351
0.4351 0.3596 0.3596 0.3668 0.3489 0.1607 0.1607 0.1676 0.1676 0.1682
0.1904 0.1965 0.3260 0.2938 0.2938 0.2872 0.2687 0.2687 0.2405 0.2405
0.2388 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.43240974
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399233.77672908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51904518
PAW double counting = 61816.44286418 -60195.31653056
entropy T*S EENTRO = 0.00109757
eigenvalues EBANDS = -2535.19864296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86288597 eV
energy without entropy = -417.86398355 energy(sigma->0) = -417.86325183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8244
total energy-change (2. order) :-0.1859321E-02 (-0.4858308E-05)
number of electron 674.0000014 magnetization -0.0167251
augmentation part 200.1865921 magnetization -0.0060811
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.092010 electrons x Angstroem
Tr[quadrupol] -14402.099477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -4.406806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20161E-02 rms(broyden)= 0.20157E-02
rms(prec ) = 0.21338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
19.0390 10.2315 3.5408 2.2497 2.2497 1.7382 1.7382 1.6734 1.6734 1.1068
1.1068 1.0402 1.0402 0.8956 0.8956 0.5955 0.5955 0.5478 0.5478 0.5468
0.3594 0.3594 0.4175 0.3639 0.3470 0.3470 0.1586 0.1630 0.1686 0.1686
0.1679 0.1905 0.1967 0.3045 0.2908 0.2908 0.2849 0.2680 0.2680 0.2405
0.2405 0.2391 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.24513393
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399234.71365097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51819960
PAW double counting = 61816.11663184 -60194.98850640
entropy T*S EENTRO = 0.00111336
eigenvalues EBANDS = -2534.07726661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86474530 eV
energy without entropy = -417.86585865 energy(sigma->0) = -417.86511642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7041
total energy-change (2. order) :-0.4951728E-03 (-0.1736064E-05)
number of electron 674.0000014 magnetization -0.0089564
augmentation part 200.1864909 magnetization -0.0024967
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.094138 electrons x Angstroem
Tr[quadrupol] -14402.123680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction -4.508729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15214E-02 rms(broyden)= 0.15210E-02
rms(prec ) = 0.17425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
18.9955 10.3582 3.7189 2.2587 2.2587 1.7173 1.7173 1.7905 1.7905 1.3354
1.0323 1.0323 0.9964 0.9159 0.9159 0.6485 0.6485 0.6334 0.5257 0.5257
0.3890 0.3890 0.4137 0.3648 0.3564 0.3564 0.1588 0.1611 0.1668 0.1668
0.1684 0.1877 0.1935 0.3229 0.2324 0.2324 0.2917 0.2917 0.2867 0.2820
0.2699 0.2397 0.2586 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.14319922
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399235.35539379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51881227
PAW double counting = 61816.21560302 -60195.08633160
entropy T*S EENTRO = 0.00109920
eigenvalues EBANDS = -2533.33582874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86524047 eV
energy without entropy = -417.86633967 energy(sigma->0) = -417.86560687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6420
total energy-change (2. order) :-0.1334674E-03 (-0.5900765E-06)
number of electron 674.0000014 magnetization -0.0034709
augmentation part 200.1863636 magnetization 0.0008649
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.095088 electrons x Angstroem
Tr[quadrupol] -14402.135739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction -4.554217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92650E-03 rms(broyden)= 0.92611E-03
rms(prec ) = 0.10686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
12.1495 8.9487 3.1574 2.4548 1.4116 1.4116 1.8651 1.8651 1.7669 1.0980
0.9812 0.9812 0.8699 0.6768 0.6768 0.5984 0.5722 0.4211 0.4211 0.4698
0.4129 0.3644 0.3644 0.3431 0.1466 0.1878 0.1610 0.1696 0.1652 0.1675
0.3004 0.3004 0.2932 0.2247 0.2697 0.2668 0.2365 0.2405 0.2490 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09770596
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399235.68840557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51925783
PAW double counting = 61816.38779231 -60195.25778312
entropy T*S EENTRO = 0.00110115
eigenvalues EBANDS = -2532.95864244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86537394 eV
energy without entropy = -417.86647508 energy(sigma->0) = -417.86574099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6294
total energy-change (2. order) :-0.2711568E-03 (-0.4931010E-06)
number of electron 674.0000014 magnetization -0.0038677
augmentation part 200.1863709 magnetization -0.0014454
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.095785 electrons x Angstroem
Tr[quadrupol] -14402.125321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction -4.873378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83037E-03 rms(broyden)= 0.82993E-03
rms(prec ) = 0.10050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
12.2081 8.9886 3.3266 2.4864 1.9004 1.9004 1.4323 1.4323 1.7672 1.1170
1.0455 1.0455 0.8765 0.7665 0.6656 0.6656 0.5808 0.5115 0.4029 0.4029
0.4149 0.3716 0.3716 0.1399 0.1901 0.1617 0.1652 0.1693 0.1674 0.3424
0.3351 0.3077 0.3077 0.2905 0.2662 0.2662 0.2559 0.2472 0.2390 0.2390
0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77854092
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399235.84835516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51940661
PAW double counting = 61816.53456685 -60195.40422791
entropy T*S EENTRO = 0.00109930
eigenvalues EBANDS = -2532.48027564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86564509 eV
energy without entropy = -417.86674439 energy(sigma->0) = -417.86601153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4707
total energy-change (2. order) :-0.3516417E-03 (-0.3282087E-06)
number of electron 674.0000014 magnetization -0.0029584
augmentation part 200.1864716 magnetization -0.0007947
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.096242 electrons x Angstroem
Tr[quadrupol] -14402.113908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -5.183813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67154E-03 rms(broyden)= 0.67107E-03
rms(prec ) = 0.84579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
12.2733 8.9958 3.3229 2.4866 2.0110 2.0110 1.7633 1.4176 1.4176 1.0535
1.0535 1.1097 1.0678 0.8581 0.6730 0.6730 0.5702 0.5360 0.5360 0.4006
0.4006 0.4121 0.1307 0.3643 0.3565 0.3565 0.1918 0.1633 0.1652 0.1691
0.1674 0.3086 0.2950 0.2950 0.2836 0.2665 0.2665 0.2578 0.2472 0.2388
0.2388 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.46810394
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399235.93500848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51901476
PAW double counting = 61816.56786943 -60195.43777015
entropy T*S EENTRO = 0.00109246
eigenvalues EBANDS = -2532.08289865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86599673 eV
energy without entropy = -417.86708920 energy(sigma->0) = -417.86636089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4004
total energy-change (2. order) :-0.1788682E-03 (-0.1885484E-06)
number of electron 674.0000014 magnetization -0.0031227
augmentation part 200.1864476 magnetization -0.0014386
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.096622 electrons x Angstroem
Tr[quadrupol] -14402.102776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction -5.492533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49447E-03 rms(broyden)= 0.49384E-03
rms(prec ) = 0.63419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
12.3354 9.0551 3.5520 2.4876 2.0664 2.0664 1.4010 1.4010 1.8222 1.5566
1.0619 1.0619 1.0516 0.8580 0.7320 0.6562 0.6562 0.5921 0.5158 0.4757
0.4057 0.4057 0.4123 0.1307 0.3582 0.3582 0.3638 0.1915 0.1634 0.1654
0.1672 0.1690 0.3091 0.2949 0.2949 0.2800 0.2667 0.2667 0.2580 0.2469
0.2390 0.2390 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.15938182
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399236.05690389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51913781
PAW double counting = 61816.64077417 -60195.51103205
entropy T*S EENTRO = 0.00109378
eigenvalues EBANDS = -2531.65222719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86617560 eV
energy without entropy = -417.86726938 energy(sigma->0) = -417.86654019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4238
total energy-change (2. order) :-0.1388361E-03 (-0.1803409E-06)
number of electron 674.0000014 magnetization -0.0033589
augmentation part 200.1864178 magnetization -0.0017892
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.097185 electrons x Angstroem
Tr[quadrupol] -14402.094308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction -5.814509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41458E-03 rms(broyden)= 0.41383E-03
rms(prec ) = 0.51198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
12.3325 9.0908 3.8866 2.4395 2.1562 2.1562 1.8152 1.8152 1.3963 1.3963
1.0722 1.0722 0.9727 0.9727 0.8315 0.6721 0.6721 0.5665 0.5665 0.5294
0.3982 0.3982 0.4122 0.1289 0.3645 0.3645 0.3547 0.1639 0.1653 0.1686
0.1686 0.1921 0.3184 0.3100 0.3100 0.2937 0.2710 0.2665 0.2665 0.2641
0.2466 0.2389 0.2402 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.83740221
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399236.25466322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51944878
PAW double counting = 61816.66733970 -60195.53774216
entropy T*S EENTRO = 0.00109719
eigenvalues EBANDS = -2531.13279689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86631444 eV
energy without entropy = -417.86741163 energy(sigma->0) = -417.86668017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3724
total energy-change (2. order) :-0.7544804E-04 (-0.1075908E-06)
number of electron 674.0000014 magnetization 0.0000353
augmentation part 200.1863906 magnetization 0.0015873
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.097646 electrons x Angstroem
Tr[quadrupol] -14402.084812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -6.133447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30379E-03 rms(broyden)= 0.30277E-03
rms(prec ) = 0.35644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
11.1141 3.9140 3.9140 2.4673 2.2307 1.2463 1.2463 1.5413 1.3245 1.3245
1.3244 1.0365 0.8707 0.7668 0.6868 0.6868 0.5890 0.5269 0.5026 0.5026
0.4237 0.1289 0.3841 0.3582 0.1494 0.1646 0.1669 0.1669 0.3187 0.3187
0.3067 0.2253 0.2936 0.2407 0.2407 0.2481 0.2481 0.2688 0.2649 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.51846186
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399236.41921425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51968261
PAW double counting = 61816.65428539 -60195.52481794
entropy T*S EENTRO = 0.00109754
eigenvalues EBANDS = -2530.64948503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86638989 eV
energy without entropy = -417.86748742 energy(sigma->0) = -417.86675573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3413
total energy-change (2. order) :-0.3147597E-04 (-0.8013456E-07)
number of electron 674.0000014 magnetization -0.0020756
augmentation part 200.1863063 magnetization -0.0014245
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.098142 electrons x Angstroem
Tr[quadrupol] -14402.059726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -6.750194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28542E-03 rms(broyden)= 0.28434E-03
rms(prec ) = 0.38298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
11.2762 3.7179 3.7179 2.8377 2.2384 1.6702 1.6702 1.2702 1.2702 1.4999
1.2014 1.0396 0.8239 0.8239 0.7356 0.6582 0.6582 0.6269 0.5540 0.5033
0.4275 0.1365 0.1446 0.3900 0.1646 0.1668 0.1670 0.3650 0.3561 0.3137
0.3137 0.3068 0.2244 0.2924 0.2392 0.2399 0.2481 0.2481 0.2780 0.2689
0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.90171191
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399236.58390052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52009534
PAW double counting = 61816.68938353 -60195.56019161
entropy T*S EENTRO = 0.00109535
eigenvalues EBANDS = -2529.86821531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86642136 eV
energy without entropy = -417.86751671 energy(sigma->0) = -417.86678648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3650
total energy-change (2. order) :-0.1050156E-03 (-0.6309095E-07)
number of electron 674.0000014 magnetization -0.0021287
augmentation part 200.1863641 magnetization -0.0010955
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.096995 electrons x Angstroem
Tr[quadrupol] -14402.266223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction -2.619767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96001E-03 rms(broyden)= 0.95962E-03
rms(prec ) = 0.13885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
11.3641 3.5316 3.5316 3.2174 2.2488 1.8206 1.8206 1.3611 1.3611 1.5272
1.2391 1.0384 0.8690 0.8521 0.7388 0.6822 0.6822 0.0357 0.5877 0.5877
0.5499 0.4902 0.4026 0.3847 0.1643 0.1654 0.1654 0.1671 0.3679 0.3522
0.3208 0.3142 0.3067 0.2894 0.2783 0.2783 0.2337 0.2650 0.2539 0.2403
0.2443 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03214536
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399236.61172236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51996691
PAW double counting = 61816.64833832 -60195.51933240
entropy T*S EENTRO = 0.00110139
eigenvalues EBANDS = -2533.97062356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86652638 eV
energy without entropy = -417.86762777 energy(sigma->0) = -417.86689351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2604
total energy-change (2. order) :-0.3446820E-04 (-0.1343838E-07)
number of electron 674.0000014 magnetization -0.0016973
augmentation part 200.1863717 magnetization -0.0006878
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.096945 electrons x Angstroem
Tr[quadrupol] -14402.355223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction -0.882935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78521E-03 rms(broyden)= 0.78482E-03
rms(prec ) = 0.11517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
11.4054 3.6115 3.6115 3.4246 2.2297 2.1503 1.7835 1.2865 1.2865 1.5271
1.2823 1.0521 0.8810 0.8486 0.7505 0.6842 0.6842 0.6628 0.6248 0.0351
0.5583 0.5033 0.4534 0.4021 0.1641 0.1654 0.1654 0.1671 0.3747 0.3579
0.3211 0.3103 0.3103 0.3101 0.2962 0.2387 0.2387 0.2446 0.2474 0.2541
0.2638 0.2784 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76897731
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399236.63178035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51994525
PAW double counting = 61816.62452393 -60195.49541076
entropy T*S EENTRO = 0.00110123
eigenvalues EBANDS = -2535.68751741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86656085 eV
energy without entropy = -417.86766208 energy(sigma->0) = -417.86692792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.5712565E-05 (-0.1807372E-08)
number of electron 674.0000014 magnetization -0.0016973
augmentation part 200.1863717 magnetization -0.0006878
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.096961 electrons x Angstroem
Tr[quadrupol] -14402.399175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction -0.015200 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63671231
Ewald energy TEWEN = 349324.08296664
-Hartree energ DENC = -399236.62792806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51995360
PAW double counting = 61816.62448007 -60195.49530753
entropy T*S EENTRO = 0.00109932
eigenvalues EBANDS = -2536.55917622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86656656 eV
energy without entropy = -417.86766588 energy(sigma->0) = -417.86693300
--------------------------------------------------------------------------------------------------------
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 -73.8364 2 -73.8357 3 -73.8388 4 -73.8279 5 -73.8293
6 -73.8116 7 -73.8293 8 -73.8284 9 -73.8135 10 -73.8272
11 -73.8283 12 -73.8294 13 -73.8130 14 -73.8266 15 -73.8277
16 -73.8067 17 -74.3633 18 -74.3570 19 -74.3718 20 -74.3620
21 -74.3614 22 -74.3633 23 -74.3584 24 -74.3332 25 -74.3613
26 -74.3669 27 -74.3584 28 -74.3363 29 -74.3754 30 -74.3670
31 -74.3309 32 -74.3687 33 -74.3718 34 -74.3593 35 -74.3821
36 -74.3654 37 -74.3586 38 -74.3671 39 -74.3662 40 -74.3594
41 -74.3610 42 -74.3739 43 -74.3685 44 -74.3647 45 -74.3617
46 -74.3688 47 -74.3637 48 -74.3552 49 -73.9248 50 -73.8298
51 -74.1686 52 -73.8390 53 -73.8337 54 -73.8591 55 -73.8311
56 -73.8723 57 -73.8342 58 -73.8376 59 -73.8532 60 -73.8658
61 -73.8684 62 -73.8469 63 -73.8757 64 -73.8668 65 -40.9873
66 -40.7013 67 -39.7225 68 -40.6463 69 -77.5854 70 -77.0910
71 -76.3170 72 -76.4083 73 -94.7113
E-fermi : -0.1885 XC(G=0): -5.1594 alpha+bet : -5.3838
Fermi energy: -0.1885175217
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3178 1.00000
2 -22.0931 1.00000
3 -21.4029 1.00000
4 -20.7511 1.00000
5 -10.4139 1.00000
6 -9.8042 1.00000
7 -9.7500 1.00000
8 -9.4763 1.00000
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10 -7.9772 1.00000
11 -7.9657 1.00000
12 -7.9614 1.00000
13 -7.9600 1.00000
14 -7.9572 1.00000
15 -7.9549 1.00000
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21 -7.0281 1.00000
22 -6.9442 1.00000
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24 -6.8877 1.00000
25 -6.8862 1.00000
26 -6.8593 1.00000
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31 -6.7315 1.00000
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239 -2.2009 1.00000
240 -2.1982 1.00000
241 -2.1971 1.00000
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244 -2.1261 1.00000
245 -2.1233 1.00000
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255 -1.7854 1.00000
256 -1.7724 1.00000
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258 -1.7530 1.00000
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260 -1.7376 1.00000
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262 -1.7319 1.00000
263 -1.7176 1.00000
264 -1.7136 1.00000
265 -1.7096 1.00000
266 -1.7056 1.00000
267 -1.7013 1.00000
268 -1.6998 1.00000
269 -1.5410 1.00000
270 -1.5378 1.00000
271 -1.5355 1.00000
272 -1.5223 1.00000
273 -1.5105 1.00000
274 -1.5085 1.00000
275 -1.4889 1.00000
276 -1.4841 1.00000
277 -1.4742 1.00000
278 -1.4692 1.00000
279 -1.4627 1.00000
280 -1.4425 1.00000
281 -1.4238 1.00000
282 -1.4198 1.00000
283 -1.4136 1.00000
284 -1.4098 1.00000
285 -1.4015 1.00000
286 -1.3753 1.00000
287 -1.3666 1.00000
288 -1.2593 1.00000
289 -1.2577 1.00000
290 -1.2437 1.00000
291 -1.2414 1.00000
292 -1.2405 1.00000
293 -1.2344 1.00000
294 -1.2332 1.00000
295 -1.1518 1.00000
296 -1.1479 1.00000
297 -1.1370 1.00000
298 -0.9547 1.00000
299 -0.9492 1.00000
300 -0.9229 1.00000
301 -0.7595 1.00000
302 -0.7517 1.00000
303 -0.7307 1.00000
304 -0.7277 1.00000
305 -0.7250 1.00000
306 -0.7226 1.00000
307 -0.6675 1.00000
308 -0.6638 1.00000
309 -0.6407 1.00000
310 -0.5332 1.00000
311 -0.5279 1.00000
312 -0.5241 1.00000
313 -0.5166 1.00000
314 -0.5138 1.00000
315 -0.4496 1.00000
316 -0.4124 1.00000
317 -0.4013 1.00000
318 -0.3484 1.00003
319 -0.3282 1.00028
320 -0.3256 1.00037
321 -0.3186 1.00073
322 -0.2197 0.93005
323 -0.2103 0.83301
324 -0.1685 0.18940
325 -0.1650 0.14680
326 -0.1520 0.02966
327 -0.1492 0.01374
328 -0.1475 0.00494
329 -0.1470 0.00274
330 -0.1451 -0.00535
331 -0.1424 -0.01512
332 -0.1403 -0.02103
333 -0.1386 -0.02503
334 -0.1354 -0.03047
335 -0.1154 -0.02932
336 -0.0976 -0.01371
337 -0.0952 -0.01204
338 -0.0928 -0.01042
339 0.0531 -0.00000
340 0.0669 -0.00000
341 0.0725 -0.00000
342 0.0770 -0.00000
343 0.0846 -0.00000
344 0.0897 -0.00000
345 0.0926 -0.00000
346 0.0928 -0.00000
347 0.1049 -0.00000
348 0.1070 -0.00000
349 0.1105 -0.00000
350 0.1137 -0.00000
351 0.1151 -0.00000
352 0.1192 -0.00000
353 0.2479 -0.00000
354 0.3772 -0.00000
355 0.3827 -0.00000
356 0.3956 -0.00000
357 0.4315 -0.00000
358 0.4317 -0.00000
359 0.4321 -0.00000
360 0.5089 -0.00000
361 0.7520 -0.00000
362 0.7562 -0.00000
363 0.8041 -0.00000
364 1.2484 0.00000
365 1.8686 0.00000
366 1.8721 0.00000
367 1.8743 0.00000
368 1.8762 0.00000
369 1.8777 0.00000
370 1.8782 0.00000
371 2.1325 0.00000
372 2.1391 0.00000
373 2.1726 0.00000
374 2.1760 0.00000
375 2.1902 0.00000
376 2.2027 0.00000
377 2.2091 0.00000
378 2.2207 0.00000
379 2.3498 0.00000
380 2.4010 0.00000
381 2.4038 0.00000
382 2.4148 0.00000
383 2.4192 0.00000
384 2.4269 0.00000
385 2.4584 0.00000
386 2.5473 0.00000
387 2.5524 0.00000
388 2.5826 0.00000
389 2.8775 0.00000
390 2.8837 0.00000
391 2.8917 0.00000
392 3.4862 0.00000
393 3.5101 0.00000
394 3.5144 0.00000
395 3.5219 0.00000
396 3.5417 0.00000
397 3.6177 0.00000
398 4.1557 0.00000
399 4.2955 0.00000
400 4.3713 0.00000
401 4.4774 0.00000
402 4.4992 0.00000
403 4.5653 0.00000
404 4.7231 0.00000
405 5.0541 0.00000
406 5.2419 0.00000
407 5.3038 0.00000
408 5.3190 0.00000
409 5.3420 0.00000
410 5.3764 0.00000
411 5.3899 0.00000
412 5.4150 0.00000
413 5.4521 0.00000
414 5.5237 0.00000
415 5.6874 0.00000
416 5.7930 0.00000
417 5.8242 0.00000
418 5.8812 0.00000
419 5.9031 0.00000
420 5.9287 0.00000
421 5.9744 0.00000
422 6.0576 0.00000
423 6.0999 0.00000
424 6.2519 0.00000
425 6.3041 0.00000
426 6.4018 0.00000
427 6.4131 0.00000
428 6.4395 0.00000
429 6.4655 0.00000
430 6.5249 0.00000
431 6.6202 0.00000
432 6.7650 0.00000
433 6.7866 0.00000
434 6.8273 0.00000
435 6.8719 0.00000
436 6.9782 0.00000
437 6.9948 0.00000
438 7.0196 0.00000
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440 7.1658 0.00000
441 7.1777 0.00000
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443 7.2084 0.00000
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445 7.2610 0.00000
446 7.2853 0.00000
447 7.3591 0.00000
448 7.4721 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3177 1.00000
2 -22.0929 1.00000
3 -21.4027 1.00000
4 -20.7510 1.00000
5 -10.4138 1.00000
6 -9.7532 1.00000
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11 -8.2651 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) -37.62416
E6 (eV) : -19.8797
E8 (eV) : -17.7444
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 384958.77947384230.77040************ -196.65816 254.90965 133.71540
Hartree395172.52649394592.50464************ -79.41575 187.26960 172.70423
E(xc) -2990.49350 -2991.16240 -3010.30292 -0.47418 0.22559 -0.24713
Local ************************798209.42072 251.47380 -435.98558 -313.76035
n-local 308.34615 308.04241 243.43664 -0.33292 0.21809 -0.78694
augment 3336.00793 3337.21431 3450.69996 1.15580 -0.79047 0.39358
Kinetic 9851.66207 9857.23858 10173.42197 23.50237 -5.41045 8.58013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59494 -39.53445 -26.56557 0.00025 -0.01944 -0.03362
-------------------------------------------------------------------------------------
Total -65.55397 -66.74792 -0.38546 -0.74879 0.41698 0.56531
in kB -33.96069 -34.57922 -0.19969 -0.38792 0.21602 0.29286
external pressure = -22.91 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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.310E+01 0.150E+02 -.773E+03 0.316E+01 -.149E+02 0.772E+03 -.511E-01 -.299E-01 0.533E+00 -.202E-02 -.988E-03 0.441E-01
-.753E+00 -.237E+00 -.786E+03 0.778E+00 0.242E+00 0.785E+03 -.216E-01 -.328E-02 0.483E+00 -.384E-03 0.168E-02 0.435E-01
0.407E+01 0.135E+02 -.777E+03 -.407E+01 -.135E+02 0.777E+03 -.453E-02 -.332E-02 0.451E+00 -.150E-02 0.667E-03 0.434E-01
0.505E+01 -.617E+01 -.778E+03 -.500E+01 0.617E+01 0.778E+03 -.478E-01 0.209E-02 0.531E+00 0.202E-03 -.465E-03 0.435E-01
-.106E+02 -.732E+01 -.775E+03 0.106E+02 0.730E+01 0.775E+03 0.212E-02 0.105E-01 0.484E+00 0.105E-02 0.157E-02 0.443E-01
-.144E+02 0.916E+01 -.751E+03 0.144E+02 -.923E+01 0.751E+03 -.420E-02 0.736E-01 0.523E+00 -.640E-03 -.112E-02 0.449E-01
-.810E+01 -.139E+02 -.746E+03 0.809E+01 0.139E+02 0.746E+03 0.196E-01 -.172E-01 0.416E+00 -.187E-02 0.125E-02 0.443E-01
-.204E+01 0.400E+01 -.776E+03 0.206E+01 -.404E+01 0.776E+03 -.275E-01 0.400E-01 0.538E+00 0.318E-02 -.144E-02 0.442E-01
-.511E+01 -.801E+01 -.781E+03 0.510E+01 0.799E+01 0.781E+03 0.407E-02 0.900E-02 0.477E+00 -.132E-03 0.316E-02 0.433E-01
0.283E+01 0.273E+01 -.781E+03 -.287E+01 -.270E+01 0.780E+03 0.439E-01 -.358E-01 0.529E+00 0.193E-02 0.176E-03 0.433E-01
0.737E+00 -.143E+02 -.770E+03 -.801E+00 0.143E+02 0.769E+03 0.667E-01 -.223E-01 0.551E+00 0.319E-03 0.100E-02 0.434E-01
-.381E+01 0.449E+01 -.787E+03 0.380E+01 -.449E+01 0.787E+03 0.899E-02 0.387E-02 0.397E+00 0.160E-02 -.148E-02 0.438E-01
-.390E+02 0.220E+02 -.242E+04 0.395E+02 -.220E+02 0.242E+04 -.538E+00 0.712E-01 0.132E+01 -.167E-02 -.477E-03 0.164E-01
0.470E+01 0.804E+02 -.257E+04 -.452E+01 -.808E+02 0.256E+04 -.179E+00 0.323E+00 0.986E+00 -.174E-02 -.367E-03 0.146E-01
0.596E+02 0.206E+02 -.244E+04 -.598E+02 -.208E+02 0.244E+04 0.880E-01 0.155E+00 0.213E+01 -.925E-03 -.102E-02 0.131E-01
-.322E+02 0.544E+02 -.260E+04 0.322E+02 -.544E+02 0.260E+04 -.328E-02 0.666E-02 0.676E+00 -.601E-03 -.968E-03 0.155E-01
0.109E+02 -.853E+02 -.253E+04 -.108E+02 0.857E+02 0.253E+04 -.181E+00 -.375E+00 0.831E+00 -.873E-03 0.157E-03 0.152E-01
0.498E+01 -.212E+02 -.263E+04 -.500E+01 0.212E+02 0.263E+04 0.102E-01 -.705E-02 0.931E+00 0.356E-03 -.301E-03 0.149E-01
0.433E+02 -.490E+02 -.259E+04 -.435E+02 0.493E+02 0.259E+04 0.132E+00 -.239E+00 0.745E+00 0.345E-03 -.593E-03 0.149E-01
0.149E+01 0.117E+02 -.263E+04 -.149E+01 -.117E+02 0.263E+04 0.619E-03 0.253E-01 0.954E+00 -.576E-03 0.324E-03 0.150E-01
0.330E+02 0.422E+02 -.261E+04 -.332E+02 -.425E+02 0.260E+04 0.177E+00 0.338E+00 0.120E+01 0.473E-03 0.197E-04 0.136E-01
0.373E+02 0.686E+01 -.260E+04 -.377E+02 -.685E+01 0.260E+04 0.364E+00 -.920E-02 0.108E+01 0.165E-02 -.942E-03 0.147E-01
-.646E+01 0.167E+02 -.263E+04 0.644E+01 -.167E+02 0.263E+04 0.184E-01 0.439E-02 0.972E+00 0.187E-02 -.582E-03 0.146E-01
-.546E+02 0.102E+02 -.258E+04 0.547E+02 -.101E+02 0.258E+04 -.304E-01 -.167E-01 0.806E+00 0.962E-03 -.320E-03 0.159E-01
-.561E+01 0.303E+01 -.263E+04 0.560E+01 -.310E+01 0.263E+04 0.317E-02 0.592E-01 0.991E+00 -.317E-03 0.183E-02 0.143E-01
-.454E+02 -.584E+02 -.257E+04 0.454E+02 0.583E+02 0.257E+04 0.259E-01 0.706E-01 0.500E+00 -.288E-03 0.134E-02 0.152E-01
-.757E+00 -.315E+02 -.262E+04 0.794E+00 0.314E+02 0.262E+04 -.382E-01 0.279E-01 0.970E+00 0.539E-03 0.134E-02 0.142E-01
-.103E+02 -.211E+02 -.262E+04 0.103E+02 0.211E+02 0.262E+04 0.330E-01 0.187E-02 0.982E+00 0.820E-03 0.624E-03 0.152E-01
-.500E+02 0.876E+02 -.281E+03 0.540E+02 -.940E+02 0.281E+03 -.412E+01 0.683E+01 0.717E+00 -.744E-04 -.259E-04 -.114E-02
-.496E+02 -.668E+02 -.259E+03 0.533E+02 0.720E+02 0.256E+03 -.385E+01 -.561E+01 0.348E+01 -.745E-04 -.361E-04 -.106E-02
-.342E+02 0.860E+00 -.316E+03 0.408E+02 -.588E+00 0.317E+03 -.676E+01 -.332E+00 -.168E+01 -.245E-03 -.466E-04 -.116E-02
0.530E+02 -.793E+02 -.326E+03 -.567E+02 0.868E+02 0.327E+03 0.355E+01 -.738E+01 -.162E+01 0.399E-04 -.200E-03 -.115E-02
-.198E+01 0.253E+02 -.172E+04 -.304E+02 -.196E+02 0.174E+04 0.327E+02 -.577E+01 -.191E+02 -.494E-03 -.237E-03 -.733E-02
0.143E+03 0.627E+02 -.187E+04 -.160E+03 -.100E+03 0.186E+04 0.173E+02 0.373E+02 0.458E+01 -.351E-03 -.154E-03 -.735E-02
-.316E+03 0.232E+02 -.141E+04 0.365E+03 -.223E+02 0.140E+04 -.483E+02 -.111E+01 0.124E+02 0.272E-03 -.151E-03 -.697E-02
0.141E+03 -.250E+03 -.141E+04 -.164E+03 0.294E+03 0.142E+04 0.221E+02 -.439E+02 -.104E+02 -.273E-03 0.210E-03 -.697E-02
0.975E+02 0.207E+03 -.146E+04 -.101E+03 -.213E+03 0.146E+04 0.333E+01 0.606E+01 -.178E+01 -.134E-03 -.138E-03 -.697E-02
-----------------------------------------------------------------------------------------------
-.159E+02 0.137E+02 0.132E+02 -.213E-12 0.853E-13 0.209E-10 0.159E+02 -.137E+02 -.150E+02 -.132E-02 -.703E-03 0.175E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08260 6.40046 29.03136 -0.002327 0.003420 0.051438
9.69757 8.79936 29.03104 -0.000671 -0.001518 0.047106
8.31249 6.40051 29.03116 0.002828 0.005588 0.049958
6.92566 8.80061 29.02698 -0.002650 0.003499 0.037091
12.46845 3.99882 29.03358 0.008990 0.002686 0.074243
11.08131 1.59844 29.02777 0.012862 0.011460 0.049234
9.69752 3.99877 29.02757 0.002018 -0.003320 0.042150
2.76742 1.59905 29.03327 0.003526 0.009908 0.065995
15.24064 8.80254 29.02803 -0.000660 -0.009795 0.047814
13.85451 6.40114 29.03263 -0.000529 -0.009579 0.075109
12.46939 8.80049 29.02803 0.002306 0.002458 0.047671
5.54014 6.40103 29.03200 -0.002565 -0.004364 0.067925
8.31370 1.59804 29.02769 -0.009099 0.007673 0.046400
6.92692 3.99903 29.03215 -0.008352 0.003599 0.063747
5.54077 1.59809 29.03299 -0.009367 0.006348 0.069907
4.15368 3.99931 29.03097 -0.005199 0.001416 0.075172
12.46892 7.19666 2.28172 0.012803 0.005124 -0.149771
11.08548 4.79990 2.28085 0.003447 -0.016250 -0.151040
9.69813 7.19858 2.28685 0.004257 0.000771 -0.151677
2.77364 4.79447 2.29608 -0.027739 0.022484 -0.174260
11.08152 9.59914 2.28134 0.010767 0.001600 -0.150238
4.15205 2.40384 2.29422 0.012200 -0.038027 -0.169047
8.31429 9.60025 2.27971 -0.006118 0.002425 -0.151912
1.39283 2.40373 2.28938 -0.022059 -0.013357 -0.162718
8.31284 4.80054 2.27880 -0.006764 -0.020912 -0.149033
6.92760 7.19960 2.27960 -0.011622 -0.002454 -0.139161
5.53455 4.79576 2.28971 0.039632 0.014916 -0.175516
4.15407 7.19141 2.28329 0.001748 0.020718 -0.157398
9.70055 2.39606 2.28051 -0.000576 0.025098 -0.143895
13.85694 9.60132 2.28027 -0.014913 -0.014188 -0.151988
6.91886 2.40121 2.28315 0.017344 -0.003668 -0.159776
11.08409 0.00050 2.27836 0.020683 -0.010943 -0.155130
5.52993 3.19694 4.54133 0.021637 -0.002451 0.114344
4.15668 5.58850 4.54720 0.007049 0.020808 0.125259
2.78215 3.20125 4.55972 -0.021996 -0.016013 0.116230
12.46988 5.59512 4.53169 -0.011476 0.006536 0.094485
6.93176 0.79595 4.52437 0.004301 -0.001959 0.066495
11.08861 7.99560 4.52763 0.002579 0.003319 0.071968
4.15546 0.79048 4.52976 -0.003699 -0.014593 0.087672
13.86063 7.99651 4.52267 0.000728 0.005323 0.061109
9.69952 5.59084 4.53028 -0.006977 -0.003827 0.082160
8.31799 3.18788 4.51715 -0.003264 0.000994 0.047585
6.93042 5.59884 4.52318 0.013923 0.009513 0.069853
11.08855 3.19170 4.52485 -0.004525 -0.000281 0.071683
8.31161 7.99563 4.52847 -0.006316 -0.002305 0.074000
1.38264 0.79681 4.52366 -0.000740 -0.006311 0.068583
5.53829 7.99953 4.51963 0.003334 0.003018 0.055803
9.70056 0.79410 4.53329 0.002084 -0.001754 0.059265
6.95245 3.98594 6.77807 -0.017410 -0.016712 -0.031497
5.55142 1.56704 6.81688 0.001920 -0.014098 0.014035
4.15495 3.98126 6.87801 -0.034066 0.014538 0.038670
8.31884 1.58509 6.83523 -0.001216 -0.015155 0.017534
5.55472 6.40646 6.81239 -0.017221 0.014585 0.011159
15.24498 8.79165 6.82661 -0.001745 -0.002121 0.015342
13.84789 6.40376 6.82098 0.002475 0.002957 0.014418
12.47452 8.78738 6.82442 -0.001065 0.005296 0.014352
2.76341 1.56770 6.82093 -0.004062 -0.002412 0.019207
12.45220 3.98986 6.82323 -0.009812 0.000586 0.016568
11.08461 1.58635 6.82788 0.000717 0.003101 0.018562
9.70315 3.98775 6.82974 0.026021 0.003692 0.015788
9.70098 8.78205 6.82580 -0.004569 -0.002223 0.011908
8.31857 6.38892 6.83981 0.012386 0.018956 0.018485
6.92955 8.78750 6.82297 -0.000647 -0.001731 0.012346
11.08294 6.39008 6.82815 -0.005039 -0.001930 0.010705
7.27647 3.38884 9.56295 -0.106361 0.376973 -0.179973
7.27410 4.93652 9.19933 -0.167793 -0.391164 0.094919
5.18234 4.15930 9.37152 -0.181580 -0.058752 -0.194427
3.81259 4.95300 9.31975 -0.149844 0.131833 0.017521
6.75383 4.22100 9.66150 0.330899 -0.045374 -0.175082
4.20345 4.08062 9.12834 0.036296 -0.102597 0.035499
8.50219 4.49544 11.77175 0.360958 -0.301460 0.185228
6.48067 5.72144 12.41474 -0.426885 0.121038 0.067640
7.10028 4.44758 12.12935 0.336803 0.259338 0.246196
-----------------------------------------------------------------------------------
total drift: 0.000130 0.000253 0.008199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4907287426 eV
energy without entropy= -455.4918280649 energy(sigma->0) = -455.49109518
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 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 7.203 7.790
8 0.375 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 7.203 7.790
12 0.374 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 0.273 7.197 7.836
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 0.273 7.197 7.836
22 0.366 0.274 7.198 7.837
23 0.366 0.273 7.198 7.837
24 0.365 0.273 7.201 7.839
25 0.366 0.273 7.198 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.201 7.838
29 0.366 0.274 7.195 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.272 7.201 7.839
32 0.365 0.273 7.196 7.835
33 0.367 0.277 7.197 7.841
34 0.366 0.275 7.198 7.839
35 0.367 0.276 7.195 7.838
36 0.366 0.275 7.199 7.839
37 0.366 0.274 7.199 7.839
38 0.366 0.274 7.198 7.838
39 0.366 0.275 7.199 7.840
40 0.366 0.274 7.200 7.840
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 0.273 7.199 7.838
46 0.366 0.275 7.198 7.839
47 0.367 0.275 7.199 7.840
48 0.366 0.275 7.200 7.840
49 0.377 0.225 7.215 7.816
50 0.375 0.214 7.211 7.800
51 0.355 0.239 7.168 7.762
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.804
54 0.376 0.216 7.201 7.793
55 0.376 0.215 7.211 7.802
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.209 7.795
58 0.375 0.214 7.208 7.797
59 0.376 0.215 7.202 7.793
60 0.376 0.217 7.202 7.796
61 0.376 0.216 7.200 7.793
62 0.377 0.217 7.204 7.799
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.146 0.605 0.342 2.094
66 1.127 0.607 0.333 2.068
67 1.131 0.730 0.334 2.195
68 1.174 0.629 0.353 2.156
69 0.147 0.642 0.000 0.789
70 0.147 0.639 0.000 0.786
71 0.155 0.625 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.521 0.699 0.112 1.332
--------------------------------------------------
tot 29.40 21.45 462.31 513.16
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): 6103.464
User time (sec): 5001.804
System time (sec): 1101.659
Elapsed time (sec): 6116.217
Maximum memory used (kb): 216628.
Average memory used (kb): N/A
Minor page faults: 283499
Major page faults: 8
Voluntary context switches: 3272