iterations/neb3_max1_image01_iter24_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.15 14:13:10
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.78 24 2.78
20 2.79
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.79
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.79
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.79
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.79
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 1 2.78 3 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77
35 2.78 16 2.78 5 2.79 10 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 33 2.77 39 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.79
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.79 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77
33 2.77 16 2.78 14 2.78 12 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.79 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.77 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 20 2.77 43 2.77 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 30 2.77 37 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.19 49 2.64
67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.19 65 2.19 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64
69 0.390 0.441 0.337- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.00
71 0.533 0.466 0.404-
72 0.283 0.596 0.430-
73 0.399 0.471 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666634780 0.666697820 0.999764680
0.416673590 0.916658050 0.999761570
0.416674190 0.666698560 0.999766990
0.166656820 0.916686680 0.999725910
0.916645690 0.416660390 0.999774620
0.916614820 0.166650510 0.999725900
0.666668400 0.416664300 0.999728650
0.166642010 0.166671080 0.999770060
0.916622140 0.916753170 0.999734760
0.916628240 0.666725990 0.999773710
0.666663720 0.916690030 0.999732080
0.166651150 0.666720310 0.999774660
0.666737160 0.166647530 0.999727330
0.416702690 0.416670660 0.999772870
0.416705950 0.166650560 0.999772890
0.166657010 0.416680310 0.999751170
0.750030940 0.749908670 0.078089370
0.750035460 0.500027100 0.078081460
0.500028480 0.749966590 0.078144830
0.000224830 0.499845130 0.078231690
0.499961290 0.999974560 0.078083260
0.249858700 0.250161890 0.078208420
0.250063060 0.000000460 0.078068910
0.000194690 0.250144040 0.078156520
0.500001610 0.500048720 0.078068820
0.250055240 0.749988120 0.078076750
0.249899200 0.499882470 0.078180350
0.000132510 0.749729750 0.078115650
0.750121370 0.249898880 0.078076400
0.750034020 0.000038760 0.078077190
0.499772190 0.250077140 0.078107600
0.999975890 0.000051870 0.078061560
0.332585580 0.333086340 0.156140600
0.084183720 0.582043550 0.156349630
0.084441680 0.333473190 0.156636110
0.833607100 0.582897750 0.155732010
0.584080560 0.082952310 0.155500390
0.584009910 0.832805230 0.155641610
0.333929950 0.082391350 0.155646540
0.834027540 0.832903030 0.155469050
0.583890660 0.582507890 0.155759690
0.584523320 0.332144040 0.155284830
0.333790940 0.583245800 0.155515940
0.834171820 0.332551360 0.155496310
0.333646910 0.832781800 0.155690350
0.083470360 0.083044430 0.155473810
0.083263060 0.833198560 0.155391450
0.833860280 0.082758150 0.155854860
0.419929690 0.415164090 0.233427530
0.419650410 0.163038440 0.234525620
0.167844340 0.414669120 0.236888030
0.668168100 0.165065690 0.235217160
0.167687890 0.667422970 0.234464880
0.917549410 0.915607940 0.234975290
0.915816810 0.667046460 0.234743110
0.667911730 0.915239400 0.234878310
0.167931060 0.163158430 0.234617060
0.915567100 0.415633200 0.234749990
0.917536780 0.165315430 0.234966720
0.667983740 0.415352240 0.235043800
0.418025350 0.914684320 0.234920020
0.417924580 0.665601950 0.235352930
0.167681190 0.915282080 0.234853570
0.667198520 0.665597420 0.235006830
0.475362210 0.352466990 0.330656370
0.396400310 0.510112890 0.318071860
0.251315970 0.431257320 0.323115920
0.085901780 0.511177560 0.320860870
0.389680960 0.440502240 0.337081770
0.169088120 0.422033970 0.313878900
0.533115340 0.466374520 0.404019460
0.283117620 0.596176930 0.430121280
0.399323910 0.470882970 0.411874270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66663478 0.66669782 0.99976468
0.41667359 0.91665805 0.99976157
0.41667419 0.66669856 0.99976699
0.16665682 0.91668668 0.99972591
0.91664569 0.41666039 0.99977462
0.91661482 0.16665051 0.99972590
0.66666840 0.41666430 0.99972865
0.16664201 0.16667108 0.99977006
0.91662214 0.91675317 0.99973476
0.91662824 0.66672599 0.99977371
0.66666372 0.91669003 0.99973208
0.16665115 0.66672031 0.99977466
0.66673716 0.16664753 0.99972733
0.41670269 0.41667066 0.99977287
0.41670595 0.16665056 0.99977289
0.16665701 0.41668031 0.99975117
0.75003094 0.74990867 0.07808937
0.75003546 0.50002710 0.07808146
0.50002848 0.74996659 0.07814483
0.00022483 0.49984513 0.07823169
0.49996129 0.99997456 0.07808326
0.24985870 0.25016189 0.07820842
0.25006306 0.00000046 0.07806891
0.00019469 0.25014404 0.07815652
0.50000161 0.50004872 0.07806882
0.25005524 0.74998812 0.07807675
0.24989920 0.49988247 0.07818035
0.00013251 0.74972975 0.07811565
0.75012137 0.24989888 0.07807640
0.75003402 0.00003876 0.07807719
0.49977219 0.25007714 0.07810760
0.99997589 0.00005187 0.07806156
0.33258558 0.33308634 0.15614060
0.08418372 0.58204355 0.15634963
0.08444168 0.33347319 0.15663611
0.83360710 0.58289775 0.15573201
0.58408056 0.08295231 0.15550039
0.58400991 0.83280523 0.15564161
0.33392995 0.08239135 0.15564654
0.83402754 0.83290303 0.15546905
0.58389066 0.58250789 0.15575969
0.58452332 0.33214404 0.15528483
0.33379094 0.58324580 0.15551594
0.83417182 0.33255136 0.15549631
0.33364691 0.83278180 0.15569035
0.08347036 0.08304443 0.15547381
0.08326306 0.83319856 0.15539145
0.83386028 0.08275815 0.15585486
0.41992969 0.41516409 0.23342753
0.41965041 0.16303844 0.23452562
0.16784434 0.41466912 0.23688803
0.66816810 0.16506569 0.23521716
0.16768789 0.66742297 0.23446488
0.91754941 0.91560794 0.23497529
0.91581681 0.66704646 0.23474311
0.66791173 0.91523940 0.23487831
0.16793106 0.16315843 0.23461706
0.91556710 0.41563320 0.23474999
0.91753678 0.16531543 0.23496672
0.66798374 0.41535224 0.23504380
0.41802535 0.91468432 0.23492002
0.41792458 0.66560195 0.23535293
0.16768119 0.91528208 0.23485357
0.66719852 0.66559742 0.23500683
0.47536221 0.35246699 0.33065637
0.39640031 0.51011289 0.31807186
0.25131597 0.43125732 0.32311592
0.08590178 0.51117756 0.32086087
0.38968096 0.44050224 0.33708177
0.16908812 0.42203397 0.31387890
0.53311534 0.46637452 0.40401946
0.28311762 0.59617693 0.43012128
0.39932391 0.47088297 0.41187427
position of ions in cartesian coordinates (Angst):
11.08671917 6.40132382 29.04557339
9.70106649 8.80132623 29.04548303
8.31543521 6.40133093 29.04564050
6.92931427 8.80160112 29.04444702
12.47249514 4.00058017 29.04586217
11.08623562 1.60010105 29.04444673
9.70104360 4.00061771 29.04452663
2.77147610 1.60029855 29.04572969
15.24447336 8.80223953 29.04470414
13.85852782 6.40159430 29.04583573
12.47285934 8.80163329 29.04462628
5.54357534 6.40153976 29.04586333
8.31585047 1.60007243 29.04448828
6.92973402 4.00067878 29.04581133
5.54379624 1.60010153 29.04581191
4.15755607 4.00077143 29.04518089
12.47259925 7.20027588 2.26868439
11.08744337 4.80102873 2.26845459
9.70116805 7.20083200 2.27029564
2.77335915 4.79928153 2.27281913
11.08632980 9.60129279 2.26850688
4.15691835 2.40193866 2.27214308
2.77242669 0.00000442 2.26808998
1.38881949 2.40176727 2.27063526
8.31546293 4.80123631 2.26808737
6.92985908 7.20103872 2.26831775
5.54168092 4.79964006 2.27132758
4.15755851 7.19855797 2.26944789
9.70182256 2.39941336 2.26830758
8.31576704 0.00037216 2.26833054
6.92721442 2.40112493 2.26921402
11.08692023 0.00049803 2.26787645
5.53379054 3.19814083 4.53626073
4.15986580 5.58851271 4.54233355
2.78478842 3.20185519 4.55065649
12.47338309 5.59671434 4.52439020
6.93548474 0.79646968 4.51766109
11.09147362 7.99621027 4.52176387
4.15898029 0.79108360 4.52190710
13.86393623 7.99714930 4.51675058
9.70264072 5.59297109 4.52519438
8.32177548 3.18909331 4.51139855
6.93390070 5.60005616 4.51811285
11.09186139 3.19300420 4.51754255
8.31559420 7.99598531 4.52317988
1.38578018 0.79735417 4.51688887
5.54192378 7.99998684 4.51449612
9.70369120 0.79460544 4.52795929
6.95715985 3.98621339 6.78163231
5.55641757 1.56541962 6.81353447
4.15957095 3.98146092 6.88216817
8.32294631 1.58488434 6.83362537
5.55896473 6.40828637 6.81176982
15.24840539 8.79124356 6.82659846
13.85130809 6.40467130 6.81985308
12.47865441 8.78770501 6.82378096
2.76629547 1.56657171 6.81619102
12.45484274 3.99071757 6.82005296
11.08905635 1.58728223 6.82634949
9.70835330 3.98801992 6.82858885
9.70511205 8.78237539 6.82499274
8.32321916 6.39080178 6.83756982
6.93288503 8.78811480 6.82306221
11.08686929 6.39075829 6.82751478
7.22417642 3.38422486 9.60636443
7.22263590 4.89786781 9.24075409
5.17696842 4.14073314 9.38729619
3.78607169 4.90809028 9.32178155
6.76225598 4.22949858 9.79303779
4.21418729 4.05217480 9.11893849
8.49592030 4.47791223 11.73773900
6.44377374 5.72421488 12.49605978
7.03758046 4.52120028 11.96594016
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4763 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4219753E+04 (-0.2538467E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14401.730139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792861
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -400295.35518596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12153531
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00073526
eigenvalues EBANDS = 2458.74160499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.75314843 eV
energy without entropy = 4219.75241318 energy(sigma->0) = 4219.75290335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4324767E+04 (-0.3927565E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14401.730139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792861
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -400295.35518596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12153531
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00286156
eigenvalues EBANDS = -1866.02206031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.01411369 eV
energy without entropy = -105.01125212 energy(sigma->0) = -105.01315983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3214572E+03 (-0.3009688E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14401.730139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792861
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -400295.35518596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12153531
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01105342
eigenvalues EBANDS = -2187.49318481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.47132321 eV
energy without entropy = -426.48237662 energy(sigma->0) = -426.47500768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8548575E+01 (-0.8418317E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14401.730139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792861
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -400295.35518596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12153531
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01619653
eigenvalues EBANDS = -2196.04690266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01989795 eV
energy without entropy = -435.03609447 energy(sigma->0) = -435.02529679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2979727E+00 (-0.2972776E+00)
number of electron 674.0000014 magnetization 69.8843436
augmentation part 188.3645256 magnetization 53.5951064
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14401.730139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10041E+02 rms(broyden)= 0.10041E+02
rms(prec ) = 0.10115E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792861
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -400295.35518596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12153531
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01584954
eigenvalues EBANDS = -2196.34452841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.31787068 eV
energy without entropy = -435.33372022 energy(sigma->0) = -435.32315386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.4613708E+02 (-0.1068797E+02)
number of electron 674.0000015 magnetization 67.2533415
augmentation part 199.6966481 magnetization 50.8596975
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.900219 electrons x Angstroem
Tr[quadrupol] -14387.507946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023708 eV
added-field ion interaction 18.992461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73990E+01 rms(broyden)= 0.73982E+01
rms(prec ) = 0.79686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8579
0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.62093298
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399440.41227973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.29472741
PAW double counting = 52138.93758815 -50431.12509090
entropy T*S EENTRO = 0.01433752
eigenvalues EBANDS = -2939.25561281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18079085 eV
energy without entropy = -389.19512837 energy(sigma->0) = -389.18557002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11437
total energy-change (2. order) :-0.4401197E+03 (-0.4688807E+02)
number of electron 674.0000013 magnetization 65.7812755
augmentation part 181.2760332 magnetization 44.5349511
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.973786 electrons x Angstroem
Tr[quadrupol] -14410.016653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.422789 eV
added-field ion interaction -126.322960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15076E+02 rms(broyden)= 0.15076E+02
rms(prec ) = 0.20380E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5851
1.0217 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1225.90643148
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -400360.62361799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26428850
PAW double counting = 55877.05607895 -54200.12503424
entropy T*S EENTRO = 0.00481980
eigenvalues EBANDS = -2272.52805762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.30048459 eV
energy without entropy = -829.30530439 energy(sigma->0) = -829.30209119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9969
total energy-change (2. order) : 0.3341123E+03 (-0.1141289E+02)
number of electron 674.0000015 magnetization 62.7702628
augmentation part 195.1564715 magnetization 51.1314258
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.600076 electrons x Angstroem
Tr[quadrupol] -14407.506155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.074900 eV
added-field ion interaction 38.531793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90684E+01 rms(broyden)= 0.90681E+01
rms(prec ) = 0.10238E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6256
1.3873 0.3365 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.10907239
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -400132.45554863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.70153060
PAW double counting = 57799.75968633 -56147.00811150
entropy T*S EENTRO = -0.00499770
eigenvalues EBANDS = -2308.03444613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.18820811 eV
energy without entropy = -495.18321041 energy(sigma->0) = -495.18654221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.8402789E+02 (-0.7169390E+01)
number of electron 674.0000015 magnetization 59.9930711
augmentation part 200.6459181 magnetization 49.5669775
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.504402 electrons x Angstroem
Tr[quadrupol] -14384.540680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007443 eV
added-field ion interaction -15.156495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56158E+01 rms(broyden)= 0.56156E+01
rms(prec ) = 0.74376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
1.7476 0.6438 0.3588 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.48824188
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399435.35422946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.45577049
PAW double counting = 60766.23753939 -59145.83614366
entropy T*S EENTRO = -0.02762312
eigenvalues EBANDS = -2840.86847957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16031751 eV
energy without entropy = -411.13269439 energy(sigma->0) = -411.15110980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) : 0.2736712E+02 (-0.3863224E+01)
number of electron 674.0000015 magnetization 58.1464001
augmentation part 200.1882043 magnetization 43.6659097
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.151810 electrons x Angstroem
Tr[quadrupol] -14408.906376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.135460 eV
added-field ion interaction -64.658581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39139E+01 rms(broyden)= 0.39137E+01
rms(prec ) = 0.53956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
1.9107 0.5701 0.5701 0.3461 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.85813909
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -400031.36740426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.08912190
PAW double counting = 61488.43246667 -59862.86482788
entropy T*S EENTRO = -0.00603529
eigenvalues EBANDS = -2176.67926388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.79319713 eV
energy without entropy = -383.78716184 energy(sigma->0) = -383.79118537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) : 0.9676970E+00 (-0.2038849E+01)
number of electron 674.0000016 magnetization 56.5680124
augmentation part 200.4354376 magnetization 40.4312448
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.454703 electrons x Angstroem
Tr[quadrupol] -14416.763256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006049 eV
added-field ion interaction -16.376453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41831E+01 rms(broyden)= 0.41825E+01
rms(prec ) = 0.53434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6695
2.1568 0.6098 0.4458 0.4458 0.1252 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.26967873
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -400177.48939539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.86985707
PAW double counting = 62052.05871984 -60429.18062654
entropy T*S EENTRO = -0.01528167
eigenvalues EBANDS = -2076.08305873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82550016 eV
energy without entropy = -382.81021849 energy(sigma->0) = -382.82040627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) : 0.9046601E+01 (-0.6313425E+00)
number of electron 674.0000015 magnetization 55.6191255
augmentation part 200.5601189 magnetization 40.1410036
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.013300 electrons x Angstroem
Tr[quadrupol] -14410.572354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.558385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26635E+01 rms(broyden)= 0.26634E+01
rms(prec ) = 0.32888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
2.0415 0.6262 0.6262 0.4408 0.4408 0.1249 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.21055967
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -400050.57656278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67219905
PAW double counting = 62724.09123339 -61108.94355302
entropy T*S EENTRO = -0.01064517
eigenvalues EBANDS = -2200.96673657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.77889889 eV
energy without entropy = -373.76825372 energy(sigma->0) = -373.77535050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.5655320E+00 (-0.3227124E+00)
number of electron 674.0000015 magnetization 54.8096802
augmentation part 200.9536538 magnetization 38.6912292
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.324328 electrons x Angstroem
Tr[quadrupol] -14404.775524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003077 eV
added-field ion interaction 16.519284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20859E+01 rms(broyden)= 0.20859E+01
rms(prec ) = 0.26380E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6193
2.0577 0.6499 0.6499 0.4354 0.4354 0.1250 0.3577 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.16838703
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399905.82698813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80540531
PAW double counting = 62367.17238296 -60749.20972211
entropy T*S EENTRO = -0.00263009
eigenvalues EBANDS = -2363.06480836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.21336685 eV
energy without entropy = -373.21073676 energy(sigma->0) = -373.21249016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) :-0.8334160E+00 (-0.1537656E+00)
number of electron 674.0000015 magnetization 52.9958211
augmentation part 200.9878631 magnetization 37.4619822
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.396677 electrons x Angstroem
Tr[quadrupol] -14400.582209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004603 eV
added-field ion interaction 19.020761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13029E+01 rms(broyden)= 0.13029E+01
rms(prec ) = 0.14153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
2.1236 0.8679 0.8679 0.5556 0.4141 0.4141 0.1250 0.2654 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.66833777
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399819.33631285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.03522420
PAW double counting = 62366.54282376 -60748.74118334
entropy T*S EENTRO = -0.01158384
eigenvalues EBANDS = -2449.94869512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.04678289 eV
energy without entropy = -374.03519905 energy(sigma->0) = -374.04292161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.6576015E+01 (-0.1607674E+00)
number of electron 674.0000015 magnetization 50.5775301
augmentation part 201.0764784 magnetization 35.4649233
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.477651 electrons x Angstroem
Tr[quadrupol] -14395.647203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006675 eV
added-field ion interaction 31.454224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17215E+01 rms(broyden)= 0.17214E+01
rms(prec ) = 0.21085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6479
2.0233 0.9429 0.9429 0.6121 0.6121 0.3822 0.3822 0.1250 0.2458 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.09972953
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399721.61046571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.83338793
PAW double counting = 62531.06784867 -60914.90106190
entropy T*S EENTRO = -0.01422832
eigenvalues EBANDS = -2560.84261491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.62279818 eV
energy without entropy = -380.60856986 energy(sigma->0) = -380.61805540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10599
total energy-change (2. order) :-0.3453023E+01 (-0.1604865E+00)
number of electron 674.0000015 magnetization 48.3404467
augmentation part 200.6028745 magnetization 33.0374834
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.515012 electrons x Angstroem
Tr[quadrupol] -14395.950856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007760 eV
added-field ion interaction 20.085127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13735E+01 rms(broyden)= 0.13735E+01
rms(prec ) = 0.16855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6729
1.6644 1.6644 0.9090 0.7248 0.7248 0.3803 0.3803 0.1250 0.3678 0.2654
0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.72954754
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399774.66737029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.95315824
PAW double counting = 62476.56012820 -60857.71351837
entropy T*S EENTRO = -0.02061297
eigenvalues EBANDS = -2500.66176010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07582122 eV
energy without entropy = -384.05520825 energy(sigma->0) = -384.06895023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) :-0.4076850E+01 (-0.1610473E+00)
number of electron 674.0000015 magnetization 45.9388772
augmentation part 200.2159178 magnetization 30.8354663
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.449286 electrons x Angstroem
Tr[quadrupol] -14397.796858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005905 eV
added-field ion interaction 14.840842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92579E+00 rms(broyden)= 0.92576E+00
rms(prec ) = 0.10364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
1.9276 1.9276 0.9384 0.6847 0.6847 0.6410 0.3682 0.3682 0.1250 0.2616
0.2278 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.48711703
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399832.70832962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.91153867
PAW double counting = 62361.61816771 -60740.27186075
entropy T*S EENTRO = -0.00165607
eigenvalues EBANDS = -2440.93225425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.15267075 eV
energy without entropy = -388.15101468 energy(sigma->0) = -388.15211873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) :-0.2998034E+01 (-0.7794690E-01)
number of electron 674.0000015 magnetization 43.9391685
augmentation part 200.2084285 magnetization 29.4413393
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.548219 electrons x Angstroem
Tr[quadrupol] -14397.103924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008792 eV
added-field ion interaction 13.201777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67154E+00 rms(broyden)= 0.67152E+00
rms(prec ) = 0.74597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
2.0291 2.0291 0.9631 0.6740 0.6740 0.6794 0.3940 0.3940 0.4038 0.1250
0.2513 0.2513 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.84516519
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399823.24521499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.74711883
PAW double counting = 62371.79512361 -60750.87293055
entropy T*S EENTRO = -0.00465053
eigenvalues EBANDS = -2449.15992254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.15070445 eV
energy without entropy = -391.14605392 energy(sigma->0) = -391.14915428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) :-0.3111599E+01 (-0.6749654E-01)
number of electron 674.0000015 magnetization 41.5839598
augmentation part 200.3243056 magnetization 27.8855279
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.679162 electrons x Angstroem
Tr[quadrupol] -14396.292932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013494 eV
added-field ion interaction 32.565946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66952E+00 rms(broyden)= 0.66951E+00
rms(prec ) = 0.75561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
2.1534 2.1534 0.8660 0.8660 0.7211 0.7211 0.5780 0.3855 0.3855 0.1250
0.2972 0.2598 0.2314 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.20463227
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399782.15956466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.44185962
PAW double counting = 62340.79345584 -60720.42289668
entropy T*S EENTRO = -0.00936944
eigenvalues EBANDS = -2509.85502672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.26230324 eV
energy without entropy = -394.25293380 energy(sigma->0) = -394.25918009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.2811097E+01 (-0.7378696E-01)
number of electron 674.0000015 magnetization 38.8332680
augmentation part 200.4542405 magnetization 26.2082539
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.801939 electrons x Angstroem
Tr[quadrupol] -14395.010693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018814 eV
added-field ion interaction 40.845813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68950E+00 rms(broyden)= 0.68949E+00
rms(prec ) = 0.77066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.2389 2.2389 1.0085 1.0085 0.7333 0.7333 0.4761 0.4761 0.3762 0.3762
0.1250 0.2636 0.2449 0.2183 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.47917895
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399740.44632257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.51462227
PAW double counting = 62256.82271330 -60636.42499880
entropy T*S EENTRO = -0.01503870
eigenvalues EBANDS = -2560.74816085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.07339987 eV
energy without entropy = -397.05836118 energy(sigma->0) = -397.06838697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11572
total energy-change (2. order) :-0.2652853E+01 (-0.8201544E-01)
number of electron 674.0000015 magnetization 35.4045814
augmentation part 200.5089581 magnetization 23.9063601
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.916392 electrons x Angstroem
Tr[quadrupol] -14394.051297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024568 eV
added-field ion interaction 49.409533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69505E+00 rms(broyden)= 0.69504E+00
rms(prec ) = 0.77645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7527
2.3678 2.3678 1.2774 1.2774 0.6869 0.6869 0.6303 0.6303 0.3768 0.3768
0.1250 0.3491 0.2519 0.2456 0.1909 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.03714563
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399707.89515268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.79927720
PAW double counting = 62176.15157639 -60555.57121430
entropy T*S EENTRO = -0.01543674
eigenvalues EBANDS = -2602.97705464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.72625261 eV
energy without entropy = -399.71081587 energy(sigma->0) = -399.72110703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11818
total energy-change (2. order) :-0.3037911E+01 (-0.9588314E-01)
number of electron 674.0000015 magnetization 29.8660298
augmentation part 200.4164140 magnetization 19.5228626
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.969348 electrons x Angstroem
Tr[quadrupol] -14393.200527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027489 eV
added-field ion interaction 46.480416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70437E+00 rms(broyden)= 0.70437E+00
rms(prec ) = 0.81156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
4.0541 2.2346 1.4682 1.4682 0.6947 0.6947 0.6869 0.6869 0.5227 0.3787
0.3787 0.1250 0.3091 0.2566 0.2397 0.1906 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.10510680
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399694.22199720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.69132881
PAW double counting = 62117.43935138 -60496.59343038
entropy T*S EENTRO = -0.01611132
eigenvalues EBANDS = -2614.91301776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.76416314 eV
energy without entropy = -402.74805183 energy(sigma->0) = -402.75879271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12823
total energy-change (2. order) :-0.4300020E+01 (-0.1868086E+00)
number of electron 674.0000015 magnetization 25.2902645
augmentation part 200.2250870 magnetization 17.4355806
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.918288 electrons x Angstroem
Tr[quadrupol] -14393.245519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024670 eV
added-field ion interaction 41.292268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83572E+00 rms(broyden)= 0.83571E+00
rms(prec ) = 0.98394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
4.9484 2.3685 1.5271 1.5271 0.7039 0.7039 0.6980 0.6980 0.5578 0.3769
0.3769 0.1250 0.3205 0.2564 0.2379 0.2145 0.1900 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.91977912
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399694.96687339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.60175853
PAW double counting = 62024.14612079 -60402.86739113
entropy T*S EENTRO = -0.03109730
eigenvalues EBANDS = -2610.61108661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.06418346 eV
energy without entropy = -407.03308616 energy(sigma->0) = -407.05381769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12185
total energy-change (2. order) :-0.2153815E+01 (-0.1030794E+00)
number of electron 674.0000015 magnetization 24.6323617
augmentation part 200.1048931 magnetization 18.8701257
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.842484 electrons x Angstroem
Tr[quadrupol] -14395.913406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020765 eV
added-field ion interaction 70.561154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73283E+00 rms(broyden)= 0.73282E+00
rms(prec ) = 0.83286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
4.9171 2.3594 1.5221 1.5221 0.7035 0.7035 0.6972 0.6972 0.5620 0.3769
0.3769 0.1250 0.3211 0.2563 0.2377 0.2213 0.1903 0.1962 0.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.19256968
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399708.05986753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.91731398
PAW double counting = 61917.68884700 -60295.82658272
entropy T*S EENTRO = -0.02427783
eigenvalues EBANDS = -2627.85060731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21799820 eV
energy without entropy = -409.19372036 energy(sigma->0) = -409.20990559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.3287432E+00 (-0.4659775E-02)
number of electron 674.0000015 magnetization 25.3998995
augmentation part 200.0871760 magnetization 19.9465113
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.846494 electrons x Angstroem
Tr[quadrupol] -14396.971792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020963 eV
added-field ion interaction 86.050738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69059E+00 rms(broyden)= 0.69059E+00
rms(prec ) = 0.77480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8267
4.9020 2.3510 1.5107 1.5107 0.7041 0.7041 0.6953 0.6953 0.3974 0.5748
0.3763 0.3763 0.1250 0.3244 0.2568 0.2389 0.2389 0.1901 0.1962 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.68195540
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399710.80677351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.62122387
PAW double counting = 61902.37204728 -60280.42780845
entropy T*S EENTRO = -0.02329739
eigenvalues EBANDS = -2640.70869516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54674142 eV
energy without entropy = -409.52344403 energy(sigma->0) = -409.53897562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) : 0.3121068E+00 (-0.1957275E-02)
number of electron 674.0000015 magnetization 26.1539594
augmentation part 200.1006493 magnetization 20.2885327
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.890168 electrons x Angstroem
Tr[quadrupol] -14397.145148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023182 eV
added-field ion interaction 98.458219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66900E+00 rms(broyden)= 0.66900E+00
rms(prec ) = 0.74208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8344
4.8288 2.3421 1.4997 1.4997 1.1239 0.7061 0.7061 0.6968 0.6968 0.5569
0.3743 0.3743 0.1250 0.3084 0.3084 0.3130 0.2566 0.2385 0.2010 0.1907
0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1452.08721753
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399707.56773190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.86122520
PAW double counting = 61914.61334557 -60292.70843466
entropy T*S EENTRO = -0.02713389
eigenvalues EBANDS = -2656.23772898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23463459 eV
energy without entropy = -409.20750071 energy(sigma->0) = -409.22558997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) : 0.1759803E+00 (-0.1471876E-02)
number of electron 674.0000015 magnetization 29.1345514
augmentation part 200.1126808 magnetization 22.8381244
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.881286 electrons x Angstroem
Tr[quadrupol] -14395.492373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022721 eV
added-field ion interaction 68.552107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66583E+00 rms(broyden)= 0.66583E+00
rms(prec ) = 0.74367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
4.7829 2.8035 2.2732 1.4757 1.4757 0.7120 0.7120 0.7125 0.7125 0.5357
0.5357 0.4832 0.3783 0.3783 0.1250 0.3188 0.2562 0.2562 0.2400 0.1906
0.1995 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.18156612
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399703.91654612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.01737057
PAW double counting = 61921.47006177 -60299.55362329
entropy T*S EENTRO = -0.02907748
eigenvalues EBANDS = -2629.97301237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.05865427 eV
energy without entropy = -409.02957679 energy(sigma->0) = -409.04896177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12999
total energy-change (2. order) : 0.8892155E+00 (-0.1127443E-01)
number of electron 674.0000015 magnetization 32.0758951
augmentation part 200.1420033 magnetization 24.0836840
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.979273 electrons x Angstroem
Tr[quadrupol] -14393.878628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028055 eV
added-field ion interaction 58.643489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60461E+00 rms(broyden)= 0.60460E+00
rms(prec ) = 0.65447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
4.9272 4.3509 2.2766 1.4526 1.4526 0.7176 0.7176 0.6754 0.6754 0.7083
0.7083 0.5518 0.3767 0.3767 0.1250 0.3360 0.2869 0.2581 0.2403 0.2403
0.1906 0.1998 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.26761369
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399693.66471884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.89058767
PAW double counting = 61962.09271644 -60340.29959117
entropy T*S EENTRO = -0.02670456
eigenvalues EBANDS = -2630.17394849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.16943874 eV
energy without entropy = -408.14273418 energy(sigma->0) = -408.16053722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13588
total energy-change (2. order) : 0.6747083E-01 (-0.9540675E-02)
number of electron 674.0000015 magnetization 36.9579835
augmentation part 200.1595469 magnetization 27.5349817
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.053700 electrons x Angstroem
Tr[quadrupol] -14392.879669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032482 eV
added-field ion interaction 53.668968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59798E+00 rms(broyden)= 0.59798E+00
rms(prec ) = 0.63062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
6.1189 4.9570 2.3510 1.4353 1.4353 0.8069 0.8069 0.7101 0.7101 0.6895
0.6895 0.5785 0.3764 0.3764 0.3501 0.1250 0.3075 0.2601 0.2464 0.2414
0.2000 0.1906 0.1744 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.28866678
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399685.29431704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.17286768
PAW double counting = 61992.15765198 -60370.43119812
entropy T*S EENTRO = -0.01252161
eigenvalues EBANDS = -2633.72772410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.10196790 eV
energy without entropy = -408.08944629 energy(sigma->0) = -408.09779403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14568
total energy-change (2. order) : 0.3980205E+00 (-0.1786820E-01)
number of electron 674.0000015 magnetization 29.9560101
augmentation part 200.1554529 magnetization 19.5136227
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.160803 electrons x Angstroem
Tr[quadrupol] -14391.401034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039420 eV
added-field ion interaction 55.660735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72236E+00 rms(broyden)= 0.72236E+00
rms(prec ) = 0.73146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9056
5.9373 2.2429 1.7796 1.7796 1.4024 1.4024 0.7109 0.7109 0.8179 0.8179
0.6568 0.6568 0.6654 0.3765 0.3765 0.3707 0.1250 0.3100 0.2591 0.2499
0.2406 0.1999 0.1900 0.1900 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.27349501
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399666.04964587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.06881196
PAW double counting = 62007.68824903 -60385.84189087
entropy T*S EENTRO = 0.00131317
eigenvalues EBANDS = -2655.58888636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.70394740 eV
energy without entropy = -407.70526056 energy(sigma->0) = -407.70438512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14615
total energy-change (2. order) :-0.2661761E+01 (-0.3213388E-01)
number of electron 674.0000015 magnetization 22.0245176
augmentation part 200.1093675 magnetization 13.2220217
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.937510 electrons x Angstroem
Tr[quadrupol] -14393.471483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025713 eV
added-field ion interaction 36.562255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49813E+00 rms(broyden)= 0.49812E+00
rms(prec ) = 0.50745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
8.3951 2.0854 2.0854 2.2309 1.4040 1.4040 1.0486 1.0486 0.7079 0.7079
0.6442 0.6442 0.5626 0.5626 0.3767 0.3767 0.3573 0.1250 0.3065 0.2559
0.2559 0.2396 0.1998 0.1904 0.1888 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.18872233
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399704.78983110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.13460154
PAW double counting = 61952.25156717 -60330.31090595
entropy T*S EENTRO = -0.01602955
eigenvalues EBANDS = -2597.56843958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.36570861 eV
energy without entropy = -410.34967906 energy(sigma->0) = -410.36036543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16234
total energy-change (2. order) :-0.2779806E+01 (-0.9492799E-01)
number of electron 674.0000015 magnetization 16.0342599
augmentation part 200.0186028 magnetization 10.5419050
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.598954 electrons x Angstroem
Tr[quadrupol] -14397.199997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010495 eV
added-field ion interaction 21.571741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55668E+00 rms(broyden)= 0.55666E+00
rms(prec ) = 0.57758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
10.2241 2.2939 2.2939 2.1619 1.4559 1.4559 1.1298 1.1298 0.7080 0.7080
0.6750 0.6750 0.5471 0.5471 0.3767 0.3767 0.1250 0.3681 0.3303 0.2871
0.2587 0.2493 0.2406 0.1998 0.1905 0.1882 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.21342654
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399756.44036164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62236317
PAW double counting = 61866.70067544 -60244.44218847
entropy T*S EENTRO = -0.03000093
eigenvalues EBANDS = -2531.51403564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14551500 eV
energy without entropy = -413.11551407 energy(sigma->0) = -413.13551469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15040
total energy-change (2. order) :-0.8564848E+00 (-0.2931860E-01)
number of electron 674.0000015 magnetization 9.7335548
augmentation part 199.9557480 magnetization 6.6778831
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.306165 electrons x Angstroem
Tr[quadrupol] -14400.012163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002742 eV
added-field ion interaction 5.545859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56664E+00 rms(broyden)= 0.56662E+00
rms(prec ) = 0.58771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
12.7498 2.2464 2.2464 2.1001 1.5315 1.5315 1.1559 1.1559 0.7084 0.7084
0.6784 0.6784 0.5493 0.5493 0.3766 0.3766 0.4506 0.3565 0.1250 0.2988
0.2594 0.2452 0.2452 0.2340 0.1998 0.1699 0.1905 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.19529668
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399796.95815193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72526265
PAW double counting = 61849.71165689 -60227.58329943
entropy T*S EENTRO = -0.01048800
eigenvalues EBANDS = -2474.82688325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00199985 eV
energy without entropy = -413.99151184 energy(sigma->0) = -413.99850384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14693
total energy-change (2. order) :-0.8986392E+00 (-0.2135422E-01)
number of electron 674.0000015 magnetization 5.2947794
augmentation part 199.9482321 magnetization 3.6800948
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.141159 electrons x Angstroem
Tr[quadrupol] -14403.437883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000583 eV
added-field ion interaction 8.032116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44919E+00 rms(broyden)= 0.44918E+00
rms(prec ) = 0.50764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
14.1730 2.1436 2.1436 2.0794 1.5987 1.5987 1.1457 1.1457 0.7092 0.7092
0.6848 0.6848 0.5525 0.5525 0.3762 0.3762 0.4036 0.1250 0.3264 0.3264
0.3262 0.2568 0.2568 0.2388 0.1998 0.1905 0.1868 0.1696 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.68371286
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399833.67321116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81571705
PAW double counting = 61825.54962601 -60203.58356960
entropy T*S EENTRO = 0.01292880
eigenvalues EBANDS = -2440.45044953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90063903 eV
energy without entropy = -414.91356783 energy(sigma->0) = -414.90494863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13009
total energy-change (2. order) :-0.3861460E+00 (-0.9422289E-02)
number of electron 674.0000015 magnetization 4.5898825
augmentation part 199.9576625 magnetization 3.6703455
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.006215 electrons x Angstroem
Tr[quadrupol] -14405.164559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.446346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36602E+00 rms(broyden)= 0.36602E+00
rms(prec ) = 0.44037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
14.5693 2.1355 2.1355 2.0474 1.6244 1.6244 1.1434 1.1434 0.7096 0.7096
0.6779 0.6779 0.5698 0.5698 0.4496 0.4496 0.3768 0.3768 0.3707 0.1250
0.3148 0.2827 0.2580 0.2471 0.2415 0.1998 0.1904 0.1896 0.1700 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20583296
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399856.86873249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39466679
PAW double counting = 61806.43646326 -60184.58510402
entropy T*S EENTRO = 0.00968337
eigenvalues EBANDS = -2408.62420142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28678503 eV
energy without entropy = -415.29646840 energy(sigma->0) = -415.29001282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10771
total energy-change (2. order) :-0.1517992E+00 (-0.1358847E-02)
number of electron 674.0000015 magnetization 4.5263814
augmentation part 199.9693241 magnetization 3.7576771
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.038851 electrons x Angstroem
Tr[quadrupol] -14405.311733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -3.138007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32742E+00 rms(broyden)= 0.32742E+00
rms(prec ) = 0.39002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
15.7709 2.1535 2.1535 1.8803 1.8803 1.7342 1.1337 1.1337 0.8212 0.8212
0.7053 0.7053 0.6948 0.6948 0.5988 0.5988 0.3766 0.3766 0.4239 0.3660
0.1250 0.3046 0.2733 0.2559 0.2516 0.2397 0.1998 0.1905 0.1877 0.1699
0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51412909
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399856.29169478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19230461
PAW double counting = 61815.36357827 -60193.66051466
entropy T*S EENTRO = 0.00822755
eigenvalues EBANDS = -2406.30922085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43858424 eV
energy without entropy = -415.44681179 energy(sigma->0) = -415.44132675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.4214568E+00 (-0.3309754E-02)
number of electron 674.0000015 magnetization 2.2842939
augmentation part 199.9981785 magnetization 1.5802701
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.090410 electrons x Angstroem
Tr[quadrupol] -14405.039131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction -7.572185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22102E+00 rms(broyden)= 0.22102E+00
rms(prec ) = 0.24404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
19.7927 2.4524 2.4524 1.8873 1.8873 1.4068 1.4068 1.3936 0.8031 0.8031
0.7084 0.7084 0.7123 0.7123 0.5901 0.5901 0.5481 0.3766 0.3766 0.3768
0.1250 0.3372 0.3059 0.2583 0.2561 0.2399 0.2444 0.1998 0.1905 0.1876
0.1698 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.07975635
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399844.37684769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57277958
PAW double counting = 61870.72614371 -60249.56672564
entropy T*S EENTRO = 0.00582510
eigenvalues EBANDS = -2413.04557897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86004103 eV
energy without entropy = -415.86586613 energy(sigma->0) = -415.86198273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12034
total energy-change (2. order) :-0.3084299E+00 (-0.3543690E-02)
number of electron 674.0000015 magnetization 1.0870445
augmentation part 200.0446121 magnetization 0.8527387
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.209143 electrons x Angstroem
Tr[quadrupol] -14405.908906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001280 eV
added-field ion interaction -10.028443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16209E+00 rms(broyden)= 0.16209E+00
rms(prec ) = 0.17663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
21.6413 2.5782 2.5782 1.8213 1.8213 1.4333 1.4333 1.4173 0.8068 0.8068
0.7834 0.7834 0.7103 0.7103 0.5791 0.5791 0.5271 0.5271 0.3767 0.3767
0.3663 0.1250 0.3176 0.2987 0.2574 0.2537 0.2391 0.2427 0.1998 0.1905
0.1876 0.1698 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62245717
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399841.42315482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03432053
PAW double counting = 61884.50464170 -60263.72738691
entropy T*S EENTRO = 0.00488479
eigenvalues EBANDS = -2412.92883995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16847095 eV
energy without entropy = -416.17335574 energy(sigma->0) = -416.17009921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.1445337E+00 (-0.1269938E-02)
number of electron 674.0000015 magnetization 0.9437532
augmentation part 200.0681402 magnetization 0.9523253
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.194467 electrons x Angstroem
Tr[quadrupol] -14406.068135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001106 eV
added-field ion interaction -12.225826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18121E+00 rms(broyden)= 0.18121E+00
rms(prec ) = 0.21692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
22.0705 2.6773 2.6773 1.8218 1.8218 1.4596 1.4596 1.4774 0.8432 0.8432
0.7110 0.7110 0.7974 0.7974 0.5948 0.5948 0.5714 0.5714 0.3767 0.3767
0.1250 0.3496 0.3431 0.2998 0.2998 0.2561 0.2546 0.2400 0.2409 0.1998
0.1905 0.1876 0.1698 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.42524783
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399839.16328474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81591937
PAW double counting = 61875.43220987 -60254.68898275
entropy T*S EENTRO = 0.00426312
eigenvalues EBANDS = -2412.88298393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31300469 eV
energy without entropy = -416.31726781 energy(sigma->0) = -416.31442573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) :-0.6207699E-01 (-0.6152946E-03)
number of electron 674.0000015 magnetization 0.9645418
augmentation part 200.0767154 magnetization 0.9985593
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.158208 electrons x Angstroem
Tr[quadrupol] -14405.629100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000732 eV
added-field ion interaction -10.890320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16284E+00 rms(broyden)= 0.16284E+00
rms(prec ) = 0.20014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
22.2741 2.7271 2.7271 1.8310 1.8310 1.5330 1.4652 1.4652 0.8859 0.8859
0.7118 0.7118 0.8210 0.8210 0.6221 0.6221 0.5588 0.5588 0.5191 0.3766
0.3766 0.3722 0.1250 0.3422 0.3075 0.2736 0.2563 0.2520 0.2404 0.2381
0.1998 0.1905 0.1876 0.1698 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.76112824
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399826.99528106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68386266
PAW double counting = 61880.19100556 -60259.49480830
entropy T*S EENTRO = 0.00381203
eigenvalues EBANDS = -2426.26940736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37508168 eV
energy without entropy = -416.37889371 energy(sigma->0) = -416.37635235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.1064441E+00 (-0.4510463E-03)
number of electron 674.0000015 magnetization 0.9034506
augmentation part 200.0873927 magnetization 0.9264489
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.135362 electrons x Angstroem
Tr[quadrupol] -14405.176301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -9.317716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13660E+00 rms(broyden)= 0.13660E+00
rms(prec ) = 0.16360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
22.6248 2.7622 2.7622 1.8419 1.8419 1.7352 1.4569 1.4569 1.0383 1.0383
0.7109 0.7109 0.7676 0.7676 0.6983 0.6983 0.6013 0.6013 0.5626 0.3766
0.3766 0.1250 0.3575 0.3575 0.3081 0.2845 0.2561 0.2541 0.2409 0.2396
0.1998 0.1698 0.1682 0.1876 0.1905 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.33392793
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399814.43374184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51804529
PAW double counting = 61882.71588593 -60262.04674739
entropy T*S EENTRO = 0.00346463
eigenvalues EBANDS = -2440.31696691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48152582 eV
energy without entropy = -416.48499045 energy(sigma->0) = -416.48268070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11387
total energy-change (2. order) :-0.1812955E+00 (-0.6764956E-03)
number of electron 674.0000015 magnetization 0.8192266
augmentation part 200.1056824 magnetization 0.8430495
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.101863 electrons x Angstroem
Tr[quadrupol] -14404.438390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction -6.707892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97628E-01 rms(broyden)= 0.97626E-01
rms(prec ) = 0.10938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
22.8122 2.7542 2.7542 1.8494 1.8494 1.9584 1.4736 1.4736 1.0714 1.0714
0.7101 0.7101 0.7725 0.7725 0.7080 0.7080 0.6035 0.6035 0.5556 0.3766
0.3766 0.3690 0.3690 0.1250 0.3213 0.2994 0.2761 0.2572 0.2517 0.2412
0.2388 0.1998 0.1905 0.1876 0.1683 0.1698 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.94398468
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399793.42675522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24846178
PAW double counting = 61882.45628718 -60261.80234169
entropy T*S EENTRO = 0.00280163
eigenvalues EBANDS = -2463.82986623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66282133 eV
energy without entropy = -416.66562296 energy(sigma->0) = -416.66375521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.1732699E+00 (-0.4410394E-03)
number of electron 674.0000015 magnetization 0.8161420
augmentation part 200.1197977 magnetization 0.8398749
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.061652 electrons x Angstroem
Tr[quadrupol] -14403.752963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -3.875958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72901E-01 rms(broyden)= 0.72899E-01
rms(prec ) = 0.79930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
22.9140 2.7707 2.7707 2.2173 1.8547 1.8547 1.5530 1.5530 1.1374 1.1374
0.7102 0.7102 0.8045 0.8045 0.7227 0.7227 0.6164 0.6164 0.5716 0.5716
0.3766 0.3766 0.3665 0.3665 0.1250 0.3057 0.3057 0.2629 0.2559 0.2513
0.2408 0.2390 0.1998 0.1905 0.1876 0.1698 0.1682 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77611109
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399774.50350141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00718539
PAW double counting = 61880.58673534 -60259.92141043
entropy T*S EENTRO = 0.00262906
eigenvalues EBANDS = -2485.52844677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83609120 eV
energy without entropy = -416.83872025 energy(sigma->0) = -416.83696755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11608
total energy-change (2. order) :-0.1506346E+00 (-0.5847761E-03)
number of electron 674.0000015 magnetization 1.0698691
augmentation part 200.1367473 magnetization 1.0668471
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.009408 electrons x Angstroem
Tr[quadrupol] -14402.780461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.535352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64168E-01 rms(broyden)= 0.64167E-01
rms(prec ) = 0.74888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
22.8270 2.9751 2.9751 2.1870 1.8473 1.8473 1.5667 1.5667 1.3210 1.3210
0.8298 0.8298 0.7108 0.7108 0.7214 0.7214 0.6578 0.6578 0.6065 0.6065
0.4729 0.3766 0.3766 0.1250 0.3595 0.3474 0.3088 0.2921 0.2574 0.2546
0.2467 0.2408 0.2384 0.1998 0.1905 0.1876 0.1698 0.1682 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18752944
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399749.70855325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78470744
PAW double counting = 61882.04806568 -60261.39022588
entropy T*S EENTRO = 0.00267249
eigenvalues EBANDS = -2514.65552828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98672583 eV
energy without entropy = -416.98939832 energy(sigma->0) = -416.98761666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12450
total energy-change (2. order) :-0.1083340E+00 (-0.1006061E-02)
number of electron 674.0000015 magnetization 1.1451352
augmentation part 200.1640024 magnetization 1.0470145
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.117649 electrons x Angstroem
Tr[quadrupol] -14401.184843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction 5.290295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52128E-01 rms(broyden)= 0.52124E-01
rms(prec ) = 0.64833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
22.7447 3.2644 3.2644 1.8463 1.8463 2.0066 2.0066 1.3726 1.3726 1.3246
0.8784 0.8784 0.7108 0.7108 0.7252 0.7252 0.7016 0.7016 0.6128 0.6128
0.5702 0.3766 0.3766 0.3724 0.3724 0.1250 0.3334 0.3071 0.2861 0.2566
0.2546 0.2434 0.2415 0.2384 0.1998 0.1905 0.1876 0.1698 0.1682 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.94207068
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399713.79651954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58391741
PAW double counting = 61889.27938862 -60268.68576631
entropy T*S EENTRO = 0.00235773
eigenvalues EBANDS = -2555.16511498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09505985 eV
energy without entropy = -417.09741758 energy(sigma->0) = -417.09584576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12236
total energy-change (2. order) :-0.7938137E-01 (-0.8755310E-03)
number of electron 674.0000015 magnetization 0.8317611
augmentation part 200.1842786 magnetization 0.6691013
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.204340 electrons x Angstroem
Tr[quadrupol] -14399.521386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001222 eV
added-field ion interaction 4.920759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39738E-01 rms(broyden)= 0.39735E-01
rms(prec ) = 0.43227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
22.7821 5.1965 2.7800 2.5390 2.5390 1.8465 1.8465 1.4017 1.4017 1.2520
0.9751 0.7106 0.7106 0.8115 0.7216 0.7216 0.7599 0.7599 0.6354 0.6354
0.5856 0.5856 0.3766 0.3766 0.3648 0.3648 0.1250 0.3180 0.3071 0.2871
0.2567 0.2541 0.2436 0.2408 0.2383 0.1998 0.1905 0.1876 0.1698 0.1682
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57171725
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399682.31965284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43144878
PAW double counting = 61897.52368183 -60277.01841126
entropy T*S EENTRO = 0.00235052
eigenvalues EBANDS = -2586.11018204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17444122 eV
energy without entropy = -417.17679174 energy(sigma->0) = -417.17522472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12600
total energy-change (2. order) :-0.4239535E-01 (-0.1131548E-02)
number of electron 674.0000015 magnetization 0.5547954
augmentation part 200.1962385 magnetization 0.3953309
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.263483 electrons x Angstroem
Tr[quadrupol] -14398.540139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002031 eV
added-field ion interaction 18.136984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51024E-01 rms(broyden)= 0.51021E-01
rms(prec ) = 0.57707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
22.8929 7.5016 2.7553 2.7553 2.2933 1.8463 1.8463 1.4299 1.4299 1.2843
0.8720 0.8720 0.7107 0.7107 0.7895 0.7895 0.7171 0.7171 0.6815 0.6815
0.5610 0.5610 0.3766 0.3766 0.3951 0.1250 0.3614 0.3338 0.3076 0.2871
0.2871 0.2556 0.2556 0.2419 0.2419 0.2380 0.1998 0.1905 0.1876 0.1698
0.1682 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.78713317
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399650.04339215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33131498
PAW double counting = 61902.80856422 -60282.34782186
entropy T*S EENTRO = 0.00235906
eigenvalues EBANDS = -2631.49960053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21683657 eV
energy without entropy = -417.21919563 energy(sigma->0) = -417.21762292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.5751765E-01 (-0.5066094E-03)
number of electron 674.0000015 magnetization 0.4126901
augmentation part 200.1983130 magnetization 0.2799269
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.292740 electrons x Angstroem
Tr[quadrupol] -14398.028643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002507 eV
added-field ion interaction 25.391481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46662E-01 rms(broyden)= 0.46661E-01
rms(prec ) = 0.54226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
23.0077 8.1744 2.7537 2.7537 2.2147 1.8462 1.8462 1.4507 1.4507 1.1347
1.1347 0.7108 0.7108 0.8527 0.8527 0.7202 0.7202 0.7711 0.6808 0.6808
0.5562 0.5562 0.5584 0.3766 0.3766 0.3679 0.3679 0.1250 0.3304 0.3073
0.2952 0.2683 0.2574 0.2530 0.2433 0.2406 0.2385 0.1998 0.1905 0.1876
0.1698 0.1682 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.04115444
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399633.01957576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25128233
PAW double counting = 61905.23849926 -60284.77815924
entropy T*S EENTRO = 0.00210433
eigenvalues EBANDS = -2655.75426612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27435422 eV
energy without entropy = -417.27645855 energy(sigma->0) = -417.27505567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10605
total energy-change (2. order) :-0.3643571E-01 (-0.9414078E-04)
number of electron 674.0000015 magnetization 0.2686489
augmentation part 200.1952273 magnetization 0.1749378
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.281343 electrons x Angstroem
Tr[quadrupol] -14398.167211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002316 eV
added-field ion interaction 26.921154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37106E-01 rms(broyden)= 0.37106E-01
rms(prec ) = 0.42557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
23.0917 8.7537 2.7396 2.7396 2.2202 1.8462 1.8462 1.4839 1.4839 1.2584
1.2584 0.9174 0.9174 0.7108 0.7108 0.7254 0.7254 0.7046 0.7046 0.6621
0.6138 0.6138 0.5683 0.4904 0.3766 0.3766 0.1250 0.3628 0.3628 0.3231
0.3061 0.2880 0.2598 0.2550 0.2550 0.2418 0.2418 0.2382 0.1998 0.1905
0.1876 0.1698 0.1682 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.57101849
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399633.64839437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21819824
PAW double counting = 61907.20043882 -60286.74807488
entropy T*S EENTRO = 0.00205935
eigenvalues EBANDS = -2656.65064211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31078993 eV
energy without entropy = -417.31284928 energy(sigma->0) = -417.31147638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.4734029E-01 (-0.1563208E-03)
number of electron 674.0000015 magnetization -0.0561320
augmentation part 200.1903907 magnetization -0.1032771
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.268348 electrons x Angstroem
Tr[quadrupol] -14398.244658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002107 eV
added-field ion interaction 26.478429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25037E-01 rms(broyden)= 0.25037E-01
rms(prec ) = 0.27472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
23.6078 6.8803 2.9555 1.7541 1.7541 2.2932 1.6961 1.6961 1.0196 1.0196
0.7199 0.7199 0.8844 0.8844 0.6970 0.6970 0.6247 0.6247 0.6075 0.6075
0.5457 0.3692 0.3692 0.1331 0.3365 0.3180 0.1654 0.1682 0.1706 0.2042
0.1877 0.1941 0.2999 0.2873 0.2634 0.2571 0.2468 0.2382 0.2400 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.12850254
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399635.88097744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17741432
PAW double counting = 61910.12354896 -60289.68604300
entropy T*S EENTRO = 0.00189696
eigenvalues EBANDS = -2653.96707909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35813023 eV
energy without entropy = -417.36002719 energy(sigma->0) = -417.35876255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12570
total energy-change (2. order) : 0.1137026E-02 (-0.3283165E-03)
number of electron 674.0000015 magnetization 0.0748174
augmentation part 200.1746830 magnetization 0.1097872
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.239116 electrons x Angstroem
Tr[quadrupol] -14398.228587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001673 eV
added-field ion interaction 15.032804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26964E-01 rms(broyden)= 0.26962E-01
rms(prec ) = 0.35368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
23.3541 7.4280 2.9519 1.8020 1.8020 2.2215 1.8927 1.8927 1.0819 1.0819
0.8807 0.8807 0.7099 0.7099 0.7313 0.7313 0.6221 0.6221 0.6510 0.6510
0.5491 0.4121 0.3697 0.3697 0.1397 0.3276 0.3170 0.1654 0.1681 0.1712
0.2047 0.1942 0.1877 0.2930 0.2786 0.2629 0.2569 0.2382 0.2396 0.2438
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.68331182
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399649.59772185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22680817
PAW double counting = 61903.63747415 -60283.13230894
entropy T*S EENTRO = 0.00211597
eigenvalues EBANDS = -2628.92127904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35699320 eV
energy without entropy = -417.35910917 energy(sigma->0) = -417.35769852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.3084920E-01 (-0.1097035E-03)
number of electron 674.0000015 magnetization 0.1771762
augmentation part 200.1676929 magnetization 0.1857648
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.223354 electrons x Angstroem
Tr[quadrupol] -14398.388767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001459 eV
added-field ion interaction 19.373154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13315E-01 rms(broyden)= 0.13312E-01
rms(prec ) = 0.15540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
23.1287 8.9085 2.9410 1.7959 1.7959 2.2198 2.2198 2.0323 1.2698 1.2698
0.8817 0.8817 0.7152 0.7152 0.7164 0.7164 0.6810 0.6810 0.6035 0.6035
0.5536 0.5536 0.3743 0.3743 0.1370 0.3521 0.3187 0.3187 0.1654 0.1681
0.1703 0.1937 0.2043 0.1878 0.2925 0.2758 0.2588 0.2570 0.2379 0.2438
0.2397 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.02387501
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399649.71341148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20582962
PAW double counting = 61904.10998551 -60283.58471641
entropy T*S EENTRO = 0.00203574
eigenvalues EBANDS = -2633.17604692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38784240 eV
energy without entropy = -417.38987814 energy(sigma->0) = -417.38852098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11409
total energy-change (2. order) :-0.3647185E-01 (-0.1050224E-03)
number of electron 674.0000015 magnetization 0.1203273
augmentation part 200.1626400 magnetization 0.1013585
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.215225 electrons x Angstroem
Tr[quadrupol] -14398.395997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001355 eV
added-field ion interaction 20.594475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17165E-01 rms(broyden)= 0.17165E-01
rms(prec ) = 0.22542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
23.2728 9.7552 2.9109 2.2940 2.2940 1.8296 1.8296 1.7920 1.3459 1.3459
0.8881 0.8881 0.7171 0.7171 0.6979 0.6979 0.7114 0.7114 0.6114 0.6114
0.5221 0.5221 0.5118 0.3741 0.3741 0.1383 0.3460 0.3198 0.3198 0.1654
0.1681 0.1710 0.1876 0.1943 0.2039 0.2921 0.2764 0.2622 0.2578 0.2380
0.2387 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.24530030
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399649.87282810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18043845
PAW double counting = 61903.07432929 -60282.52433170
entropy T*S EENTRO = 0.00194714
eigenvalues EBANDS = -2634.27377616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42431425 eV
energy without entropy = -417.42626139 energy(sigma->0) = -417.42496330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.2677724E-01 (-0.2147581E-04)
number of electron 674.0000015 magnetization 0.0049734
augmentation part 200.1635265 magnetization -0.0093747
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.212951 electrons x Angstroem
Tr[quadrupol] -14398.395911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001327 eV
added-field ion interaction 21.012255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12725E-01 rms(broyden)= 0.12725E-01
rms(prec ) = 0.17162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
23.4461 10.5806 2.9183 2.3708 2.3708 1.8324 1.8324 1.4635 1.4635 1.3721
1.0993 0.8856 0.8856 0.7119 0.7119 0.7102 0.7102 0.7415 0.6268 0.6268
0.6555 0.6555 0.5087 0.3923 0.3687 0.3687 0.1380 0.3428 0.3203 0.3128
0.1654 0.1681 0.1709 0.1876 0.1944 0.2038 0.2917 0.2768 0.2637 0.2558
0.2385 0.2385 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.66310815
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399649.40473818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15295126
PAW double counting = 61901.61012269 -60281.05673083
entropy T*S EENTRO = 0.00199619
eigenvalues EBANDS = -2635.16240730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45109149 eV
energy without entropy = -417.45308768 energy(sigma->0) = -417.45175689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.3748368E-01 (-0.3207721E-04)
number of electron 674.0000015 magnetization 0.0310460
augmentation part 200.1660436 magnetization 0.0336641
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.204476 electrons x Angstroem
Tr[quadrupol] -14398.396168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001223 eV
added-field ion interaction 20.176007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89531E-02 rms(broyden)= 0.89529E-02
rms(prec ) = 0.12329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
19.7998 9.3233 2.6976 2.2448 2.2448 1.8048 1.8048 1.3390 1.3390 1.0152
0.7480 0.7480 0.7971 0.7971 0.8097 0.6611 0.6611 0.6173 0.6173 0.5079
0.5079 0.4397 0.0967 0.3660 0.3660 0.1653 0.1678 0.1678 0.1877 0.1998
0.2106 0.3251 0.3095 0.2895 0.3068 0.2769 0.2541 0.2391 0.2441 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.82696361
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399649.65833261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11165250
PAW double counting = 61899.14559655 -60278.59250580
entropy T*S EENTRO = 0.00208355
eigenvalues EBANDS = -2634.06863950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48857517 eV
energy without entropy = -417.49065872 energy(sigma->0) = -417.48926969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.1435917E-01 (-0.1881196E-04)
number of electron 674.0000015 magnetization 0.0608444
augmentation part 200.1662437 magnetization 0.0596866
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.195219 electrons x Angstroem
Tr[quadrupol] -14398.424842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001115 eV
added-field ion interaction 19.262567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84693E-02 rms(broyden)= 0.84691E-02
rms(prec ) = 0.12095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
19.5230 9.8547 2.6952 2.2961 2.2961 1.8135 1.8135 1.8020 1.2977 1.2977
0.7418 0.7418 0.7727 0.7727 0.8001 0.6981 0.6202 0.6202 0.6199 0.6199
0.4943 0.4943 0.0929 0.3703 0.3703 0.3598 0.1688 0.1675 0.1653 0.1877
0.1998 0.2109 0.3224 0.3087 0.3002 0.2900 0.2766 0.2527 0.2440 0.2392
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.91363208
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399651.14125784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10002674
PAW double counting = 61898.78406287 -60278.23390876
entropy T*S EENTRO = 0.00215866
eigenvalues EBANDS = -2631.67225463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50293435 eV
energy without entropy = -417.50509300 energy(sigma->0) = -417.50365390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9496
total energy-change (2. order) :-0.7675248E-02 (-0.1135441E-04)
number of electron 674.0000015 magnetization 0.0421971
augmentation part 200.1657817 magnetization 0.0334561
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.190390 electrons x Angstroem
Tr[quadrupol] -14398.142560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001060 eV
added-field ion interaction 12.537550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54275E-02 rms(broyden)= 0.54272E-02
rms(prec ) = 0.69350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
19.5532 9.9976 2.6838 2.4167 2.4167 1.8377 1.8377 2.0388 1.3708 1.3708
0.7578 0.7578 0.8012 0.8012 0.7683 0.7683 0.6281 0.6031 0.6031 0.5902
0.5902 0.0931 0.4342 0.4342 0.3704 0.3704 0.1688 0.1675 0.1654 0.1877
0.1998 0.2108 0.3391 0.3147 0.3091 0.2969 0.2900 0.2766 0.2526 0.2392
0.2440 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.18867007
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399652.36791820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09432707
PAW double counting = 61898.25273426 -60277.70046912
entropy T*S EENTRO = 0.00212343
eigenvalues EBANDS = -2623.72468364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51060959 eV
energy without entropy = -417.51273303 energy(sigma->0) = -417.51131741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8463
total energy-change (2. order) :-0.2347029E-02 (-0.5181057E-05)
number of electron 674.0000015 magnetization 0.0079729
augmentation part 200.1657005 magnetization 0.0018515
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.181556 electrons x Angstroem
Tr[quadrupol] -14398.080314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000964 eV
added-field ion interaction 9.247339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41306E-02 rms(broyden)= 0.41304E-02
rms(prec ) = 0.54827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
19.9508 9.9762 2.7588 2.7588 1.8753 1.8753 2.4428 2.1828 1.3816 1.3816
0.8907 0.8907 0.7159 0.7159 0.7819 0.7819 0.6787 0.6207 0.6207 0.6254
0.6254 0.4835 0.4835 0.0905 0.3959 0.3647 0.3647 0.1687 0.1675 0.1653
0.1877 0.1997 0.2096 0.3266 0.3122 0.3092 0.2911 0.2793 0.2766 0.2522
0.2392 0.2441 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.89855513
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399654.09419251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09402468
PAW double counting = 61897.66858165 -60277.11785473
entropy T*S EENTRO = 0.00214468
eigenvalues EBANDS = -2618.70882206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51295662 eV
energy without entropy = -417.51510130 energy(sigma->0) = -417.51367152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7772
total energy-change (2. order) :-0.8728488E-03 (-0.3072516E-05)
number of electron 674.0000015 magnetization -0.0034444
augmentation part 200.1657435 magnetization -0.0033763
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.174340 electrons x Angstroem
Tr[quadrupol] -14398.079187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000889 eV
added-field ion interaction 7.319290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27213E-02 rms(broyden)= 0.27210E-02
rms(prec ) = 0.38968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
19.9464 10.2699 3.3154 2.7393 1.8996 1.8996 2.2654 2.2654 1.3875 1.3875
0.9228 0.9228 0.6979 0.6979 0.8044 0.8044 0.7330 0.6360 0.6360 0.6452
0.6452 0.4980 0.4980 0.0797 0.4316 0.3680 0.3680 0.3602 0.1689 0.1653
0.1675 0.1875 0.1996 0.2091 0.3248 0.3098 0.3039 0.2899 0.2767 0.2714
0.2518 0.2392 0.2441 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.97058095
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399655.70098847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09536035
PAW double counting = 61897.25306147 -60276.70455077
entropy T*S EENTRO = 0.00216404
eigenvalues EBANDS = -2615.17406359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51382947 eV
energy without entropy = -417.51599352 energy(sigma->0) = -417.51455082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7114
total energy-change (2. order) :-0.6556286E-03 (-0.1795547E-05)
number of electron 674.0000015 magnetization -0.0052485
augmentation part 200.1657938 magnetization -0.0034835
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.170855 electrons x Angstroem
Tr[quadrupol] -14398.096502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000854 eV
added-field ion interaction 6.663235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17188E-02 rms(broyden)= 0.17185E-02
rms(prec ) = 0.23754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
14.1339 9.4665 3.3103 2.5736 1.6897 1.6897 2.1217 1.9714 1.2908 0.7363
0.7363 0.7590 0.7590 0.9004 0.8303 0.8303 0.5879 0.5879 0.6170 0.6170
0.0617 0.4644 0.3896 0.1874 0.1710 0.1676 0.1653 0.3683 0.3504 0.2215
0.3268 0.3239 0.2990 0.2908 0.2751 0.2649 0.2569 0.2444 0.2383 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.31456154
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399656.60752859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09649074
PAW double counting = 61897.12808508 -60276.58028447
entropy T*S EENTRO = 0.00214890
eigenvalues EBANDS = -2613.61256484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51448510 eV
energy without entropy = -417.51663400 energy(sigma->0) = -417.51520140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6979
total energy-change (2. order) :-0.6463319E-03 (-0.1455303E-05)
number of electron 674.0000015 magnetization -0.0073783
augmentation part 200.1659073 magnetization -0.0052059
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.169336 electrons x Angstroem
Tr[quadrupol] -14398.318080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000839 eV
added-field ion interaction 10.645881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11942E-02 rms(broyden)= 0.11939E-02
rms(prec ) = 0.14373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
14.1388 9.7665 3.5352 2.5925 1.7090 1.7090 2.0777 2.0087 1.4157 0.9909
0.7361 0.7361 0.7552 0.7552 0.8575 0.8575 0.6007 0.6007 0.6143 0.6143
0.0679 0.4598 0.4232 0.3845 0.3532 0.3532 0.1709 0.1676 0.1653 0.1875
0.3256 0.2185 0.3085 0.2924 0.2814 0.2759 0.2567 0.2515 0.2381 0.2406
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.29722255
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399656.97656805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09664213
PAW double counting = 61897.10926102 -60276.56118541
entropy T*S EENTRO = 0.00217310
eigenvalues EBANDS = -2617.22728331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51513143 eV
energy without entropy = -417.51730454 energy(sigma->0) = -417.51585580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6517
total energy-change (2. order) :-0.3564699E-03 (-0.7975421E-06)
number of electron 674.0000015 magnetization -0.0042933
augmentation part 200.1659019 magnetization -0.0018840
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.167927 electrons x Angstroem
Tr[quadrupol] -14398.408558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000825 eV
added-field ion interaction 12.060370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65851E-03 rms(broyden)= 0.65804E-03
rms(prec ) = 0.77122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
14.2687 9.7031 3.7410 2.5844 1.7083 1.7083 2.0802 2.0802 1.9211 1.0649
0.7398 0.7398 0.7527 0.7527 0.8657 0.8657 0.6614 0.6614 0.6029 0.6029
0.5011 0.5011 0.0692 0.4009 0.3693 0.3457 0.3457 0.1707 0.1676 0.1653
0.1873 0.3243 0.2140 0.3047 0.2925 0.2753 0.2753 0.2567 0.2369 0.2405
0.2467 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.71172480
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399657.32385513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09714437
PAW double counting = 61897.19751402 -60276.64995153
entropy T*S EENTRO = 0.00215509
eigenvalues EBANDS = -2618.29482606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51548790 eV
energy without entropy = -417.51764300 energy(sigma->0) = -417.51620627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5951
total energy-change (2. order) :-0.2788627E-03 (-0.6336705E-06)
number of electron 674.0000015 magnetization -0.0011979
augmentation part 200.1659612 magnetization 0.0000850
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.166824 electrons x Angstroem
Tr[quadrupol] -14398.396490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000814 eV
added-field ion interaction 11.483405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57208E-03 rms(broyden)= 0.57157E-03
rms(prec ) = 0.67718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
14.2970 9.8729 3.9985 2.5912 1.7094 1.7094 2.2220 2.2220 1.9180 1.2327
0.7524 0.7524 0.7489 0.7489 0.8914 0.8358 0.8358 0.5984 0.5984 0.6172
0.6172 0.0694 0.4740 0.4100 0.3942 0.3628 0.1705 0.1673 0.1653 0.1871
0.3466 0.2109 0.3345 0.3207 0.3003 0.2936 0.2722 0.2754 0.2568 0.2349
0.2402 0.2441 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.13477081
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399657.64269128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09774726
PAW double counting = 61897.19924088 -60276.65109336
entropy T*S EENTRO = 0.00215709
eigenvalues EBANDS = -2617.40050470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51576677 eV
energy without entropy = -417.51792385 energy(sigma->0) = -417.51648580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4733
total energy-change (2. order) :-0.1608637E-03 (-0.3039444E-06)
number of electron 674.0000015 magnetization 0.0017185
augmentation part 200.1658512 magnetization 0.0019561
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.165754 electrons x Angstroem
Tr[quadrupol] -14398.384840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000804 eV
added-field ion interaction 10.915230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45958E-03 rms(broyden)= 0.45897E-03
rms(prec ) = 0.55551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
14.3098 10.2583 4.0922 2.5795 2.2959 2.2959 1.6930 1.6930 1.9033 1.3350
1.0083 0.7441 0.7441 0.7623 0.7623 0.8525 0.8525 0.0672 0.6002 0.6002
0.6262 0.5674 0.5674 0.4852 0.4006 0.1653 0.1673 0.1705 0.1870 0.3712
0.3577 0.2112 0.3449 0.3332 0.3196 0.2992 0.2936 0.2735 0.2735 0.2568
0.2347 0.2403 0.2460 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.56660657
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399657.97326017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09845710
PAW double counting = 61897.26725229 -60276.71908465
entropy T*S EENTRO = 0.00215302
eigenvalues EBANDS = -2616.50265831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51592763 eV
energy without entropy = -417.51808065 energy(sigma->0) = -417.51664530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3986
total energy-change (2. order) :-0.1097076E-03 (-0.1814022E-06)
number of electron 674.0000015 magnetization 0.0030806
augmentation part 200.1658025 magnetization 0.0027140
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.165075 electrons x Angstroem
Tr[quadrupol] -14398.366421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000797 eV
added-field ion interaction 10.378005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37045E-03 rms(broyden)= 0.36970E-03
rms(prec ) = 0.49212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
11.1835 6.7211 4.0693 2.3287 2.3287 1.7705 1.5600 1.4625 1.0755 1.0755
1.0996 0.7095 0.7095 0.7206 0.7206 0.7396 0.7396 0.6396 0.6396 0.0521
0.4502 0.4502 0.4036 0.1675 0.1653 0.1866 0.3547 0.3547 0.3521 0.3366
0.2283 0.2283 0.3146 0.3000 0.2896 0.2769 0.2704 0.2403 0.2438 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.02938803
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399658.14349779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09871430
PAW double counting = 61897.27906052 -60276.73085193
entropy T*S EENTRO = 0.00215677
eigenvalues EBANDS = -2615.79561376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51603734 eV
energy without entropy = -417.51819411 energy(sigma->0) = -417.51675626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3900
total energy-change (2. order) :-0.6461020E-04 (-0.1226480E-06)
number of electron 674.0000015 magnetization 0.0076657
augmentation part 200.1658479 magnetization 0.0069732
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.164465 electrons x Angstroem
Tr[quadrupol] -14398.349972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000791 eV
added-field ion interaction 9.848909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34381E-03 rms(broyden)= 0.34301E-03
rms(prec ) = 0.45220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
11.2007 7.5362 3.9986 2.3515 2.3515 1.7795 1.6370 1.6370 1.0942 1.0942
1.0849 0.7216 0.7216 0.8235 0.8235 0.7644 0.7644 0.6473 0.6473 0.0541
0.4459 0.4459 0.4381 0.4038 0.1675 0.1653 0.1866 0.3616 0.3616 0.3419
0.2271 0.2271 0.3211 0.2388 0.2437 0.2463 0.2704 0.2769 0.2921 0.2946
0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.50029820
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399658.32987025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09886328
PAW double counting = 61897.23579262 -60276.68770189
entropy T*S EENTRO = 0.00215464
eigenvalues EBANDS = -2615.08024509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51610195 eV
energy without entropy = -417.51825659 energy(sigma->0) = -417.51682016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3727
total energy-change (2. order) :-0.3060118E-04 (-0.9815361E-07)
number of electron 674.0000015 magnetization 0.0047536
augmentation part 200.1658209 magnetization 0.0030221
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.164174 electrons x Angstroem
Tr[quadrupol] -14398.355025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000789 eV
added-field ion interaction 9.831528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40251E-03 rms(broyden)= 0.40182E-03
rms(prec ) = 0.46296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
11.2816 7.5858 4.1580 2.5399 2.2436 1.9880 1.8176 1.5367 1.0846 1.0846
1.0990 1.0990 0.7239 0.7239 0.7547 0.7547 0.7524 0.6700 0.6207 0.0571
0.5131 0.5131 0.4298 0.4068 0.1676 0.1653 0.3768 0.1866 0.3582 0.3466
0.3345 0.3211 0.2249 0.2249 0.2995 0.2921 0.2859 0.2745 0.2627 0.2387
0.2462 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.48291969
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399658.44921192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09911245
PAW double counting = 61897.21813409 -60276.66978777
entropy T*S EENTRO = 0.00216011
eigenvalues EBANDS = -2614.94406573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51613255 eV
energy without entropy = -417.51829266 energy(sigma->0) = -417.51685259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3163
total energy-change (2. order) :-0.2168529E-04 (-0.4898580E-07)
number of electron 674.0000015 magnetization 0.0035138
augmentation part 200.1658687 magnetization 0.0022829
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.163912 electrons x Angstroem
Tr[quadrupol] -14398.360323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000786 eV
added-field ion interaction 9.815825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21710E-03 rms(broyden)= 0.21582E-03
rms(prec ) = 0.23256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
11.3414 7.7944 4.1374 2.8948 2.1820 2.1820 1.8199 1.5939 1.1062 1.1062
1.3038 1.1016 0.7307 0.7307 0.7485 0.7485 0.7105 0.6579 0.6579 0.6286
0.0551 0.4904 0.4639 0.4639 0.4028 0.1676 0.1653 0.1845 0.1916 0.3618
0.3618 0.3397 0.2236 0.2368 0.2533 0.2436 0.2464 0.3210 0.3092 0.2737
0.2737 0.2919 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.46721923
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399658.54531522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09911521
PAW double counting = 61897.16403802 -60276.61580607
entropy T*S EENTRO = 0.00215667
eigenvalues EBANDS = -2614.83216860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51615423 eV
energy without entropy = -417.51831091 energy(sigma->0) = -417.51687312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2943
total energy-change (2. order) :-0.1632166E-04 (-0.3340747E-07)
number of electron 674.0000015 magnetization 0.0016975
augmentation part 200.1658873 magnetization 0.0008034
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.163725 electrons x Angstroem
Tr[quadrupol] -14398.387683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000784 eV
added-field ion interaction 10.293092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14530E-03 rms(broyden)= 0.14340E-03
rms(prec ) = 0.15823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
11.4737 7.6155 4.1853 2.9511 2.2266 2.2266 1.8134 1.6370 1.1482 1.1482
1.3449 1.1036 0.7203 0.7203 0.7696 0.7464 0.7464 0.7037 0.7037 0.0548
0.5925 0.5303 0.5303 0.4614 0.4038 0.1678 0.1653 0.1859 0.1953 0.3662
0.3561 0.3385 0.3229 0.3229 0.3055 0.2987 0.2920 0.2762 0.2714 0.2298
0.2298 0.2416 0.2442 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.94448807
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399658.59406900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09911049
PAW double counting = 61897.14018919 -60276.59197429
entropy T*S EENTRO = 0.00215963
eigenvalues EBANDS = -2615.26068118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51617056 eV
energy without entropy = -417.51833018 energy(sigma->0) = -417.51689043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2714
total energy-change (2. order) :-0.9892399E-05 (-0.2109149E-07)
number of electron 674.0000015 magnetization 0.0016975
augmentation part 200.1658873 magnetization 0.0008034
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.163660 electrons x Angstroem
Tr[quadrupol] -14398.388864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000784 eV
added-field ion interaction 10.289010 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.94040633
Ewald energy TEWEN = 349814.79397322
-Hartree energ DENC = -399658.61284624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09906855
PAW double counting = 61897.12941816 -60276.58123745
entropy T*S EENTRO = 0.00215812
eigenvalues EBANDS = -2615.23775444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51618045 eV
energy without entropy = -417.51833857 energy(sigma->0) = -417.51689982
--------------------------------------------------------------------------------------------------------
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 -73.9854 2 -73.9842 3 -73.9865 4 -73.9813 5 -73.9797
6 -73.9639 7 -73.9816 8 -73.9795 9 -73.9652 10 -73.9799
11 -73.9818 12 -73.9812 13 -73.9646 14 -73.9791 15 -73.9793
16 -73.9627 17 -74.4946 18 -74.4873 19 -74.4965 20 -74.4813
21 -74.4929 22 -74.4822 23 -74.4887 24 -74.4597 25 -74.4934
26 -74.4965 27 -74.4823 28 -74.4658 29 -74.5079 30 -74.5022
31 -74.4615 32 -74.5032 33 -74.4691 34 -74.4609 35 -74.4821
36 -74.4712 37 -74.4679 38 -74.4739 39 -74.4744 40 -74.4678
41 -74.4685 42 -74.4778 43 -74.4748 44 -74.4736 45 -74.4717
46 -74.4775 47 -74.4735 48 -74.4654 49 -74.0117 50 -73.9425
51 -74.2804 52 -73.9504 53 -73.9448 54 -73.9656 55 -73.9398
56 -73.9808 57 -73.9442 58 -73.9455 59 -73.9613 60 -73.9750
61 -73.9748 62 -73.9583 63 -73.9820 64 -73.9742 65 -41.3861
66 -41.1894 67 -40.0437 68 -40.7736 69 -78.0213 70 -77.2929
71 -75.7369 72 -76.1305 73 -94.3071
E-fermi : -0.3034 XC(G=0): -5.1720 alpha+bet : -5.3685
Fermi energy: -0.3033659934
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9627 1.00000
2 -22.4329 1.00000
3 -21.6424 1.00000
4 -20.2517 1.00000
5 -10.3954 1.00000
6 -10.0922 1.00000
7 -9.9263 1.00000
8 -9.6796 1.00000
9 -8.5691 1.00000
10 -8.0959 1.00000
11 -8.0903 1.00000
12 -8.0902 1.00000
13 -8.0873 1.00000
14 -8.0803 1.00000
15 -8.0800 1.00000
16 -7.6553 1.00000
17 -7.4376 1.00000
18 -7.3948 1.00000
19 -7.1779 1.00000
20 -7.1561 1.00000
21 -7.1520 1.00000
22 -7.0822 1.00000
23 -7.0137 1.00000
24 -7.0099 1.00000
25 -7.0090 1.00000
26 -6.9990 1.00000
27 -6.9971 1.00000
28 -6.9956 1.00000
29 -6.9939 1.00000
30 -6.9926 1.00000
31 -6.8057 1.00000
32 -6.5514 1.00000
33 -6.5480 1.00000
34 -6.5395 1.00000
35 -6.2569 1.00000
36 -6.2492 1.00000
37 -6.2483 1.00000
38 -6.2459 1.00000
39 -6.2447 1.00000
40 -6.2433 1.00000
41 -6.2427 1.00000
42 -6.2390 1.00000
43 -6.2387 1.00000
44 -6.2371 1.00000
45 -6.2367 1.00000
46 -6.2348 1.00000
47 -6.2322 1.00000
48 -6.2321 1.00000
49 -6.2279 1.00000
50 -6.1543 1.00000
51 -6.1464 1.00000
52 -6.1440 1.00000
53 -6.1178 1.00000
54 -6.0964 1.00000
55 -6.0866 1.00000
56 -6.0827 1.00000
57 -6.0816 1.00000
58 -6.0787 1.00000
59 -6.0765 1.00000
60 -6.0496 1.00000
61 -5.9229 1.00000
62 -5.8886 1.00000
63 -5.8844 1.00000
64 -5.8833 1.00000
65 -5.8784 1.00000
66 -5.8707 1.00000
67 -5.7949 1.00000
68 -5.7652 1.00000
69 -5.7615 1.00000
70 -5.7588 1.00000
71 -5.7563 1.00000
72 -5.7550 1.00000
73 -5.7053 1.00000
74 -5.4179 1.00000
75 -5.4104 1.00000
76 -5.4078 1.00000
77 -5.4065 1.00000
78 -5.4051 1.00000
79 -5.4027 1.00000
80 -5.3427 1.00000
81 -5.3203 1.00000
82 -5.3155 1.00000
83 -5.2621 1.00000
84 -5.2538 1.00000
85 -5.2505 1.00000
86 -5.2501 1.00000
87 -5.2492 1.00000
88 -5.2296 1.00000
89 -5.2153 1.00000
90 -5.2140 1.00000
91 -5.2108 1.00000
92 -5.2076 1.00000
93 -5.2028 1.00000
94 -5.1998 1.00000
95 -4.9386 1.00000
96 -4.8175 1.00000
97 -4.8052 1.00000
98 -4.8022 1.00000
99 -4.7977 1.00000
100 -4.7930 1.00000
101 -4.7710 1.00000
102 -4.7514 1.00000
103 -4.7503 1.00000
104 -4.7452 1.00000
105 -4.7434 1.00000
106 -4.7403 1.00000
107 -4.7392 1.00000
108 -4.7368 1.00000
109 -4.7329 1.00000
110 -4.7325 1.00000
111 -4.7292 1.00000
112 -4.7234 1.00000
113 -4.6842 1.00000
114 -4.6066 1.00000
115 -4.6017 1.00000
116 -4.5981 1.00000
117 -4.5950 1.00000
118 -4.5937 1.00000
119 -4.5306 1.00000
120 -4.3396 1.00000
121 -4.3235 1.00000
122 -4.3162 1.00000
123 -4.3129 1.00000
124 -4.3069 1.00000
125 -4.3045 1.00000
126 -4.3008 1.00000
127 -4.2981 1.00000
128 -4.2937 1.00000
129 -4.2406 1.00000
130 -4.2157 1.00000
131 -4.2101 1.00000
132 -4.1961 1.00000
133 -4.1640 1.00000
134 -4.1573 1.00000
135 -4.1481 1.00000
136 -4.1462 1.00000
137 -4.1423 1.00000
138 -4.1410 1.00000
139 -4.1123 1.00000
140 -4.0076 1.00000
141 -3.9998 1.00000
142 -3.9950 1.00000
143 -3.9924 1.00000
144 -3.9897 1.00000
145 -3.9843 1.00000
146 -3.9805 1.00000
147 -3.9778 1.00000
148 -3.9625 1.00000
149 -3.8729 1.00000
150 -3.8709 1.00000
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152 -3.7699 1.00000
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154 -3.7639 1.00000
155 -3.7595 1.00000
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159 -3.6782 1.00000
160 -3.5353 1.00000
161 -3.5197 1.00000
162 -3.5188 1.00000
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164 -3.5143 1.00000
165 -3.5058 1.00000
166 -3.4429 1.00000
167 -3.4300 1.00000
168 -3.4210 1.00000
169 -3.4190 1.00000
170 -3.4094 1.00000
171 -3.4043 1.00000
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174 -3.3543 1.00000
175 -3.3506 1.00000
176 -3.3393 1.00000
177 -3.3316 1.00000
178 -3.3273 1.00000
179 -3.3253 1.00000
180 -3.3230 1.00000
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182 -3.3197 1.00000
183 -3.3183 1.00000
184 -3.3163 1.00000
185 -3.3156 1.00000
186 -3.3128 1.00000
187 -3.3091 1.00000
188 -3.3081 1.00000
189 -3.3026 1.00000
190 -3.3015 1.00000
191 -3.2989 1.00000
192 -3.2970 1.00000
193 -3.2827 1.00000
194 -3.1898 1.00000
195 -3.1843 1.00000
196 -3.1782 1.00000
197 -3.1759 1.00000
198 -3.1711 1.00000
199 -3.1701 1.00000
200 -3.1396 1.00000
201 -3.1245 1.00000
202 -3.1223 1.00000
203 -3.1105 1.00000
204 -3.1022 1.00000
205 -3.0984 1.00000
206 -3.0664 1.00000
207 -3.0632 1.00000
208 -3.0262 1.00000
209 -3.0242 1.00000
210 -3.0167 1.00000
211 -2.9986 1.00000
212 -2.9976 1.00000
213 -2.9941 1.00000
214 -2.9786 1.00000
215 -2.9549 1.00000
216 -2.9075 1.00000
217 -2.6321 1.00000
218 -2.6216 1.00000
219 -2.6161 1.00000
220 -2.6138 1.00000
221 -2.6134 1.00000
222 -2.6101 1.00000
223 -2.6041 1.00000
224 -2.5408 1.00000
225 -2.5393 1.00000
226 -2.5362 1.00000
227 -2.5342 1.00000
228 -2.5339 1.00000
229 -2.5303 1.00000
230 -2.5044 1.00000
231 -2.5006 1.00000
232 -2.4958 1.00000
233 -2.4331 1.00000
234 -2.4236 1.00000
235 -2.3990 1.00000
236 -2.3530 1.00000
237 -2.3483 1.00000
238 -2.3417 1.00000
239 -2.3405 1.00000
240 -2.3383 1.00000
241 -2.3272 1.00000
242 -2.2627 1.00000
243 -2.2470 1.00000
244 -2.2426 1.00000
245 -2.2388 1.00000
246 -2.2360 1.00000
247 -2.1440 1.00000
248 -1.9757 1.00000
249 -1.9687 1.00000
250 -1.9654 1.00000
251 -1.9461 1.00000
252 -1.9453 1.00000
253 -1.9435 1.00000
254 -1.9027 1.00000
255 -1.8887 1.00000
256 -1.8831 1.00000
257 -1.8753 1.00000
258 -1.8592 1.00000
259 -1.8567 1.00000
260 -1.8552 1.00000
261 -1.8531 1.00000
262 -1.8430 1.00000
263 -1.8261 1.00000
264 -1.8229 1.00000
265 -1.8218 1.00000
266 -1.8197 1.00000
267 -1.8176 1.00000
268 -1.8123 1.00000
269 -1.6723 1.00000
270 -1.6649 1.00000
271 -1.6636 1.00000
272 -1.6493 1.00000
273 -1.6338 1.00000
274 -1.6318 1.00000
275 -1.5938 1.00000
276 -1.5848 1.00000
277 -1.5783 1.00000
278 -1.5748 1.00000
279 -1.5630 1.00000
280 -1.5453 1.00000
281 -1.5300 1.00000
282 -1.5256 1.00000
283 -1.5204 1.00000
284 -1.5164 1.00000
285 -1.5142 1.00000
286 -1.5092 1.00000
287 -1.5039 1.00000
288 -1.3827 1.00000
289 -1.3821 1.00000
290 -1.3687 1.00000
291 -1.3662 1.00000
292 -1.3622 1.00000
293 -1.3607 1.00000
294 -1.3400 1.00000
295 -1.2681 1.00000
296 -1.2640 1.00000
297 -1.2520 1.00000
298 -1.0747 1.00000
299 -1.0693 1.00000
300 -1.0451 1.00000
301 -0.8749 1.00000
302 -0.8663 1.00000
303 -0.8452 1.00000
304 -0.8398 1.00000
305 -0.8372 1.00000
306 -0.8339 1.00000
307 -0.7891 1.00000
308 -0.7865 1.00000
309 -0.7588 1.00000
310 -0.6500 1.00000
311 -0.6439 1.00000
312 -0.6400 1.00000
313 -0.6343 1.00000
314 -0.6317 1.00000
315 -0.5664 1.00000
316 -0.5365 1.00000
317 -0.5269 1.00000
318 -0.4659 1.00002
319 -0.4423 1.00031
320 -0.4401 1.00038
321 -0.4327 1.00078
322 -0.3355 0.93823
323 -0.3254 0.83546
324 -0.2815 0.16605
325 -0.2784 0.13030
326 -0.2643 0.01493
327 -0.2628 0.00692
328 -0.2614 0.00067
329 -0.2593 -0.00803
330 -0.2589 -0.00953
331 -0.2556 -0.01976
332 -0.2528 -0.02624
333 -0.2524 -0.02694
334 -0.2507 -0.02986
335 -0.2317 -0.03050
336 -0.2145 -0.01532
337 -0.2117 -0.01320
338 -0.2091 -0.01137
339 -0.0614 -0.00000
340 -0.0570 -0.00000
341 -0.0447 -0.00000
342 -0.0375 -0.00000
343 -0.0348 -0.00000
344 -0.0311 -0.00000
345 -0.0279 -0.00000
346 -0.0274 -0.00000
347 -0.0106 -0.00000
348 -0.0092 -0.00000
349 -0.0049 -0.00000
350 -0.0013 -0.00000
351 0.0010 -0.00000
352 0.0038 -0.00000
353 0.1365 -0.00000
354 0.2619 -0.00000
355 0.2651 -0.00000
356 0.2717 -0.00000
357 0.2908 -0.00000
358 0.2918 -0.00000
359 0.2997 -0.00000
360 0.3985 -0.00000
361 0.6348 -0.00000
362 0.6391 -0.00000
363 0.6909 -0.00000
364 1.7497 0.00000
365 1.7514 0.00000
366 1.7533 0.00000
367 1.7554 0.00000
368 1.7568 0.00000
369 1.7572 0.00000
370 1.8751 0.00000
371 2.0340 0.00000
372 2.0563 0.00000
373 2.0708 0.00000
374 2.0847 0.00000
375 2.0883 0.00000
376 2.0938 0.00000
377 2.1017 0.00000
378 2.1290 0.00000
379 2.2508 0.00000
380 2.2723 0.00000
381 2.2773 0.00000
382 2.2877 0.00000
383 2.2940 0.00000
384 2.3020 0.00000
385 2.3389 0.00000
386 2.4233 0.00000
387 2.4311 0.00000
388 2.4648 0.00000
389 2.7661 0.00000
390 2.7725 0.00000
391 2.7788 0.00000
392 3.3745 0.00000
393 3.3981 0.00000
394 3.4024 0.00000
395 3.4100 0.00000
396 3.4253 0.00000
397 3.5098 0.00000
398 4.1038 0.00000
399 4.1987 0.00000
400 4.2808 0.00000
401 4.3794 0.00000
402 4.4035 0.00000
403 4.4708 0.00000
404 4.6813 0.00000
405 5.1089 0.00000
406 5.1790 0.00000
407 5.2230 0.00000
408 5.2378 0.00000
409 5.2585 0.00000
410 5.2797 0.00000
411 5.2899 0.00000
412 5.3554 0.00000
413 5.4618 0.00000
414 5.5881 0.00000
415 5.6440 0.00000
416 5.7026 0.00000
417 5.7610 0.00000
418 5.7901 0.00000
419 5.8136 0.00000
420 5.9244 0.00000
421 5.9402 0.00000
422 6.0041 0.00000
423 6.0958 0.00000
424 6.2151 0.00000
425 6.2693 0.00000
426 6.3063 0.00000
427 6.3324 0.00000
428 6.3720 0.00000
429 6.3936 0.00000
430 6.5181 0.00000
431 6.6928 0.00000
432 6.7871 0.00000
433 6.7957 0.00000
434 6.8422 0.00000
435 6.8734 0.00000
436 6.9487 0.00000
437 7.0073 0.00000
438 7.0663 0.00000
439 7.0749 0.00000
440 7.0833 0.00000
441 7.1312 0.00000
442 7.1999 0.00000
443 7.2250 0.00000
444 7.3145 0.00000
445 7.3578 0.00000
446 7.3961 0.00000
447 7.4250 0.00000
448 7.4603 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.9626 1.00000
2 -22.4327 1.00000
3 -21.6422 1.00000
4 -20.2516 1.00000
5 -10.3952 1.00000
6 -10.0920 1.00000
7 -9.6887 1.00000
8 -9.6736 1.00000
9 -9.0032 1.00000
10 -8.3958 1.00000
11 -8.3920 1.00000
12 -8.3295 1.00000
13 -7.7227 1.00000
14 -7.6210 1.00000
15 -7.5032 1.00000
16 -7.5004 1.00000
17 -7.3728 1.00000
18 -7.1998 1.00000
19 -7.1873 1.00000
20 -7.1688 1.00000
21 -7.1612 1.00000
22 -7.1572 1.00000
23 -7.0019 1.00000
24 -6.9852 1.00000
25 -6.9310 1.00000
26 -6.8868 1.00000
27 -6.8266 1.00000
28 -6.8226 1.00000
29 -6.7809 1.00000
30 -6.7619 1.00000
31 -6.7531 1.00000
32 -6.6585 1.00000
33 -6.6454 1.00000
34 -6.6156 1.00000
35 -6.5453 1.00000
36 -6.5397 1.00000
37 -6.5267 1.00000
38 -6.4365 1.00000
39 -6.4248 1.00000
40 -6.4205 1.00000
41 -6.4013 1.00000
42 -6.3960 1.00000
43 -6.2952 1.00000
44 -6.2895 1.00000
45 -6.2734 1.00000
46 -6.2364 1.00000
47 -6.1822 1.00000
48 -6.1800 1.00000
49 -6.1282 1.00000
50 -6.1169 1.00000
51 -6.1050 1.00000
52 -6.0868 1.00000
53 -6.0821 1.00000
54 -6.0752 1.00000
55 -6.0652 1.00000
56 -6.0616 1.00000
57 -6.0391 1.00000
58 -6.0337 1.00000
59 -6.0232 1.00000
60 -6.0184 1.00000
61 -6.0132 1.00000
62 -6.0087 1.00000
63 -6.0078 1.00000
64 -6.0051 1.00000
65 -5.9324 1.00000
66 -5.9275 1.00000
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68 -5.8513 1.00000
69 -5.8195 1.00000
70 -5.7877 1.00000
71 -5.7555 1.00000
72 -5.7252 1.00000
73 -5.6791 1.00000
74 -5.6704 1.00000
75 -5.6696 1.00000
76 -5.6227 1.00000
77 -5.5962 1.00000
78 -5.5898 1.00000
79 -5.4745 1.00000
80 -5.4712 1.00000
81 -5.3650 1.00000
82 -5.3577 1.00000
83 -5.3055 1.00000
84 -5.2981 1.00000
85 -5.2711 1.00000
86 -5.2495 1.00000
87 -5.2363 1.00000
88 -5.1496 1.00000
89 -5.1444 1.00000
90 -5.1305 1.00000
91 -5.1251 1.00000
92 -5.0930 1.00000
93 -5.0720 1.00000
94 -5.0652 1.00000
95 -5.0548 1.00000
96 -5.0175 1.00000
97 -4.9672 1.00000
98 -4.9546 1.00000
99 -4.9254 1.00000
100 -4.8943 1.00000
101 -4.8685 1.00000
102 -4.8529 1.00000
103 -4.8414 1.00000
104 -4.8172 1.00000
105 -4.8085 1.00000
106 -4.7896 1.00000
107 -4.7780 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) -37.66226
E6 (eV) : -19.8990
E8 (eV) : -17.7632
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385415.62948384664.26390************ -197.60242 329.75052 154.12485
Hartree395573.32985394979.37021************ -75.22974 220.89831 184.46910
E(xc) -2991.19146 -2991.92467 -3010.67629 -0.49692 0.40247 -0.19818
Local ************************798981.88669 245.62551 -543.24362 -348.62564
n-local 310.42852 310.36664 248.14972 -0.54816 0.72800 -0.82983
augment 3336.06060 3337.37314 3449.34505 1.34619 -0.88144 0.62490
Kinetic 9855.72790 9861.98897 10169.73529 26.93309 -7.53559 11.56062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63280 -39.56880 -26.56796 -0.00027 -0.01920 -0.03423
-------------------------------------------------------------------------------------
Total -65.69144 -63.88971 6.16774 0.02729 0.09945 1.09159
in kB -34.03191 -33.09851 3.19524 0.01414 0.05152 0.56551
external pressure = -21.31 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.154E+01 -.837E+00 0.106E+04 -.156E+01 0.827E+00 -.106E+04 -.113E-01 -.130E-01 -.209E+00 -.495E-03 -.348E-03 -.302E-03
0.187E+01 -.906E+00 0.105E+04 -.187E+01 0.850E+00 -.105E+04 0.634E-02 -.143E-02 -.299E+00 -.427E-03 0.475E-03 0.399E-03
-.276E+01 0.188E+01 0.106E+04 0.275E+01 -.187E+01 -.105E+04 0.225E-01 -.300E-01 -.328E+00 -.226E-03 -.816E-03 -.106E-03
-.318E+00 0.151E+01 0.105E+04 0.312E+00 -.149E+01 -.105E+04 0.151E-01 -.143E-01 -.300E+00 0.880E-03 0.692E-03 0.194E-03
0.440E+00 0.264E+01 0.106E+04 -.508E+00 -.260E+01 -.106E+04 0.205E-01 -.165E-01 -.304E+00 0.918E-03 -.311E-03 -.503E-03
-.125E+00 -.111E+01 0.105E+04 0.140E+00 0.113E+01 -.105E+04 -.989E-02 -.668E-02 -.303E+00 -.154E-02 0.751E-03 0.319E-03
0.147E+01 0.122E+02 -.759E+03 -.169E+01 -.121E+02 0.759E+03 0.226E+00 -.117E+00 0.126E+00 -.675E-03 -.144E-03 0.234E-03
0.110E+02 -.122E+02 -.772E+03 -.110E+02 0.120E+02 0.772E+03 0.165E-02 0.180E+00 0.195E+00 -.112E-02 -.597E-04 0.452E-03
0.154E+02 0.792E+01 -.786E+03 -.152E+02 -.777E+01 0.786E+03 -.267E+00 -.162E+00 0.655E-01 -.551E-03 0.434E-03 0.777E-03
0.609E+01 -.496E+01 -.779E+03 -.607E+01 0.496E+01 0.779E+03 -.243E-01 -.209E-02 0.440E+00 0.125E-02 -.839E-03 0.701E-03
-.222E+01 0.137E+02 -.775E+03 0.227E+01 -.137E+02 0.775E+03 -.480E-01 -.297E-01 0.529E+00 0.102E-02 0.760E-04 -.119E-03
-.648E+00 -.813E-01 -.788E+03 0.664E+00 0.819E-01 0.787E+03 -.120E-01 0.518E-02 0.465E+00 0.168E-02 0.269E-03 0.796E-03
0.405E+01 0.113E+02 -.777E+03 -.404E+01 -.113E+02 0.777E+03 -.362E-02 -.345E-02 0.438E+00 -.860E-04 0.146E-02 0.815E-03
0.476E+01 -.484E+01 -.781E+03 -.471E+01 0.484E+01 0.780E+03 -.455E-01 0.825E-02 0.527E+00 0.657E-03 0.766E-04 0.169E-03
-.105E+02 -.697E+01 -.778E+03 0.105E+02 0.697E+01 0.778E+03 0.923E-02 -.150E-02 0.453E+00 0.104E-02 -.145E-02 0.540E-03
-.128E+02 0.834E+01 -.756E+03 0.128E+02 -.841E+01 0.755E+03 0.124E-02 0.668E-01 0.539E+00 0.534E-03 -.137E-02 -.324E-03
-.654E+01 -.121E+02 -.750E+03 0.652E+01 0.121E+02 0.750E+03 0.190E-01 -.114E-01 0.414E+00 -.118E-02 -.654E-03 0.300E-03
-.316E+01 0.367E+01 -.778E+03 0.319E+01 -.370E+01 0.777E+03 -.324E-01 0.319E-01 0.530E+00 0.673E-03 -.810E-03 0.273E-03
-.513E+01 -.800E+01 -.783E+03 0.513E+01 0.798E+01 0.783E+03 -.587E-02 0.213E-01 0.455E+00 -.708E-03 0.866E-03 0.933E-03
0.202E+01 0.160E+01 -.782E+03 -.205E+01 -.156E+01 0.782E+03 0.371E-01 -.352E-01 0.522E+00 -.100E-02 0.140E-02 0.708E-03
0.965E+00 -.130E+02 -.773E+03 -.103E+01 0.130E+02 0.773E+03 0.631E-01 -.146E-01 0.544E+00 -.163E-02 0.699E-03 0.286E-03
-.391E+01 0.407E+01 -.791E+03 0.390E+01 -.407E+01 0.790E+03 0.133E-01 0.827E-02 0.379E+00 0.661E-04 0.461E-04 -.244E-03
-.387E+02 0.206E+02 -.243E+04 0.392E+02 -.207E+02 0.243E+04 -.514E+00 0.572E-01 0.849E+00 -.503E-03 -.502E-03 -.599E-04
0.431E+01 0.781E+02 -.256E+04 -.411E+01 -.784E+02 0.256E+04 -.203E+00 0.353E+00 0.976E+00 -.290E-03 0.307E-03 -.134E-03
0.584E+02 0.190E+02 -.244E+04 -.586E+02 -.191E+02 0.244E+04 0.104E+00 0.109E+00 0.201E+01 -.101E-02 0.238E-04 -.518E-03
-.315E+02 0.522E+02 -.260E+04 0.315E+02 -.523E+02 0.260E+04 -.147E-02 0.181E-01 0.693E+00 0.519E-03 -.444E-03 -.522E-03
0.104E+02 -.819E+02 -.253E+04 -.102E+02 0.823E+02 0.253E+04 -.191E+00 -.400E+00 0.812E+00 -.123E-02 0.455E-04 -.712E-04
0.488E+01 -.212E+02 -.263E+04 -.489E+01 0.212E+02 0.263E+04 0.147E-01 0.104E-01 0.927E+00 -.146E-03 0.953E-04 -.542E-03
0.423E+02 -.475E+02 -.259E+04 -.424E+02 0.477E+02 0.259E+04 0.141E+00 -.247E+00 0.735E+00 0.172E-03 -.433E-03 -.500E-03
0.145E+01 0.117E+02 -.263E+04 -.145E+01 -.117E+02 0.263E+04 -.557E-02 0.236E-01 0.944E+00 0.818E-03 -.992E-04 -.205E-03
0.322E+02 0.408E+02 -.260E+04 -.324E+02 -.412E+02 0.260E+04 0.201E+00 0.373E+00 0.120E+01 -.556E-03 0.994E-03 -.223E-03
0.359E+02 0.668E+01 -.260E+04 -.363E+02 -.667E+01 0.260E+04 0.388E+00 -.180E-01 0.106E+01 0.628E-03 -.418E-03 -.589E-03
-.608E+01 0.164E+02 -.263E+04 0.607E+01 -.164E+02 0.263E+04 0.636E-02 -.345E-02 0.975E+00 0.345E-03 0.186E-03 -.600E-03
-.521E+02 0.990E+01 -.258E+04 0.522E+02 -.988E+01 0.258E+04 -.544E-01 -.924E-02 0.829E+00 0.926E-03 -.922E-03 -.219E-03
-.549E+01 0.279E+01 -.263E+04 0.549E+01 -.286E+01 0.263E+04 -.905E-03 0.680E-01 0.986E+00 0.139E-03 0.817E-03 0.540E-03
-.436E+02 -.554E+02 -.257E+04 0.436E+02 0.554E+02 0.257E+04 0.155E-02 0.331E-01 0.563E+00 -.177E-03 -.135E-03 0.620E-03
-.768E+00 -.311E+02 -.262E+04 0.797E+00 0.310E+02 0.262E+04 -.275E-01 0.293E-01 0.956E+00 -.807E-03 0.104E-02 0.147E-03
-.104E+02 -.205E+02 -.262E+04 0.104E+02 0.205E+02 0.262E+04 0.372E-01 -.328E-03 0.981E+00 0.124E-02 -.555E-03 0.171E-03
-.456E+02 0.911E+02 -.272E+03 0.495E+02 -.983E+02 0.270E+03 -.377E+01 0.714E+01 0.149E+01 -.128E-04 -.693E-04 -.612E-04
-.465E+02 -.654E+02 -.247E+03 0.504E+02 0.713E+02 0.243E+03 -.370E+01 -.565E+01 0.449E+01 -.276E-04 -.113E-04 -.721E-04
-.358E+02 0.601E+00 -.315E+03 0.427E+02 -.172E+00 0.317E+03 -.697E+01 -.413E+00 -.194E+01 -.797E-04 -.222E-04 -.846E-04
0.559E+02 -.770E+02 -.326E+03 -.598E+02 0.841E+02 0.328E+03 0.382E+01 -.713E+01 -.168E+01 -.682E-04 -.504E-05 -.804E-04
0.546E+01 0.288E+02 -.168E+04 -.352E+02 -.223E+02 0.170E+04 0.292E+02 -.671E+01 -.249E+02 -.248E-03 -.197E-03 -.550E-03
0.140E+03 0.638E+02 -.186E+04 -.157E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.565E+01 -.468E-03 -.951E-04 -.646E-03
-.317E+03 0.315E+02 -.144E+04 0.363E+03 -.339E+02 0.143E+04 -.470E+02 0.271E+01 0.720E+01 0.346E-03 -.187E-03 0.311E-03
0.135E+03 -.240E+03 -.142E+04 -.157E+03 0.281E+03 0.144E+04 0.219E+02 -.406E+02 -.195E+02 -.298E-03 0.314E-03 0.556E-03
0.902E+02 0.169E+03 -.145E+04 -.952E+02 -.178E+03 0.146E+04 0.654E+01 0.773E+01 -.213E+01 -.131E-03 -.230E-03 0.334E-03
-----------------------------------------------------------------------------------------------
-.165E+02 0.554E+01 0.320E+02 0.568E-12 -.142E-12 0.637E-11 0.165E+02 -.554E+01 -.320E+02 -.941E-03 -.505E-03 0.709E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08672 6.40132 29.04557 -0.006684 0.006413 -0.144443
9.70107 8.80133 29.04548 -0.001249 -0.003578 -0.146907
8.31544 6.40133 29.04564 0.004603 0.006777 -0.143275
6.92931 8.80160 29.04445 -0.002396 0.003958 -0.171847
12.47250 4.00058 29.04586 -0.006319 -0.002023 -0.133393
11.08624 1.60010 29.04445 -0.014365 -0.002282 -0.169568
9.70104 4.00062 29.04453 -0.001549 -0.002156 -0.169101
2.77148 1.60030 29.04573 -0.007071 0.001897 -0.137567
15.24447 8.80224 29.04470 -0.002562 0.015908 -0.164214
13.85853 6.40159 29.04584 -0.004223 0.009967 -0.134226
12.47286 8.80163 29.04463 0.000540 0.004406 -0.166120
5.54358 6.40154 29.04586 0.000377 0.009616 -0.134974
8.31585 1.60007 29.04449 0.011516 -0.003706 -0.169240
6.92973 4.00068 29.04581 0.006076 0.000291 -0.136325
5.54380 1.60010 29.04581 0.004305 -0.003157 -0.135367
4.15756 4.00077 29.04518 -0.003548 0.002042 -0.149386
12.47260 7.20028 2.26868 -0.002074 -0.019543 0.099497
11.08744 4.80103 2.26845 0.012213 0.002512 0.093809
9.70117 7.20083 2.27030 0.002846 -0.007413 0.135987
2.77336 4.79928 2.27282 0.032159 -0.030670 0.188756
11.08633 9.60129 2.26851 -0.012110 -0.005463 0.095573
4.15692 2.40194 2.27214 -0.014135 0.028903 0.173863
2.77243 0.00000 2.26809 0.014251 0.000450 0.085734
1.38882 2.40177 2.27064 0.063809 0.029482 0.141791
8.31546 4.80124 2.26809 0.005125 0.006570 0.085852
6.92986 7.20104 2.26832 0.009427 -0.002831 0.092256
5.54168 4.79964 2.27133 -0.034946 -0.023634 0.155092
4.15756 7.19856 2.26945 -0.001012 -0.056712 0.115979
9.70182 2.39941 2.26831 0.017416 -0.018114 0.091424
8.31577 0.00037 2.26833 0.010202 0.005725 0.091285
6.92721 2.40112 2.26921 -0.046114 0.015983 0.109960
11.08692 0.00050 2.26788 0.003511 0.009065 0.080532
5.53379 3.19814 4.53626 0.004989 0.001694 0.038382
4.15987 5.58851 4.54233 0.002919 0.002747 0.045714
2.78479 3.20186 4.55066 -0.002625 -0.001768 0.042579
12.47338 5.59671 4.52439 0.000067 -0.002011 0.050150
6.93548 0.79647 4.51766 -0.000116 0.004666 0.044681
11.09147 7.99621 4.52176 0.005479 0.005780 0.039157
4.15898 0.79108 4.52191 0.000515 0.004555 0.050448
13.86394 7.99715 4.51675 0.001763 0.001042 0.044039
9.70264 5.59297 4.52519 -0.000072 -0.008180 0.038902
8.32178 3.18909 4.51140 -0.005150 -0.000164 0.044511
6.93390 5.60006 4.51811 -0.001406 -0.005317 0.047574
11.09186 3.19300 4.51754 -0.002088 -0.001869 0.047966
8.31559 7.99599 4.52318 -0.007235 0.004749 0.039511
1.38578 0.79735 4.51689 -0.001031 0.001746 0.043185
5.54192 7.99999 4.51450 -0.002271 -0.000516 0.044295
9.70369 0.79461 4.52796 0.001798 0.003194 0.036288
6.95716 3.98621 6.78163 -0.008590 0.005526 0.001380
5.55642 1.56542 6.81353 -0.005877 0.012693 0.003393
4.15957 3.98146 6.88217 0.002016 -0.002858 -0.094241
8.32295 1.58488 6.83363 -0.000214 0.003085 -0.006351
5.55896 6.40829 6.81177 -0.006357 -0.017322 0.009174
15.24841 8.79124 6.82660 0.002558 0.005504 -0.014000
13.85131 6.40467 6.81985 0.006053 -0.009627 -0.003961
12.47865 8.78771 6.82378 -0.002913 0.000443 -0.015104
2.76630 1.56657 6.81619 0.006992 0.013103 0.002532
12.45484 3.99072 6.82005 0.012609 -0.001684 -0.004697
11.08906 1.58728 6.82635 -0.005811 -0.003016 -0.008445
9.70835 3.98802 6.82859 -0.005136 0.002729 -0.011066
9.70511 8.78238 6.82499 -0.004408 0.000922 -0.014222
8.32322 6.39080 6.83757 -0.005003 -0.005076 0.003959
6.93289 8.78811 6.82306 0.001142 -0.002078 -0.016194
11.08687 6.39076 6.82751 -0.001609 -0.001024 -0.014733
7.22418 3.38422 9.60636 0.115202 -0.039406 -0.070106
7.22264 4.89787 9.24075 0.235592 0.261087 -0.383692
5.17697 4.14073 9.38730 -0.057454 0.017663 -0.092620
3.78607 4.90809 9.32178 -0.028898 -0.007500 0.030170
6.76226 4.22950 9.79304 -0.518499 -0.179965 -1.104923
4.21419 4.05217 9.11894 -0.258744 -0.012664 0.029998
8.49592 4.47791 11.73774 -0.988145 0.340161 0.408112
6.44377 5.72421 12.49606 -0.058937 0.666003 -0.219326
7.03758 4.52120 11.96594 1.540873 -1.035731 1.456143
-----------------------------------------------------------------------------------
total drift: 0.000286 0.000375 0.000670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1784383652 eV
energy without entropy= -455.1805964857 energy(sigma->0) = -455.17915774
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.203 7.796
2 0.376 0.216 7.203 7.796
3 0.376 0.216 7.203 7.796
4 0.376 0.216 7.204 7.796
5 0.376 0.216 7.203 7.795
6 0.376 0.216 7.205 7.797
7 0.376 0.216 7.204 7.796
8 0.376 0.216 7.204 7.795
9 0.376 0.216 7.205 7.797
10 0.376 0.216 7.204 7.795
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.203 7.796
13 0.376 0.216 7.205 7.797
14 0.376 0.216 7.203 7.796
15 0.376 0.216 7.204 7.795
16 0.377 0.216 7.204 7.796
17 0.367 0.276 7.198 7.841
18 0.366 0.276 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.275 7.198 7.839
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.841
24 0.366 0.275 7.202 7.842
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.201 7.842
29 0.367 0.277 7.196 7.840
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.202 7.843
32 0.367 0.276 7.197 7.840
33 0.366 0.274 7.197 7.837
34 0.365 0.273 7.197 7.835
35 0.366 0.274 7.194 7.833
36 0.365 0.273 7.198 7.837
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.367 0.274 7.199 7.839
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.366 0.273 7.199 7.838
49 0.378 0.223 7.215 7.817
50 0.375 0.214 7.210 7.799
51 0.354 0.239 7.168 7.761
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.795
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.203 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.614 0.350 2.115
66 1.149 0.634 0.350 2.134
67 1.140 0.722 0.337 2.199
68 1.167 0.622 0.349 2.138
69 0.148 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.155 0.622 0.000 0.777
72 0.155 0.624 0.000 0.779
73 0.525 0.690 0.111 1.326
--------------------------------------------------
tot 29.46 21.52 462.35 513.33
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 0.000 0.000 0.000
38 0.000 0.000 0.000 0.000
39 0.000 0.000 0.000 0.000
40 0.000 0.000 0.000 0.000
41 0.000 0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 0.000 0.000 0.000
46 0.000 0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 0.000 0.000 0.000
49 0.000 -0.000 0.000 0.000
50 0.000 0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 0.000 0.000 0.000 0.000
53 0.000 0.000 0.000 0.000
54 0.000 0.000 0.000 0.000
55 0.000 0.000 0.000 0.000
56 0.000 0.000 0.000 0.000
57 0.000 0.000 0.000 0.000
58 0.000 0.000 0.000 0.000
59 0.000 0.000 0.000 0.000
60 0.000 0.000 0.000 0.000
61 0.000 0.000 0.000 0.000
62 0.000 0.000 0.000 0.000
63 0.000 0.000 0.000 0.000
64 0.000 0.000 0.000 0.000
65 -0.000 0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6124.351
User time (sec): 4854.057
System time (sec): 1270.293
Elapsed time (sec): 6136.497
Maximum memory used (kb): 220804.
Average memory used (kb): N/A
Minor page faults: 480776
Major page faults: 6
Voluntary context switches: 3791